Molecule FYI-1002646

A

Molecule Summary:

ID: FYI-1002646
Names:
InChIKey: FBYHZZWKPIZPMD-SWJSCKDZSA-L
SMILES: Cc4ccc3O[Fe](Cl)(c1c(C)c(C)c(C)c(C)c1C)/[N+](=N/c2ccc(N)cc2)c3c4

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

Molecule ID: FYI-1002646 Edit

Molecule Structure InChIKey: FBYHZZWKPIZPMD-SWJSCKDZSA-L

Molecule Structure SMILES String: Cc4ccc3O[Fe](Cl)(c1c(C)c(C)c(C)c(C)c1C)/[N+](=N/c2ccc(N)cc2)c3c4

Download SDF Download SVG Structure in 2D SDF:

FYI-1002646
FYIcenter.com

 30 33  0  0  0  0  0  0  0  0999 V2000
    4.1992    0.8276    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.2425    1.7670    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
    3.9319    2.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6455    3.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8033    4.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4017    4.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1597    5.5267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3107    3.2763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5303    1.8897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4392    1.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8409    1.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0605    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6157    1.4751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6642    7.3748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8800    8.0768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8800    9.4806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0958    7.3748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0958    5.9709    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  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  6  2  0  0  0  0
  9  8  1  0  0  0  0
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 11 10  1  0  0  0  0
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 12  3  1  0  0  0  0
 13 12  1  0  0  0  0
 14  2  1  0  0  0  0
 15 14  1  0  0  0  0
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 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
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 21 20  2  0  0  0  0
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 22 21  1  0  0  0  0
 22  2  1  0  0  0  0
 23 22  2  0  0  0  0
 24 23  1  0  0  0  0
 25 24  2  0  0  0  0
 26 25  1  0  0  0  0
 27 26  2  0  0  0  0
 28 27  1  0  0  0  0
 29 27  1  0  0  0  0
 30 29  2  0  0  0  0
 30 24  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002646-3D
FYIcenter.com

 57 60  0  0  0  0  0  0  0  0999 V2000
    1.1774    0.0909    0.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6806    0.0797    0.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4094    1.2783    0.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8051    1.2567    0.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4773    0.0327    0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8204   -0.0595   -0.0546 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3802   -1.6776   -0.8852 Fe  0  0  3  0  0  0  0  0  0  0  0  0
    6.2023   -1.1121   -2.7816 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.7859   -2.2163    0.5764 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7079   -2.4727    1.9632 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3987   -2.3253    2.6889 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8869   -2.8857    2.6635 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8468   -3.1972    4.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1249   -3.0179    1.9622 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3987   -3.4547    2.6728 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1774   -2.7411    0.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4661   -2.8648   -0.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9993   -2.3475   -0.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9436   -2.0408   -1.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6531   -2.3057   -0.1506 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.4272   -3.5301    0.0457 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2456   -4.1458    0.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9176   -5.4029    0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7108   -6.0179    0.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8097   -5.3777    1.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5350   -5.9444    1.4637 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1713   -4.1622    1.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3641   -1.1426   -0.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  4  5  1  0  0  0  0
  4 35  1  0  0  0  0
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  5 29  2  0  0  0  0
  6  7  1  0  0  0  0
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  7 20  1  0  0  0  0
  9 10  1  0  0  0  0
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 20 21  2  0  0  0  0
 20 29  1  0  0  0  0
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 22 23  1  0  0  0  0
 22 28  2  0  0  0  0
 23 24  2  0  0  0  0
 23 51  1  0  0  0  0
 24 25  1  0  0  0  0
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 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
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 29 30  1  0  0  0  0
 30 57  1  0  0  0  0
M  END
$$$$

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2023-04-25, 361👍, 0💬