Molecule FYI-1002663

A

Molecule Summary:

ID: FYI-1002663
Names:
InChIKey: KBWMGCPVCYSKMI-VBPHADAZSA-L
SMILES: Cc4ccc3O[Fe](Cl)(c1cc(C)cc(C)c1)/[N+](=N/c2ccc(O)cc2)c3c4

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

Molecule ID: FYI-1002663 Edit

Molecule Structure InChIKey: KBWMGCPVCYSKMI-VBPHADAZSA-L

Molecule Structure SMILES String: Cc4ccc3O[Fe](Cl)(c1cc(C)cc(C)c1)/[N+](=N/c2ccc(O)cc2)c3c4

Download SDF Download SVG Structure in 2D SDF:

FYI-1002663
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
    7.7822    4.5549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2181    5.8963    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
    4.6783    2.3465    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.5252    3.1368    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
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    3.4568    7.2831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4568    8.6935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    6.5779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    5.1674    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
  6  5  1  0  0  0  0
  7  5  2  0  0  0  0
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  9  8  1  0  0  0  0
 10  8  2  0  0  0  0
 10  3  1  0  0  0  0
 11  2  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 15  1  0  0  0  0
 18 17  2  0  0  0  0
 18 12  1  0  0  0  0
 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-1002663-3D
FYIcenter.com

 47 50  0  0  0  0  0  0  0  0999 V2000
    0.8736   -0.0742    0.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3638    0.0515    0.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9361    1.2868   -0.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3020    1.3937   -0.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0997    0.2663   -0.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4096    0.4057   -0.3351 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4221   -1.1158   -0.0810 Fe  0  0  3  0  0  0  0  0  0  0  0  0
    7.3415   -1.8114   -2.2559 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.8652   -2.5033    0.3214 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8537   -1.9100    1.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0513   -2.5653    1.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1195   -1.8791    2.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2705   -3.8318    0.8336 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2796   -4.4446    0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5544   -5.7625   -0.6089 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0551   -3.7855   -0.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6204   -2.0431    0.1409 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.5230   -3.2934    0.3406 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3412   -4.0948    0.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1695   -3.9806   -0.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9917   -4.6430    0.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9962   -5.5036    1.2640 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8578   -6.0814    1.7041 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2002   -5.7462    1.9295 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3584   -5.0472    1.5716 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5936   -1.0077    0.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1878   -1.0786    0.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3700    0.9049    0.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5893   -0.4764    1.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5172   -0.7653   -0.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3217    2.1713   -0.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7569    2.3523   -0.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6771   -0.9066    1.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7726   -0.8752    2.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0165   -1.7189    1.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3784   -2.4866    3.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2226   -4.3232    1.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5798   -6.1285   -0.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4765   -5.6473   -1.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8197   -6.5214   -0.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1284   -3.3063   -1.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0689   -4.4539   -0.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0113   -5.8308    1.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2224   -6.4405    2.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655   -5.2188    2.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6582   -1.9386    0.6084 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 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  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 13  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  2  0  0  0  0
 13 37  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 18  2  0  0  0  0
 17 26  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 25  2  0  0  0  0
 20 21  2  0  0  0  0
 20 42  1  0  0  0  0
 21 22  1  0  0  0  0
 21 43  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 44  1  0  0  0  0
 24 25  1  0  0  0  0
 24 45  1  0  0  0  0
 25 46  1  0  0  0  0
 26 27  1  0  0  0  0
 27 47  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-04-25, 378👍, 0💬