Molecule FYI-1002653

A

Molecule Summary:

ID: FYI-1002653
Names:
InChIKey: LNEIRZPYHPMBMM-WQKNRVTRSA-L
SMILES: Cc4ccc3O[Fe](Cl)(c1ccccc1)/[N+](=N/c2ccc(N(C)C)cc2)c3c4

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

Molecule ID: FYI-1002653 Edit

Molecule Structure InChIKey: LNEIRZPYHPMBMM-WQKNRVTRSA-L

Molecule Structure SMILES String: Cc4ccc3O[Fe](Cl)(c1ccccc1)/[N+](=N/c2ccc(N(C)C)cc2)c3c4

Download SDF Download SVG Structure in 2D SDF:

FYI-1002653
FYIcenter.com

 27 30  0  0  0  0  0  0  0  0999 V2000
    8.3336    1.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3336    2.7228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5543    3.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1130    3.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1130    4.8370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8924    5.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6719    4.8370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4907    5.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2307    4.8370    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.9431    5.4103    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
    0.6501    6.7889    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0384    6.2972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2754    5.9955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4496    6.6791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2291    8.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9133    8.5762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8179    7.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5340    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0264    2.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0834    3.4352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6719    3.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8924    2.7228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
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  5  4  2  0  0  0  0
  6  5  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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 13 12  2  0  0  0  0
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 15 14  2  0  0  0  0
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 18 10  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  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 22  1  0  0  0  0
 25 24  2  0  0  0  0
 25 19  1  0  0  0  0
 25  9  1  0  0  0  0
 26  7  1  0  0  0  0
 27 26  2  0  0  0  0
 27  4  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002653-3D
FYIcenter.com

 48 51  0  0  0  0  0  0  0  0999 V2000
    0.9474    0.0051    0.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4390    0.1356    0.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0042    1.3713   -0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3744    1.4798   -0.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1824    0.3560   -0.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4845    0.4996   -0.2434 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5094   -1.0100    0.0381 Fe  0  0  3  0  0  0  0  0  0  0  0  0
    7.4763   -1.7312   -2.1290 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.9644   -2.3753    0.5155 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8394   -1.8109    1.4498 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0127   -2.4632    1.8212 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3284   -3.6864    1.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4541   -4.2705    0.3086 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573   -3.6212   -0.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7088   -1.9560    0.2409 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.6118   -3.2102    0.4282 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4308   -4.0042    0.6341 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2576   -3.8905   -0.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0596   -4.4891    0.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0186   -5.3053    1.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7592   -5.7817    2.0644 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5479   -5.2684    1.6609 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6953   -6.6767    3.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2699   -5.5880    2.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4429   -4.9411    1.6723 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6752   -0.9211    0.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2670   -0.9925    0.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6652   -0.4027    1.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5903   -0.6842   -0.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8204    2.4437   -0.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6060   -0.8399    1.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6838   -1.9998    2.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2576   -4.1746    1.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7205   -5.2113   -0.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2311   -6.1429    4.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3905   -6.2381    2.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3594   -5.1274    2.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7393   -1.8499    0.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  2  3  1  0  0  0  0
  2 27  2  0  0  0  0
  3  4  2  0  0  0  0
  3 31  1  0  0  0  0
  4  5  1  0  0  0  0
  4 32  1  0  0  0  0
  5  6  1  0  0  0  0
  5 26  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 15  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 33  1  0  0  0  0
 11 12  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  2  0  0  0  0
 12 35  1  0  0  0  0
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 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 16  2  0  0  0  0
 15 26  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 25  2  0  0  0  0
 18 19  2  0  0  0  0
 18 38  1  0  0  0  0
 19 20  1  0  0  0  0
 19 39  1  0  0  0  0
 20 21  1  0  0  0  0
 20 24  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 40  1  0  0  0  0
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 24 46  1  0  0  0  0
 25 47  1  0  0  0  0
 26 27  1  0  0  0  0
 27 48  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-04-25, 370👍, 0💬