Molecule FYI-1002652

A

Molecule Summary:

ID: FYI-1002652
Names:
InChIKey: VQTMBGMJGAYMGT-WQKNRVTRSA-L
SMILES: Cc4ccc3O[Fe](Cl)(c1cc(C)cc(C)c1)/[N+](=N/c2ccc(N(C)C)cc2)c3c4

Received at FYIcenter.com on: 2023-04-17

Molecule ID: FYI-1002652 Edit

Molecule Structure InChIKey: VQTMBGMJGAYMGT-WQKNRVTRSA-L

Molecule Structure SMILES String: Cc4ccc3O[Fe](Cl)(c1cc(C)cc(C)c1)/[N+](=N/c2ccc(N(C)C)cc2)c3c4

Download SDF Download SVG Structure in 2D SDF:

FYI-1002652
FYIcenter.com

 29 32  0  0  0  0  0  0  0  0999 V2000
    8.3358    1.3138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3358    2.7235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5567    3.4284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1149    3.4284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1149    4.8382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8969    5.5284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6730    4.8382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4915    5.4413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2312    4.8382    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.9433    5.4116    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
    0.6503    6.7906    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0390    6.2988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2763    5.9969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4507    6.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7609    6.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2301    8.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9140    8.5785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6935    9.9708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8184    7.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7049    3.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2693    1.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    0.7545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5916    1.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5349    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0272    2.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0839    3.4362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6730    3.4284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8939    2.7235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  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 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 14  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 17  2  0  0  0  0
 19 12  1  0  0  0  0
 20 10  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  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
 27 21  1  0  0  0  0
 27  9  1  0  0  0  0
 28  7  1  0  0  0  0
 29 28  2  0  0  0  0
 29  4  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002652-3D
FYIcenter.com

 54 57  0  0  0  0  0  0  0  0999 V2000
    1.0167   -0.0667    0.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5085    0.0661    0.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0720    1.3095   -0.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4426    1.4239   -0.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2458    0.2988   -0.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5532    0.4535   -0.3398 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5749   -1.0663   -0.0980 Fe  0  0  3  0  0  0  0  0  0  0  0  0
    7.5242   -1.7129   -2.2903 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0053   -2.4445    0.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9019   -1.9055    1.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0970   -2.5494    1.5590 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0626   -1.9156    2.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4018   -3.7547    0.9153 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4999   -4.3124   -0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8702   -5.5504   -0.7735 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2787   -3.6629   -0.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7771   -2.0157    0.0927 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.6931   -3.2712    0.2859 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5175   -4.0702    0.4894 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3447   -3.9662   -0.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1541   -4.5676    0.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1139   -5.3716    1.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8549   -5.8372    1.9281 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4517   -5.3296    1.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7814   -6.7151    3.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3655   -5.6458    1.9497 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5340   -5.0005    1.5328 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7424   -0.9839    0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3407   -1.0622    0.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5112    0.9125    0.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7254   -0.4827    1.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6692   -0.7479   -0.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4581    2.1920   -0.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8907    2.3886   -0.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6650   -0.9448    1.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6578   -0.9669    2.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0089   -1.6760    1.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2748   -2.6035    3.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3503   -4.2370    1.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8860   -5.9069   -0.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8785   -5.3131   -1.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1346   -6.3550   -0.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6081   -4.0556   -1.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3125   -3.3158   -1.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2737   -4.3309   -0.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4344   -4.5953    0.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9356   -4.8075    2.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1083   -6.1718    1.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7410   -7.1040    3.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1498   -7.5973    2.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3123   -6.1691    3.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4787   -6.2847    2.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4510   -5.1773    2.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8058   -1.9251    0.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  2  3  1  0  0  0  0
  2 29  2  0  0  0  0
  3  4  2  0  0  0  0
  3 33  1  0  0  0  0
  4  5  1  0  0  0  0
  4 34  1  0  0  0  0
  5  6  1  0  0  0  0
  5 28  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  2  0  0  0  0
 10 11  2  0  0  0  0
 10 35  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 14  2  0  0  0  0
 13 39  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 18  2  0  0  0  0
 17 28  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  2  0  0  0  0
 20 21  2  0  0  0  0
 20 44  1  0  0  0  0
 21 22  1  0  0  0  0
 21 45  1  0  0  0  0
 22 23  1  0  0  0  0
 22 26  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 26 27  1  0  0  0  0
 26 52  1  0  0  0  0
 27 53  1  0  0  0  0
 28 29  1  0  0  0  0
 29 54  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-04-25, 398👍, 0💬