Molecule FYI-1002644

A

Molecule Summary:

ID: FYI-1002644
Names:
InChIKey: PRFBKRCUPDUMTC-IPPFNBFJSA-M
SMILES: CN(C)c4ccc([N+]2=Cc1ccc(Cl)cc1[Fe]2(Cl)c3ccccc3)cc4

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

Molecule ID: FYI-1002644 Edit

Molecule Structure InChIKey: PRFBKRCUPDUMTC-IPPFNBFJSA-M

Molecule Structure SMILES String: CN(C)c4ccc([N+]2=Cc1ccc(Cl)cc1[Fe]2(Cl)c3ccccc3)cc4

Download SDF Download SVG Structure in 2D SDF:

FYI-1002644
FYIcenter.com

 26 29  0  0  0  0  0  0  0  0999 V2000
    5.1839    1.7846    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.2275    2.7242    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
    7.6011    2.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3032    1.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7074    1.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4096    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.4096    2.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7074    3.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3032    3.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3635    4.6920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0807    4.1208    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.9198    4.9315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8645    6.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6484    6.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4323    6.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2161    6.9294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2161    8.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3843    4.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6484    4.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9164    3.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6564    4.4142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3858    5.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2735    4.1837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5141    2.8469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8252    2.3437    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
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
  9  3  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  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 16  1  0  0  0  0
 18 16  1  0  0  0  0
 19 15  1  0  0  0  0
 20 19  2  0  0  0  0
 20 12  1  0  0  0  0
 21  2  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
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002644-3D
FYIcenter.com

 45 48  0  0  0  0  0  0  0  0999 V2000
    8.7185    1.1669    3.2848 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3260    0.7448    3.4062 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9788   -0.3344    4.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2984    1.4973    2.7487 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6627    2.5288    1.8656 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7300    3.4359    1.4431 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4192    3.3407    1.8894 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7073    4.5422    1.8721 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4871    4.6741    1.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9701    6.0012    1.7398 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6434    6.3058    1.4932 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2053    7.6159    1.6555 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0924    8.6048    2.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5360   10.2539    2.2944 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4237    8.2817    2.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8787    6.9684    2.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7660    6.1459    2.4901 Fe  0  0  3  0  0  0  0  0  0  0  0  0
    5.6878    4.6686    4.0601 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0160    7.6817    3.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1989    7.3498    3.8884 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0326    8.3401    4.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7172    9.6818    4.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5887   10.0260    3.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7568    9.0326    2.9503 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9684    2.2301    2.6033 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9188    1.3051    3.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4087    0.5404    3.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8237    2.2178    3.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0383    1.1225    2.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8799   -0.8105    4.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4029   -1.0972    3.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3640    0.0583    5.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6814    2.7315    1.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0607    4.2994    0.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8736    3.8330    1.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0330    5.5281    1.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8233    7.8554    1.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0338    9.0598    2.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5001    6.3315    4.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9209    8.0623    4.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3574   10.4524    4.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3558   11.0645    3.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9437    9.3301    2.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9439    2.1654    2.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5743    0.5254    3.7101 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  4  1  0  0  0  0
  3 30  1  0  0  0  0
  3 31  1  0  0  0  0
  3 32  1  0  0  0  0
  4  5  1  0  0  0  0
  4 26  2  0  0  0  0
  5  6  2  0  0  0  0
  5 33  1  0  0  0  0
  6  7  1  0  0  0  0
  6 34  1  0  0  0  0
  7  8  1  0  0  0  0
  7 25  2  0  0  0  0
  8  9  2  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 35  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  2  0  0  0  0
 11 12  2  0  0  0  0
 11 36  1  0  0  0  0
 12 13  1  0  0  0  0
 12 37  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 38  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  2  0  0  0  0
 20 21  2  0  0  0  0
 20 39  1  0  0  0  0
 21 22  1  0  0  0  0
 21 40  1  0  0  0  0
 22 23  2  0  0  0  0
 22 41  1  0  0  0  0
 23 24  1  0  0  0  0
 23 42  1  0  0  0  0
 24 43  1  0  0  0  0
 25 26  1  0  0  0  0
 25 44  1  0  0  0  0
 26 45  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-04-25, 485👍, 0💬