Molecule FYI-1002632

A

Molecule Summary:

ID: FYI-1002632
Names:
InChIKey: NFQPAIHWUALTCF-RJQKUYQSSA-M
SMILES: Nc4ccc([N+]2=Cc1ccccc1[Fe]2(Cl)c3ccccc3)cc4

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

Molecule ID: FYI-1002632 Edit

Molecule Structure InChIKey: NFQPAIHWUALTCF-RJQKUYQSSA-M

Molecule Structure SMILES String: Nc4ccc([N+]2=Cc1ccccc1[Fe]2(Cl)c3ccccc3)cc4

Download SDF Download SVG Structure in 2D SDF:

FYI-1002632
FYIcenter.com

 23 26  0  0  0  0  0  0  0  0999 V2000
    9.1655    7.4353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9530    6.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7406    7.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5281    6.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9530    5.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7406    4.6353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5281    5.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157    4.6353    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.0368    5.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.1643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.1643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.7395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.7395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1694    3.2430    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
    5.2098    2.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9188    0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9591    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2906    0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5816    1.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5413    2.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8071    1.8907    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
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  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
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 14 13  1  0  0  0  0
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 16  8  1  0  0  0  0
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 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 22 17  1  0  0  0  0
 23 16  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002632-3D
FYIcenter.com

 39 42  0  0  0  0  0  0  0  0999 V2000
    2.3514    0.4059    0.0427 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9421    0.3083   -0.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2255    1.0944   -0.9606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1725    1.0224   -1.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8520    0.1629   -0.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2626    0.0402   -0.0745 N   0  3  0  0  0  0  0  0  0  0  0  0
   -4.1389    0.7006   -0.7473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5190    0.3773   -0.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6554    0.9369   -1.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9239    0.5571   -0.5603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0394   -0.3471    0.5090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8935   -0.9170    1.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6409   -0.5673    0.5843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8488   -1.3759    1.1792 Fe  0  0  3  0  0  0  0  0  0  0  0  0
   -4.3986   -3.0282    2.6489 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.6666   -0.0010    2.8580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5675   -0.4230    4.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4672    0.5090    5.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4652    1.8751    4.9858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5565    2.3129    3.6685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6519    1.3903    2.6208 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2575   -0.5677    0.8026 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7463    1.7708   -1.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7011    1.6375   -1.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8859    1.4750   -1.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5692    1.6480   -1.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8167    0.9654   -1.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0164   -0.6190    0.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9722   -1.6257    1.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5553   -1.4633    4.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3914    0.1768    6.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3924    2.5971    5.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6406   -1.3126    1.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7885   -1.1864    1.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  2  3  1  0  0  0  0
  2 23  2  0  0  0  0
  3  4  2  0  0  0  0
  3 26  1  0  0  0  0
  4  5  1  0  0  0  0
  4 27  1  0  0  0  0
  5  6  1  0  0  0  0
  5 22  2  0  0  0  0
  6  7  2  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  2  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  2  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  2  0  0  0  0
 17 18  2  0  0  0  0
 17 33  1  0  0  0  0
 18 19  1  0  0  0  0
 18 34  1  0  0  0  0
 19 20  2  0  0  0  0
 19 35  1  0  0  0  0
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 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 23  1  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
M  END
$$$$

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2023-04-25, 1249👍, 0💬