Molecule FYI-1003604

A

Molecule Summary:

ID: FYI-1003604
Names:
InChIKey: PCAJJVHOQKJDEC-LISRRRQHSA-J
SMILES: Cc1ccccc1[N+]3=Cc2cc(Cl)cc(Cl)c2O[Fe]35(O)(O)Oc4cc(Cl)cc(Cl)c4C=[N+]5c6ccccc6C

Received at FYIcenter.com on: 2023-07-10

Molecule ID: FYI-1003604 Edit

Molecule Structure InChIKey: PCAJJVHOQKJDEC-LISRRRQHSA-J

Molecule Structure SMILES String: Cc1ccccc1[N+]3=Cc2cc(Cl)cc(Cl)c2O[Fe]35(O)(O)Oc4cc(Cl)cc(Cl)c4C=[N+]5c6ccccc6C

Download SDF Download SVG Structure in 2D SDF:

FYI-1003604
FYIcenter.com

 39 44  0  0  0  0  0  0  0  0999 V2000
    5.0107    9.5558    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5712    8.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3809    9.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1904    8.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.6219    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1904    7.5601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3809    6.8728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5712    7.5601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7616    6.8728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7616    5.4982    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
    3.0603    5.3848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7637    4.0855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7616    4.1237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9521    3.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1425    4.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1425    5.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9521    6.1855    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.9521    7.5601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1425    8.2473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3328    7.5601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1425    9.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9521   10.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6570    9.8642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7616    8.2473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3328    3.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5232    4.1237    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.3328    2.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1425    1.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1425    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.9521    2.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5498    4.8070    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.5697    3.4314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3809    2.7491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1904    3.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3809    1.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5712    0.6873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7616    1.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7616    2.7491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3809    5.4982    0.0000 C   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  4  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  8  2  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 10  1  0  0  0  0
 13 10  1  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  2  0  0  0  0
 17 10  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 19  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
 24 18  1  0  0  0  0
 25 15  1  0  0  0  0
 26 25  1  0  0  0  0
 27 25  2  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 28  2  0  0  0  0
 30 14  1  0  0  0  0
 31 10  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  2  0  0  0  0
 34 33  1  0  0  0  0
 35 33  1  0  0  0  0
 36 35  2  0  0  0  0
 37 36  1  0  0  0  0
 38 37  2  0  0  0  0
 38 32  1  0  0  0  0
 39 31  2  0  0  0  0
 39  7  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003604-3D
FYIcenter.com

 61 66  0  0  0  0  0  0  0  0999 V2000
   -0.2325   -1.9112   -7.3325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4238   -2.5197   -5.9946 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0844   -3.9013   -6.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0562   -4.7924   -4.9537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7648   -4.3820   -3.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2520   -3.0921   -3.8814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0927   -1.9039   -4.8077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6464   -0.3821   -4.4093 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.0143    0.1323   -5.4946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3938    0.3624   -5.8077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5751    0.9202   -7.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7842    1.4500   -7.4431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9356    2.1799   -9.0348 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.8237    1.4489   -6.5166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6977    0.7532   -5.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0437    0.8010   -4.1665 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.4875    0.0989   -4.9364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3974   -0.7485   -3.8270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7143   -1.1695   -2.8729 Fe  0  0  0  0  0  0  0  0  0  0  0  0
   -3.7559   -1.9375   -1.3744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6653   -2.8705   -3.5052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3292    0.6812   -2.1774 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2627    0.4762   -1.6888 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5401    1.1501   -1.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7886    0.3277   -0.8352 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3534    0.9204   -0.3093 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8438   -1.0865   -0.8812 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7933   -1.6973   -1.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6869   -3.4968   -1.5333 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7452   -0.8606   -1.7302 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0483   -1.3156   -2.4440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9887   -1.6011   -1.8947 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.1882   -2.1883   -0.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1350   -3.2865   -0.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7405   -3.6074    0.9492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3568   -2.9897    2.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3007   -2.0849    2.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6809   -1.6560    0.8752 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3367   -0.6121    1.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2712   -2.6251   -8.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3835   -1.0072   -7.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2459   -1.7771   -7.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5963   -4.3606   -6.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3184   -5.8147   -4.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9527   -5.0712   -3.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7437   -3.1121   -2.9950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3126    0.1483   -6.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7522    0.9767   -7.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7335    1.9751   -6.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7255   -1.9039   -1.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6549   -2.9357   -3.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6711    2.1918   -1.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6613   -1.7724   -0.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2873   -0.9249   -3.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5547   -3.8156   -1.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5695   -4.3019    0.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8592   -3.2007    3.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0473   -1.6980    3.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5536   -0.5710    2.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0547    0.3898    0.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3148   -0.9601    0.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  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 43  1  0  0  0  0
  4  5  1  0  0  0  0
  4 44  1  0  0  0  0
  5  6  2  0  0  0  0
  5 45  1  0  0  0  0
  6  7  1  0  0  0  0
  6 46  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 47  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  2  0  0  0  0
 11 12  2  0  0  0  0
 11 48  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 49  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 32  1  0  0  0  0
 20 50  1  0  0  0  0
 21 51  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 30  2  0  0  0  0
 24 25  2  0  0  0  0
 24 52  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 53  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 54  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 38  2  0  0  0  0
 34 35  2  0  0  0  0
 34 55  1  0  0  0  0
 35 36  1  0  0  0  0
 35 56  1  0  0  0  0
 36 37  2  0  0  0  0
 36 57  1  0  0  0  0
 37 38  1  0  0  0  0
 37 58  1  0  0  0  0
 38 39  1  0  0  0  0
 39 59  1  0  0  0  0
 39 60  1  0  0  0  0
 39 61  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-07-29, 1880👍, 0💬