Molecule FYI-1002639

A

Molecule Summary:

ID: FYI-1002639
Names:
InChIKey: KRYADUZHVZVVFJ-RJQKUYQSSA-M
SMILES: O=C(O)c4ccc([N+]2=Cc1ccccc1[Fe]2(Cl)c3ccccc3)cc4

Received at FYIcenter.com on: 2023-04-16

Molecule ID: FYI-1002639 Edit

Molecule Structure InChIKey: KRYADUZHVZVVFJ-RJQKUYQSSA-M

Molecule Structure SMILES String: O=C(O)c4ccc([N+]2=Cc1ccccc1[Fe]2(Cl)c3ccccc3)cc4

Download SDF Download SVG Structure in 2D SDF:

FYI-1002639
FYIcenter.com

 25 28  0  0  0  0  0  0  0  0999 V2000
    5.1845    0.5686    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.2281    1.5083    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
    7.6019    1.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3041    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7085    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4107    1.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7085    2.4325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3041    2.4325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3644    3.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0813    2.9050    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.9204    3.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8651    5.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6488    5.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4325    5.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2162    5.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2162    7.1183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3846    3.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6488    2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9170    2.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6570    3.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3861    3.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2738    2.9678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5144    1.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8255    1.1277    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  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  8  3  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 10  2  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 15  2  0  0  0  0
 18 14  1  0  0  0  0
 19 18  2  0  0  0  0
 19 11  1  0  0  0  0
 20  2  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 24 23  1  0  0  0  0
 25 24  2  0  0  0  0
 25 20  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002639-3D
FYIcenter.com

 40 43  0  0  0  0  0  0  0  0999 V2000
    8.0742    3.1855    1.9805 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9006    2.9189    2.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5300    2.5812    3.4402 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9211    2.9511    1.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4234    3.2274   -0.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5993    3.4498   -1.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2717    3.5412   -0.9692 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6830    4.5965   -1.6640 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4883    4.5565   -2.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8538    5.7984   -2.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5251    5.8397   -2.8303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0952    7.0749   -2.9994 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5965    8.2433   -2.6700 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9329    8.1864   -2.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5932    6.9481   -2.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5830    6.3599   -1.8205 Fe  0  0  3  0  0  0  0  0  0  0  0  0
    4.3445    6.8775    0.3914 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5661    8.1289   -1.9890 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1235    9.4230   -1.6894 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8469   10.5169   -2.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9996   10.3154   -2.9413 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4581    9.0191   -3.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7432    7.9313   -2.7010 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6636    3.1015    0.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5246    2.7845    1.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6589    2.2032    3.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4696    3.3982   -0.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0076    3.7638   -2.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9474    3.6509   -2.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0253    4.9247   -3.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1140    7.1302   -3.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1081    9.2029   -2.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    9.1143   -2.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2369    9.5988   -1.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4851   11.5173   -1.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5300   11.1601   -3.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3374    8.8500   -3.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0437    6.9204   -2.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5861    3.1866    0.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1074    2.5595    2.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3 26  1  0  0  0  0
  4  5  1  0  0  0  0
  4 25  2  0  0  0  0
  5  6  2  0  0  0  0
  5 27  1  0  0  0  0
  6  7  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7 24  2  0  0  0  0
  8  9  2  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  2  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  2  0  0  0  0
 13 32  1  0  0  0  0
 14 15  1  0  0  0  0
 14 33  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  2  0  0  0  0
 19 20  2  0  0  0  0
 19 34  1  0  0  0  0
 20 21  1  0  0  0  0
 20 35  1  0  0  0  0
 21 22  2  0  0  0  0
 21 36  1  0  0  0  0
 22 23  1  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
 24 25  1  0  0  0  0
 24 39  1  0  0  0  0
 25 40  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-04-25, 1827👍, 0💬