Molecule FYI-1002664

A

Molecule Summary:

ID: FYI-1002664
Names:
InChIKey: CXRAAHHRMBDGAO-VBPHADAZSA-L
SMILES: Cc4ccc3O[Fe](Cl)(c1ccc(C(C)C)cc1)/[N+](=N/c2ccc(O)cc2)c3c4

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

Molecule ID: FYI-1002664 Edit

Molecule Structure InChIKey: CXRAAHHRMBDGAO-VBPHADAZSA-L

Molecule Structure SMILES String: Cc4ccc3O[Fe](Cl)(c1ccc(C(C)C)cc1)/[N+](=N/c2ccc(O)cc2)c3c4

Download SDF Download SVG Structure in 2D SDF:

FYI-1002664
FYIcenter.com

 28 31  0  0  0  0  0  0  0  0999 V2000
    5.3100    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3572    0.9429    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
    5.0417    1.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6846    2.6698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5057    3.3446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4106    2.4578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0952    2.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8747    4.3545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6311    1.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466    0.5610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7355    0.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4401    1.8702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8184    2.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2539    3.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3110    4.5505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7464    5.8906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9327    4.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4972    2.9174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2099    2.3442    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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    3.7693    5.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7693    6.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9896    7.2762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9896    8.6853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2099    6.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2099    5.1625    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  1  0  0  0  0
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  9  7  1  0  0  0  0
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 11 10  2  0  0  0  0
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 12  2  1  0  0  0  0
 13 12  1  0  0  0  0
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 15 14  1  0  0  0  0
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 17 16  1  0  0  0  0
 18 16  1  0  0  0  0
 19 18  2  0  0  0  0
 19 13  1  0  0  0  0
 20 19  1  0  0  0  0
 20  2  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  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 25  1  0  0  0  0
 28 27  2  0  0  0  0
 28 22  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002664-3D
FYIcenter.com

 50 53  0  0  0  0  0  0  0  0999 V2000
    0.9302   -0.0649    0.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4201    0.0597    0.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9887    1.2961   -0.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3581    1.4023   -0.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1528    0.2727   -0.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4604    0.4130   -0.2185 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4723   -1.1082    0.0380 Fe  0  0  3  0  0  0  0  0  0  0  0  0
    7.4066   -1.8042   -2.1393 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.9285   -2.4637    0.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7983   -1.8686    1.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0352   -2.4195    1.6599 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4457   -3.5787    0.9958 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8864   -4.0212    1.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0015   -5.4398    1.7153 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6308   -3.8643   -0.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5377   -4.2317    0.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2637   -3.6784   -0.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6788   -2.0357    0.2538 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.5862   -3.2870    0.4573 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4057   -4.0852    0.6490 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2384   -3.9724   -0.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0587   -4.6292    0.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0581   -5.4838    1.3652 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9194   -6.0580    1.8043 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2538   -5.7258    2.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4161   -5.0302    1.6912 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6501   -1.0023    0.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2427   -1.0724    0.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4291    0.9158    0.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6476   -0.4695    1.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5732   -0.7528   -0.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3800    2.1821   -0.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8136    2.3599   -0.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6983   -1.8913    2.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5034   -5.4984    2.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0750   -5.6983    1.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1998   -4.5218   -0.9493 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7068   -4.1090   -0.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5616   -2.8090   -0.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8406   -5.1234   -0.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6141   -4.1305   -0.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2040   -3.3019   -0.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1384   -4.4486   -0.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0495   -5.8162    1.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2713   -6.4121    2.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3170   -5.1922    2.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7144   -1.9347    0.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  2  3  1  0  0  0  0
  2 28  2  0  0  0  0
  3  4  2  0  0  0  0
  3 32  1  0  0  0  0
  4  5  1  0  0  0  0
  4 33  1  0  0  0  0
  5  6  1  0  0  0  0
  5 27  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 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  2  0  0  0  0
 10 11  2  0  0  0  0
 10 34  1  0  0  0  0
 11 12  1  0  0  0  0
 11 35  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 17  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 19  2  0  0  0  0
 18 27  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 26  2  0  0  0  0
 21 22  2  0  0  0  0
 21 45  1  0  0  0  0
 22 23  1  0  0  0  0
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 23 24  1  0  0  0  0
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 24 47  1  0  0  0  0
 25 26  1  0  0  0  0
 25 48  1  0  0  0  0
 26 49  1  0  0  0  0
 27 28  1  0  0  0  0
 28 50  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-04-25, 1935👍, 0💬