Molecule FYI-1002670

A

Molecule Summary:

ID: FYI-1002670
Names:
InChIKey: IOGDYBUSJJDYHC-UHFFFAOYSA-M
SMILES: Cc5cc(C4CC3c1cccc[n+]1[Fe](Cl)(c2ccccc2)=[N+]3N4)ccn5

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

Molecule ID: FYI-1002670 Edit

Molecule Structure InChIKey: IOGDYBUSJJDYHC-UHFFFAOYSA-M

Molecule Structure SMILES String: Cc5cc(C4CC3c1cccc[n+]1[Fe](Cl)(c2ccccc2)=[N+]3N4)ccn5

Download SDF Download SVG Structure in 2D SDF:

FYI-1002670
FYIcenter.com

 26 30  0  0  0  0  0  0  0  0999 V2000
    9.3465    4.7767    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.1286    4.0735    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
    9.3081    3.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3429    1.9984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4139    1.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6669    1.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7405    3.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5611    3.9461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8439    4.6456    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.9029    3.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6181    4.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7651    5.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7201    6.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0124    7.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9674    8.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6299    8.3941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3375    7.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3825    6.0775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1407    5.8635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6061    2.3825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1715    1.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4880    0.2924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8684    1.5823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9816    2.6749    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  8  3  1  0  0  0  0
  9  2  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 17  2  0  0  0  0
 19 13  1  0  0  0  0
 20 12  1  0  0  0  0
 20  9  1  0  0  0  0
 21 10  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 25  2  0  0  0  0
 26 21  1  0  0  0  0
 26  2  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002670-3D
FYIcenter.com

 46 50  0  0  1  0  0  0  0  0999 V2000
   -1.2927    0.7665    3.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9840    0.3867    1.8556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4912   -0.8209    1.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2606   -1.4244    0.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8891   -3.0910    0.6163 C   0  0  3  0  0  0  0  0  0  0  0  0
   -1.2927   -5.0002    1.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5159   -5.2061   -0.3061 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.7798   -5.3675   -0.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5067   -4.2053    0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7324   -4.1075   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2839   -5.3559   -0.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2602   -6.6445   -0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7111   -6.3967   -0.0897 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.3562   -6.2344   -0.1851 Fe  0  0  3  0  0  0  0  0  0  0  0  0
   -3.9004   -6.4587    1.6785 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.3810   -3.8714   -0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4239   -2.5405   -0.8947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0486   -1.2496   -0.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8350   -1.1200    0.6117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1322   -2.3210    1.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4884   -3.6282    0.8697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5215   -4.7188   -0.6686 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.1488   -3.6006   -0.0906 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4096   -0.5521   -0.6220 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0855    0.7443   -0.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2070    1.1548    1.0583 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9240   -0.0201    3.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8477    1.7096    3.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489    0.8472    3.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0759   -1.4113    2.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3175   -2.5531   -0.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5186   -6.2636    1.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9325   -6.1401    1.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8927   -6.0764   -1.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1021   -3.3200    0.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0270   -3.0214    0.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3597   -5.1150   -0.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9566   -7.5085   -0.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8918   -2.4088   -1.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9253   -0.2939   -1.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.8689   -2.1789    2.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8303   -4.3735    1.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5053   -3.0930   -0.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0154   -0.7130   -1.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7444    1.4314   -0.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  2  3  1  0  0  0  0
  2 26  2  0  0  0  0
  3  4  2  0  0  0  0
  3 30  1  0  0  0  0
  4  5  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5 23  1  0  0  0  0
  5 31  1  0  0  0  0
  6  7  1  0  0  0  0
  6 32  1  0  0  0  0
  6 33  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  7 34  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  2  0  0  0  0
  9 35  1  0  0  0  0
 10 11  1  0  0  0  0
 10 36  1  0  0  0  0
 11 12  2  0  0  0  0
 11 37  1  0  0  0  0
 12 13  1  0  0  0  0
 12 38  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 22  2  0  0  0  0
 16 17  1  0  0  0  0
 16 21  2  0  0  0  0
 17 18  2  0  0  0  0
 17 39  1  0  0  0  0
 18 19  1  0  0  0  0
 18 40  1  0  0  0  0
 19 20  2  0  0  0  0
 19 41  1  0  0  0  0
 20 21  1  0  0  0  0
 20 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 23  1  0  0  0  0
 23 44  1  0  0  0  0
 24 25  2  0  0  0  0
 24 45  1  0  0  0  0
 25 26  1  0  0  0  0
 25 46  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-04-25, 1427👍, 0💬