Molecule FYI-1003666

A

Molecule Summary:

ID: FYI-1003666
Names:
InChIKey: CUDMPYFSXAYVJO-LISRRRQHSA-L
SMILES: Cc1ccccc1[N+]3=Cc2cc(Cl)cc(Cl)c2O[Fe]35([OH2+])([OH2+])Oc4c(Cl)cc(Cl)cc4C=[N+]5c6ccccc6C

Received at FYIcenter.com on: 2023-07-16

Molecule ID: FYI-1003666 Edit

Molecule Structure InChIKey: CUDMPYFSXAYVJO-LISRRRQHSA-L

Molecule Structure SMILES String: Cc1ccccc1[N+]3=Cc2cc(Cl)cc(Cl)c2O[Fe]35([OH2+])([OH2+])Oc4c(Cl)cc(Cl)cc4C=[N+]5c6ccccc6C

Download SDF Download SVG Structure in 2D SDF:

FYI-1003666
FYIcenter.com

 39 44  0  0  0  0  0  0  0  0999 V2000
    4.7340    8.8829    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5506    8.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3671    8.8829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1835    8.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.8829    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1835    6.8330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3671    6.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5506    6.8334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7340    6.1497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7340    4.7831    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
    3.6343    6.1557    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    3.0009    5.0557    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    3.5506    4.0998    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6644    2.5054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3671    2.0499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1335    2.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1708    0.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5506    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6683    0.4877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7340    2.0499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3671    4.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7340    3.4165    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.3974    2.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5506    1.3666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9914    0.8824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5227    0.7560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1835    1.3666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0172    2.4779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3671    3.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9176    2.7332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1011    3.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1011    4.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2846    5.4664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2846    6.8330    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.4680    4.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4680    3.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6517    2.7332    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.2846    2.7332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9176    5.4664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  8  2  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 10  1  0  0  0  0
 13 10  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 15  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 20 14  1  0  0  0  0
 21 13  2  0  0  0  0
 21  7  1  0  0  0  0
 22 10  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 25 24  1  0  0  0  0
 26 24  1  0  0  0  0
 27 26  2  0  0  0  0
 28 27  1  0  0  0  0
 29 28  2  0  0  0  0
 29 23  1  0  0  0  0
 30 22  2  0  0  0  0
 31 30  1  0  0  0  0
 32 31  2  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 33  2  0  0  0  0
 36 35  1  0  0  0  0
 37 36  1  0  0  0  0
 38 36  2  0  0  0  0
 38 31  1  0  0  0  0
 39 32  1  0  0  0  0
 39 10  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003666-3D
FYIcenter.com

 63 68  0  0  0  0  0  0  0  0999 V2000
   -0.2574   -1.9258   -7.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4051   -2.4962   -5.9886 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1447   -3.8635   -5.9702 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0243   -4.7271   -4.9040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7288   -4.3245   -3.8924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2439   -3.0387   -3.8991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0727   -1.8781   -4.8090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6464   -0.3821   -4.4093 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.0217    0.1312   -5.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4006    0.3714   -5.8012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5857    0.9341   -7.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7959    1.4625   -7.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9420    2.2003   -9.0214 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.8329    1.4634   -6.5033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7035    0.7630   -5.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0505    0.8051   -4.1574 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.4916    0.1057   -4.9305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3974   -0.7485   -3.8270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7143   -1.1695   -2.8729 Fe  0  0  0  0  0  0  0  0  0  0  0  0
   -3.7559   -1.9375   -1.3744 O   0  3  0  0  0  0  0  0  0  0  0  0
   -3.7472   -2.8943   -3.4897 O   0  3  0  0  0  0  0  0  0  0  0  0
   -1.3177    0.7007   -2.1762 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2523    0.5045   -1.6421 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5296    1.1592   -1.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9582    2.8100   -1.5204 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7293    0.3531   -0.6537 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7325   -1.1067   -0.5941 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9492   -2.1789    0.1058 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7673   -1.6735   -1.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7241   -0.8531   -1.6842 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0568   -1.3260   -2.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9887   -1.6011   -1.8947 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.1600   -2.3824   -0.5401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3815   -1.9551    0.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3951   -2.5449    1.8708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2364   -3.5770    2.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0804   -4.0338    1.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1070   -3.5236   -0.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1749   -4.3820   -0.9158 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2383   -2.6475   -8.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3381   -1.0084   -7.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2871   -1.8248   -7.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6645   -4.3273   -6.7963 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4315   -5.7350   -4.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9225   -4.9804   -3.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7751   -3.0439   -3.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3329    0.1330   -6.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7615    0.9943   -7.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7405    1.9900   -6.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7209   -1.7970   -1.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5255   -1.3933   -0.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7284   -2.8836   -3.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4739   -3.8135   -3.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6854    0.7414   -0.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7300   -2.7705   -1.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2919   -0.8710   -3.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2782   -1.1198    0.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2568   -2.1794    2.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2498   -4.0240    3.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7341   -4.8373    1.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9550   -4.7084   -0.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7542   -5.3030   -1.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9976   -4.0399   -1.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  3 43  1  0  0  0  0
  4  5  1  0  0  0  0
  4 44  1  0  0  0  0
  5  6  2  0  0  0  0
  5 45  1  0  0  0  0
  6  7  1  0  0  0  0
  6 46  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 47  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  2  0  0  0  0
 11 12  2  0  0  0  0
 11 48  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 49  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 32  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 30  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 54  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 55  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 56  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 38  2  0  0  0  0
 34 35  2  0  0  0  0
 34 57  1  0  0  0  0
 35 36  1  0  0  0  0
 35 58  1  0  0  0  0
 36 37  2  0  0  0  0
 36 59  1  0  0  0  0
 37 38  1  0  0  0  0
 37 60  1  0  0  0  0
 38 39  1  0  0  0  0
 39 61  1  0  0  0  0
 39 62  1  0  0  0  0
 39 63  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-07-29, 1484👍, 0💬