Molecule FYI-1002633

A

Molecule Summary:

ID: FYI-1002633
Names:
InChIKey: PSTFANWKENIWEG-KOWHYRDCSA-M
SMILES: CNc4ccc([N+]2=Cc1ccccc1[Fe]2(Cl)c3ccccc3)cc4

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

Molecule ID: FYI-1002633 Edit

Molecule Structure InChIKey: PSTFANWKENIWEG-KOWHYRDCSA-M

Molecule Structure SMILES String: CNc4ccc([N+]2=Cc1ccccc1[Fe]2(Cl)c3ccccc3)cc4

Download SDF Download SVG Structure in 2D SDF:

FYI-1002633
FYIcenter.com

 24 27  0  0  0  0  0  0  0  0999 V2000
    5.1850    0.5686    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.2289    1.5085    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
    4.9175    2.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6575    3.1988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3865    3.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2741    2.9682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5147    1.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8260    1.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6027    1.2164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3051    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7096    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4119    1.2164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7096    2.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3051    2.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3652    3.4767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0821    2.9054    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.9209    3.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8656    5.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6492    5.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4328    5.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2164    5.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3849    3.6784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6492    2.9054    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
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  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
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 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 20  1  0  0  0  0
 24 23  2  0  0  0  0
 24 17  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002633-3D
FYIcenter.com

 42 45  0  0  0  0  0  0  0  0999 V2000
    5.1594   -0.2952   -0.7892 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8987   -0.5875    0.4269 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4544   -0.3816    1.7875 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1087   -1.0811    2.8102 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6393   -1.0883    4.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4686   -0.3840    4.5248 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6582   -0.8312    5.6922 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.1406   -1.6464    6.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4319   -3.0628    6.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0117   -4.0021    7.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3785   -5.2587    6.6259 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2332   -5.5263    5.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5753   -4.6113    4.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0862   -3.4209    4.9931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7254   -1.9616    4.4953 Fe  0  0  3  0  0  0  0  0  0  0  0  0
    1.2609   -0.1856    4.8328 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7166   -2.5923    2.8522 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0025   -3.8238    2.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5783   -4.1135    0.9938 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8051   -3.1910    0.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4351   -1.9714    0.8936 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9062   -1.6919    2.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3662    0.4276    2.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1758   -3.7719    8.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8087   -6.0102    7.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5011   -3.3862   -0.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1616   -1.2481    0.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8368    1.0040    1.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  2  3  1  0  0  0  0
  2 28  1  0  0  0  0
  3  4  1  0  0  0  0
  3 24  2  0  0  0  0
  4  5  2  0  0  0  0
  4 29  1  0  0  0  0
  5  6  1  0  0  0  0
  5 30  1  0  0  0  0
  6  7  1  0  0  0  0
  6 23  2  0  0  0  0
  7  8  2  3  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  2  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  2  0  0  0  0
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 13 14  1  0  0  0  0
 13 35  1  0  0  0  0
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 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
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 17 22  2  0  0  0  0
 18 19  2  0  0  0  0
 18 36  1  0  0  0  0
 19 20  1  0  0  0  0
 19 37  1  0  0  0  0
 20 21  2  0  0  0  0
 20 38  1  0  0  0  0
 21 22  1  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 24  1  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-04-25, 2750👍, 0💬