Molecule FYI-1002636

A

Molecule Summary:

ID: FYI-1002636
Names:
InChIKey: KJDTYAJWEADDPE-SWJSCKDZSA-L
SMILES: Cc1ccc/3c(c1)O[Fe](Cl)(c2cc(C)cc(C)c2)[N+]3=N\\c4ccc(N)cc4

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

Molecule ID: FYI-1002636 Edit

Molecule Structure InChIKey: KJDTYAJWEADDPE-SWJSCKDZSA-L

Molecule Structure SMILES String: Cc1ccc/3c(c1)O[Fe](Cl)(c2cc(C)cc(C)c2)[N+]3=N\c4ccc(N)cc4

Download SDF Download SVG Structure in 2D SDF:

FYI-1002636
FYIcenter.com

 27 30  0  0  0  0  0  0  0  0999 V2000
    3.7776    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8257    0.9438    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
    3.5090    1.4493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1515    2.6723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9716    3.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7284    4.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8755    2.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0961    1.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.1795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4129    0.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2054    0.6505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9106    1.8720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2902    2.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7260    3.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1057    3.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7822    4.5549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4027    4.2616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9668    2.9202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5252    3.1367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2465    5.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2353    6.5779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4568    7.2831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4568    8.6934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6782    6.5779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  4  1  0  0  0  0
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 12 11  1  0  0  0  0
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 18 17  2  0  0  0  0
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 19 18  1  0  0  0  0
 19  2  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 23  2  0  0  0  0
 25 24  1  0  0  0  0
 26 24  1  0  0  0  0
 27 26  2  0  0  0  0
 27 21  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002636-3D
FYIcenter.com

 48 51  0  0  0  0  0  0  0  0999 V2000
    0.7235   -0.2086    0.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2154   -0.1270    0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0120   -1.2403    0.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4098   -1.1144    0.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0587    0.1290    0.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2016    1.2136   -0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8223    1.1014   -0.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7344    2.4120   -0.1821 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5613    2.5156    0.0526 Fe  0  0  3  0  0  0  0  0  0  0  0  0
    7.0929    2.1707   -2.1408 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4855    3.0661    0.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5070    4.2871    1.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6915    4.9798    1.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6759    6.3182    1.9865 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8854    4.4464    0.7881 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8765    3.2121    0.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1355    2.6786   -0.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6680    2.5043   -0.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4677    0.4809    0.2216 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.5057   -0.2403    0.3655 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5829   -1.6698    0.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8459   -2.5891   -0.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8141   -3.9450    0.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5871   -4.4155    1.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4757   -5.7652    1.6030 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4467   -3.5347    1.8338 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4427   -2.1745    1.5113 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3644   -1.2482    0.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3698    0.1672   -0.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2963    0.4312    0.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5497   -2.2024    0.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8901   -2.0122    0.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2283    1.9872   -0.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5603    4.6967    1.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6495    6.5861    2.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0157    7.1040    1.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3421    6.3021    2.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8064    5.0016    0.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3808    1.6899   -0.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6421    1.5828   -0.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2175   -2.2457   -1.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1581   -4.6217   -0.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7564   -6.3878    1.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0133   -6.1049    2.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0792   -3.8909    2.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0733   -1.4979    2.0755 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  7  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  2  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7 33  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 18  2  0  0  0  0
 12 13  2  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 16  2  0  0  0  0
 15 38  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 27  2  0  0  0  0
 22 23  2  0  0  0  0
 22 43  1  0  0  0  0
 23 24  1  0  0  0  0
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 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
 26 27  1  0  0  0  0
 26 47  1  0  0  0  0
 27 48  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-04-25, 1999👍, 0💬