Molecule FYI-1002736

A

Molecule Summary:

ID: FYI-1002736
Names:
InChIKey: DTONHTZMUNEJNB-UHFFFAOYSA-M
SMILES: Cc1cnccc1C5CC4c2cccc[n+]2[Fe](Cl)(c3c(C)c(C)c(C)c(C)c3C)[NH+]4N5

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

Molecule ID: FYI-1002736 Edit

Molecule Structure InChIKey: DTONHTZMUNEJNB-UHFFFAOYSA-M

Molecule Structure SMILES String: Cc1cnccc1C5CC4c2cccc[n+]2[Fe](Cl)(c3c(C)c(C)c(C)c(C)c3C)[NH+]4N5

Download SDF Download SVG Structure in 2D SDF:

FYI-1002736
FYIcenter.com

 31 35  0  0  0  0  0  0  0  0999 V2000
    6.1431   11.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3555   10.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3555    8.9015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1431    8.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8642    8.7709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9274    7.7305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5580    7.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    6.0471    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6906    5.4776    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
    3.9817    4.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9412    3.1715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6098    3.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2323    1.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1919    0.8653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5638    1.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8549    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6042    2.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9357    1.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3131    3.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3536    4.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9968    6.8091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5680   11.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6026    4.5967    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1327    5.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4253    8.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5680    8.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7804    8.9015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7804   10.3015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15 13  2  0  0  0  0
 16 15  1  0  0  0  0
 17 15  1  0  0  0  0
 18 17  1  0  0  0  0
 19 17  2  0  0  0  0
 19 10  1  0  0  0  0
 20 19  1  0  0  0  0
 21  9  1  0  0  0  0
 21  6  1  0  0  0  0
 22 21  1  0  0  0  0
 22  4  1  0  0  0  0
 23  2  1  0  0  0  0
 24  9  1  0  0  0  0
 25  8  1  0  0  0  0
 26 25  2  0  0  0  0
 27 26  1  0  0  0  0
 28 27  2  0  0  0  0
 28  7  1  0  0  0  0
 29  3  1  0  0  0  0
 30 29  2  0  0  0  0
 31 30  1  0  0  0  0
 23 31  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002736-3D
FYIcenter.com

 62 66  0  0  1  0  0  0  0  0999 V2000
   -2.0233    2.3043   -0.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2098    1.0817   -0.6425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9004   -0.0695   -1.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2307   -1.2060   -1.3584 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1234   -1.2667   -1.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8644   -0.1499   -0.9395 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2167    1.0435   -0.5716 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0479    2.1762    0.0343 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.0026    1.6495    1.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3506    2.2909    0.7708 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.3333    1.6562   -0.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5608    0.2796   -0.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3699   -0.1547   -1.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9183    0.7701   -2.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6853    2.1287   -2.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508    2.5353   -1.0614 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.4725    4.4376   -0.6770 Fe  0  0  3  0  0  0  0  0  0  0  0  0
    3.7778    4.4668   -2.8720 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9058    4.7386    1.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7720    4.0674    2.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5884    2.8467    2.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9041    4.5760    3.7073 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9333    4.0114    4.6871 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0714    5.6392    4.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1196    6.1365    5.5899 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1945    6.2712    3.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2611    7.3817    3.6804 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1820    5.8681    1.8701 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6242   -2.1965   -1.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1075    2.8533   -2.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3275    2.4062    1.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  3 35  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 36  1  0  0  0  0
  6  7  1  0  0  0  0
  6 37  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 31  1  0  0  0  0
  8 38  1  0  0  0  0
  9 10  1  0  0  0  0
  9 39  1  0  0  0  0
  9 40  1  0  0  0  0
 10 11  1  0  0  0  0
 10 30  1  0  0  0  0
 10 41  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  2  0  0  0  0
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 13 14  1  0  0  0  0
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 14 15  2  0  0  0  0
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 17 18  1  0  0  0  0
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 19 20  1  0  0  0  0
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 22 24  1  0  0  0  0
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 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
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 30 31  1  0  0  0  0
 30 61  1  0  0  0  0
 31 62  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-04-25, 1978👍, 0💬