Molecule FYI-1002745

A

Molecule Summary:

ID: FYI-1002745
Names:
InChIKey: HBWQHEAKPGJZBF-UHFFFAOYSA-M
SMILES: Cl[Fe]5(c1ccccc1)[n+]2ccccc2C4CC(c3ccncc3)N[NH+]45

Received at FYIcenter.com on: 2023-04-19

Molecule ID: FYI-1002745 Edit

Molecule Structure InChIKey: HBWQHEAKPGJZBF-UHFFFAOYSA-M

Molecule Structure SMILES String: Cl[Fe]5(c1ccccc1)[n+]2ccccc2C4CC(c3ccncc3)N[NH+]45

Download SDF Download SVG Structure in 2D SDF:

FYI-1002745
FYIcenter.com

 25 29  0  0  0  0  0  0  0  0999 V2000
    8.0102    4.7775    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.7921    4.0742    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
    7.9718    3.3081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0066    1.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0778    1.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3310    1.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4046    3.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2250    3.9467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5072    4.6463    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.8040    5.8643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0452    6.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6451    2.6754    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.5320    1.5826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1517    0.2924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7758    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8347    1.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2693    2.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5661    3.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2811    4.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4281    5.5719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3829    6.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6753    7.8889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6301    8.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2924    8.3954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0196    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  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  1  0  0  0  0
 10  9  1  0  0  0  0
 11 21  1  0  0  0  0
 12  2  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 12  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 18  9  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 20 10  1  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
 11 25  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002745-3D
FYIcenter.com

 44 48  0  0  1  0  0  0  0  0999 V2000
    1.4953   -0.4608   -0.4187 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7358   -0.4126    0.0916 Fe  0  0  3  0  0  0  0  0  0  0  0  0
    4.3012   -1.6814   -1.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6177   -1.5445   -1.8510 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1294   -2.3996   -2.8252 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3262   -3.4164   -3.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0095   -3.5711   -2.8971 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4942   -2.7039   -1.9252 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9602    1.3439   -0.8357 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.4793    1.5464   -2.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5925    2.8470   -2.5808 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1527    3.9219   -1.8065 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5888    3.6928   -0.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5067    2.3778   -0.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8279    2.0267    1.2435 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.1901    2.8805    2.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4199    2.1834    3.0151 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6649    3.0450    2.9790 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6911    4.1961    3.7846 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8297    5.0001    3.8147 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9121    4.6755    3.0607 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9200    3.5723    2.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8015    2.7345    2.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5436    0.9476    2.2436 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2844    0.6954    1.6537 N   0  3  3  0  0  0  0  0  0  0  0  0
    6.2391   -0.7700   -1.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1504   -2.2788   -3.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7276   -4.0848   -4.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3954   -4.3692   -3.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4833   -2.8446   -1.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8040    0.7263   -2.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0138    3.0156   -3.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2396    4.9318   -2.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2222    4.5273    0.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7351    2.0792    1.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3759    2.6898    3.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2288    3.9817    2.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2374    1.9175    4.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8368    4.4583    4.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8538    5.8795    4.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8014    3.3444    1.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8324    1.8581    1.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8752    0.1302    2.8036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6512    0.2468    2.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  2 25  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  4 26  1  0  0  0  0
  5  6  1  0  0  0  0
  5 27  1  0  0  0  0
  6  7  2  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  2  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  2  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 25  1  0  0  0  0
 15 35  1  0  0  0  0
 16 17  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 18  1  0  0  0  0
 17 24  1  0  0  0  0
 17 38  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  2  0  0  0  0
 19 20  2  0  0  0  0
 19 39  1  0  0  0  0
 20 21  1  0  0  0  0
 20 40  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
 24 25  1  0  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-04-25, 586👍, 0💬