Molecule FYI-1002640

A

Molecule Summary:

ID: FYI-1002640
Names:
InChIKey: QBTIOEACRXRUEX-DYVFDRNCSA-M
SMILES: O=S(=O)(O)c4ccc([N+]2=Cc1ccccc1[Fe]2(Cl)c3ccccc3)cc4

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

Molecule ID: FYI-1002640 Edit

Molecule Structure InChIKey: QBTIOEACRXRUEX-DYVFDRNCSA-M

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

Download SDF Download SVG Structure in 2D SDF:

FYI-1002640
FYIcenter.com

 26 29  0  0  0  0  0  0  0  0999 V2000
    5.2462    6.9009    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0300    6.1987    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
    2.7472    6.7699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3133    8.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9397    8.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4339    6.0183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8075    5.7264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5096    4.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8832    4.8022    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.8502    3.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6348    2.4889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6784    1.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0140    1.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0575    1.0436    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1179    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1011    0.1040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9972    2.0872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3381    3.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2624    4.2965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2077    5.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2154    4.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3119    3.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5941    3.9492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6367    5.3066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4589    6.0714    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  2  0  0  0  0
 17 15  1  0  0  0  0
 18 15  2  0  0  0  0
 19 14  1  0  0  0  0
 20 19  2  0  0  0  0
 20 11  1  0  0  0  0
 21  2  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 25  2  0  0  0  0
 26 21  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002640-3D
FYIcenter.com

 41 44  0  0  0  0  0  0  0  0999 V2000
    0.6650   -7.1603    1.6198 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4723   -5.9043    0.7616 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0926   -6.4280   -0.6381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8920   -5.0712    1.4067 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9254   -4.9302    0.7597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9634   -5.6388    0.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9260   -4.9380   -0.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4140   -4.0175    0.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100   -4.4287    0.6870 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.7986   -3.6001    0.8961 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9236   -3.9050    0.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6373   -3.0239   -0.7507 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4431   -3.6549   -1.7088 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5687   -5.0516   -1.6740 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9119   -5.8187   -0.7071 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0287   -5.2382    0.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3831   -6.2529    0.9488 Fe  0  0  3  0  0  0  0  0  0  0  0  0
    6.7236   -5.4387    3.1703 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.8966   -8.1096    1.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1878   -8.5172    1.4766 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4461   -9.8772    1.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4010  -10.8002    1.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0976  -10.3605    1.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531   -9.0099    1.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3828   -2.9509    0.6777 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0445   -3.5224    0.8670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6664   -5.6863    1.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9997   -6.6924    0.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6058   -5.4266   -0.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7988   -2.5390    1.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5011   -1.9317   -0.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9438   -3.1076   -2.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1151   -5.5801   -2.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9454   -6.8653   -0.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9703   -7.7822    1.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4496  -10.2111    1.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5948  -11.8544    1.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2886  -11.0663    1.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8651   -8.6489    0.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3929   -1.8590    0.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1299   -2.9955    1.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4 27  1  0  0  0  0
  5  6  1  0  0  0  0
  5 26  2  0  0  0  0
  6  7  2  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  8 25  2  0  0  0  0
  9 10  2  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  2  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  2  0  0  0  0
 14 33  1  0  0  0  0
 15 16  1  0  0  0  0
 15 34  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  2  0  0  0  0
 20 21  2  0  0  0  0
 20 35  1  0  0  0  0
 21 22  1  0  0  0  0
 21 36  1  0  0  0  0
 22 23  2  0  0  0  0
 22 37  1  0  0  0  0
 23 24  1  0  0  0  0
 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
 25 26  1  0  0  0  0
 25 40  1  0  0  0  0
 26 41  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-04-25, 1834👍, 0💬