Molecule FYI-1002734

A

Molecule Summary:

ID: FYI-1002734
Names:
InChIKey: OMVNXGUNKMRMAY-UHFFFAOYSA-M
SMILES: Cc5cc(C)cc([Fe]4(Cl)[n+]1ccccc1C3CC(c2ccncc2C)N[NH+]34)c5

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

Molecule ID: FYI-1002734 Edit

Molecule Structure InChIKey: OMVNXGUNKMRMAY-UHFFFAOYSA-M

Molecule Structure SMILES String: Cc5cc(C)cc([Fe]4(Cl)[n+]1ccccc1C3CC(c2ccncc2C)N[NH+]34)c5

Download SDF Download SVG Structure in 2D SDF:

FYI-1002734
FYIcenter.com

 28 32  0  0  0  0  0  0  0  0999 V2000
    6.1431   10.1362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3555    9.4362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3555    8.0362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1431    7.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8642    7.9056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9274    6.8652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5580    6.5741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    5.1818    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6906    4.6123    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
    3.9817    3.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9412    2.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2323    0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1919    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5638    0.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6042    1.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9357    1.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3131    2.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6274    5.6527    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.9968    5.9438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5680   10.1362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    5.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463    6.8276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4253    7.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5680    7.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7804    8.0362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7804    9.4362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
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 17 10  1  0  0  0  0
 18  9  1  0  0  0  0
 18  6  1  0  0  0  0
 19 18  1  0  0  0  0
 19  4  1  0  0  0  0
 20  2  1  0  0  0  0
 21  9  1  0  0  0  0
 22  8  1  0  0  0  0
 23 22  2  0  0  0  0
 24 23  1  0  0  0  0
 25 24  2  0  0  0  0
 25  7  1  0  0  0  0
 26  3  1  0  0  0  0
 27 26  2  0  0  0  0
 28 27  1  0  0  0  0
 20 28  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002734-3D
FYIcenter.com

 53 57  0  0  1  0  0  0  0  0999 V2000
    1.4083    2.1118   -0.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1313    1.3320   -0.4007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1226    1.8948   -0.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2705    1.0743   -0.4885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6082    1.7079   -0.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1597   -0.3294   -0.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9032   -0.9603   -0.5781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7527   -3.4018   -0.2882 Fe  0  0  3  0  0  0  0  0  0  0  0  0
   -1.0192   -5.6556   -0.0543 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6981   -3.4714   -1.4610 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.8161   -4.1852   -2.6001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8420   -3.8481   -3.4697 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6886   -2.7753   -3.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619   -2.1340   -1.8575 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5356   -2.5411   -0.9853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2170   -2.2344    0.5949 C   0  0  3  0  0  0  0  0  0  0  0  0
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    3.0315   -2.7917    1.8245 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.3866   -2.2228    1.4254 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9621   -2.4809    0.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0980   -1.7802   -0.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6953   -0.8975    0.6091 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2028   -0.6268    1.8414 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0286   -1.2625    2.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4625   -0.8322    3.6227 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3272   -3.9137    1.0819 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9479   -3.4912    1.0594 N   0  3  3  0  0  0  0  0  0  0  0  0
    0.2250   -0.0265   -0.5908 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2298    3.1861    0.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8926    1.6979    0.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0439   -3.0365    2.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4968   -1.9319   -1.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6939    0.1023    2.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1136   -0.0914    4.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4276   -4.8123    1.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5689   -3.5444    2.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2509   -0.2797   -0.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  1 31  1  0  0  0  0
  2  3  1  0  0  0  0
  2 28  2  0  0  0  0
  3  4  2  0  0  0  0
  3 32  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5 33  1  0  0  0  0
  5 34  1  0  0  0  0
  5 35  1  0  0  0  0
  6  7  2  0  0  0  0
  6 36  1  0  0  0  0
  7  8  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
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  8 27  1  0  0  0  0
 10 11  1  0  0  0  0
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 18 44  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
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 22 23  2  0  0  0  0
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 28 53  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-04-25, 1882👍, 0💬