Molecule FYI-1002630

A

Molecule Summary:

ID: FYI-1002630
Names:
InChIKey: HVXLVKLIMXAAGM-SWJSCKDZSA-L
SMILES: Cc4ccc3O[Fe](Cl)(c1c(C)cc(C)cc1C)/[N+](=N/c2ccc(N)cc2)c3c4

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

Molecule ID: FYI-1002630 Edit

Molecule Structure InChIKey: HVXLVKLIMXAAGM-SWJSCKDZSA-L

Molecule Structure SMILES String: Cc4ccc3O[Fe](Cl)(c1c(C)cc(C)cc1C)/[N+](=N/c2ccc(N)cc2)c3c4

Download SDF Download SVG Structure in 2D SDF:

FYI-1002630
FYIcenter.com

 28 31  0  0  0  0  0  0  0  0999 V2000
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    5.7044    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2718    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2085    3.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5779    3.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0105    1.7898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    4.3337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3411    5.3740    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.8046    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.8497    5.5046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.7046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 26 22  1  0  0  0  0
 27 20  1  0  0  0  0
 28  2  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002630-3D
FYIcenter.com

 51 54  0  0  0  0  0  0  0  0999 V2000
    1.2745    0.0802   -0.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7781    0.0698   -0.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5094    1.2650    0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9083    1.2414   -0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5722    0.0184   -0.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9174   -0.0753   -0.2115 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4633   -1.6941   -1.0535 Fe  0  0  3  0  0  0  0  0  0  0  0  0
    6.2752   -1.1257   -2.9397 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.8427   -2.2272    0.4151 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7566   -2.4852    1.8066 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4842   -2.3698    2.5836 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9226   -2.8825    2.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1544   -3.0153    1.8330 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4016   -3.4439    2.5538 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2236   -2.7492    0.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0801   -2.3615   -0.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5099   -3.5427   -0.1105 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3264   -4.1588    0.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9864   -5.4094   -0.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4578   -1.1538   -0.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5903   -3.6881    2.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
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  9 10  1  0  0  0  0
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 28 51  1  0  0  0  0
M  END
$$$$

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2023-04-25, 3691👍, 0💬