Molecule FYI-1002643

A

Molecule Summary:

ID: FYI-1002643
Names:
InChIKey: QXICRWHQDNBZLD-IAHIQKNASA-M
SMILES: CNc4ccc([N+]2=Cc1ccc(Cl)cc1[Fe]2(Cl)c3ccccc3)cc4

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

Molecule ID: FYI-1002643 Edit

Molecule Structure InChIKey: QXICRWHQDNBZLD-IAHIQKNASA-M

Molecule Structure SMILES String: CNc4ccc([N+]2=Cc1ccc(Cl)cc1[Fe]2(Cl)c3ccccc3)cc4

Download SDF Download SVG Structure in 2D SDF:

FYI-1002643
FYIcenter.com

 25 28  0  0  0  0  0  0  0  0999 V2000
    5.1845    1.7848    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.2281    2.7245    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
    7.6019    2.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3041    1.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7085    1.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4107    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.4107    2.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7085    3.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3041    3.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3644    4.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0813    4.1212    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.9204    4.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8651    6.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6488    6.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4326    6.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2162    6.9301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3846    4.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6488    4.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9170    3.2278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6570    4.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3861    5.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2738    4.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5144    2.8473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8256    2.3440    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 15  1  0  0  0  0
 19 18  2  0  0  0  0
 19 12  1  0  0  0  0
 20  2  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  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 20  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002643-3D
FYIcenter.com

 42 45  0  0  0  0  0  0  0  0999 V2000
    4.6818    1.7982   -1.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7137    0.9855   -0.3966 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8028    0.7412    1.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8233    1.3134    1.7892 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8828    1.0841    3.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9302    0.2787    3.7891 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9401    0.2100    5.2187 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.7933    0.0765    5.7959 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4320    1.3165    6.4707 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1020    1.7185    6.5746 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8116    3.0410    6.9045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8520    3.9505    7.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4550    5.6359    7.4409 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1957    3.5227    7.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4669    2.1946    6.7413 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2350    1.2511    6.3585 Fe  0  0  3  0  0  0  0  0  0  0  0  0
    5.0245   -0.7247    7.5404 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.5519    2.2407    7.6748 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0873    1.5052    8.7572 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9828    2.0864    9.6565 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3484    3.4203    9.5027 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8118    4.1711    8.4497 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9210    3.5828    7.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9123   -0.3121    2.9919 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8517   -0.0766    1.6225 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4310    1.8551   -2.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6905    1.3465   -0.9849 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6836    2.8260   -0.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9398    0.5684   -0.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5665    1.9618    1.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6516    1.5749    3.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9325   -0.3885    5.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3031    1.0373    6.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2216    3.3637    6.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9958    4.2369    7.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8381    0.4704    8.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3948    1.4982   10.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0460    3.8672   10.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0930    5.2098    8.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5090    4.1703    6.7275 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1337   -0.9362    3.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0455   -0.5232    1.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  2  3  1  0  0  0  0
  2 29  1  0  0  0  0
  3  4  1  0  0  0  0
  3 25  2  0  0  0  0
  4  5  2  0  0  0  0
  4 30  1  0  0  0  0
  5  6  1  0  0  0  0
  5 31  1  0  0  0  0
  6  7  1  0  0  0  0
  6 24  2  0  0  0  0
  7  8  2  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 32  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  2  0  0  0  0
 10 11  2  0  0  0  0
 10 33  1  0  0  0  0
 11 12  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  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 36  1  0  0  0  0
 20 21  1  0  0  0  0
 20 37  1  0  0  0  0
 21 22  2  0  0  0  0
 21 38  1  0  0  0  0
 22 23  1  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
 24 25  1  0  0  0  0
 24 41  1  0  0  0  0
 25 42  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-04-25, 1605👍, 0💬