Molecule Editor

Molecule ID: FYI-1002630 Edit

Molecule Structure InChIKey: HVXLVKLIMXAAGM-SWJSCKDZSA-L

Molecule Structure SMILES String: Cc4ccc3O[Fe](Cl)(c1c(C)cc(C)cc1C)/[N+](=N/c2ccc(N)cc2)c3c4

Download SDF Download SVG Structure in 2D SDF:

FYI-1002630
FYIcenter.com

 28 31  0  0  0  0  0  0  0  0999 V2000
    7.0737    0.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7044    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2718    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2085    3.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5779    3.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0105    1.7898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    4.3337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3411    5.3740    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.8046    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.8497    5.5046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6323    6.7434    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.6935    5.7364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6833    4.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0357    5.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3981    6.4611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4081    7.4511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0558    7.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0659    8.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7503    6.8234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3210    3.3942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7676    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  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
  6  1  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
  9  4  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  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
 16 11  1  0  0  0  0
 17 14  1  0  0  0  0
 18  8  1  0  0  0  0
 19  8  1  0  0  0  0
 20 19  2  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
 24 19  1  0  0  0  0
 25 24  1  0  0  0  0
 26 22  1  0  0  0  0
 27 20  1  0  0  0  0
 28  2  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002630-3D
FYIcenter.com

 51 54  0  0  0  0  0  0  0  0999 V2000
    1.2745    0.0802   -0.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7781    0.0698   -0.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5094    1.2650    0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9083    1.2414   -0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5722    0.0184   -0.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9174   -0.0753   -0.2115 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4633   -1.6941   -1.0535 Fe  0  0  3  0  0  0  0  0  0  0  0  0
    6.2752   -1.1257   -2.9397 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.8427   -2.2272    0.4151 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7566   -2.4852    1.8066 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4842   -2.3698    2.5836 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9226   -2.8825    2.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1544   -3.0153    1.8330 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4016   -3.4439    2.5538 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2236   -2.7492    0.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0801   -2.3615   -0.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1391   -2.0812   -1.7024 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7396   -2.3185   -0.3014 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.5099   -3.5427   -0.1105 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3264   -4.1588    0.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9864   -5.4094   -0.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7803   -6.0234    0.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8878   -5.3922    1.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6156   -5.9566    1.3307 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2620   -4.1829    1.6856 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4879   -3.5840    1.3729 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8696   -1.1854   -0.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4578   -1.1538   -0.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8732    1.1123    0.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9229   -0.5019    0.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8663   -0.3822   -0.9607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9963    2.2152    0.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4673    2.1673    0.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6442   -2.0224    1.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6227   -1.6419    3.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2284   -3.3596    3.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8705   -3.0901    3.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2154   -3.6312    3.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1778   -2.6537    2.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7931   -4.3787    2.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1705   -2.8476   -0.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1636   -2.2183   -2.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8238   -1.0335   -1.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4520   -2.7684   -2.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6439   -5.8916   -0.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5227   -6.9727   -0.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3273   -6.8270    0.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0778   -5.4524    1.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5903   -3.6881    2.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7430   -2.6453    1.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8632   -2.0395   -0.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  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 33  1  0  0  0  0
  5  6  1  0  0  0  0
  5 27  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 13  1  0  0  0  0
 12 37  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 16  1  0  0  0  0
 15 41  1  0  0  0  0
 16 17  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 19  2  0  0  0  0
 18 27  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 26  2  0  0  0  0
 21 22  2  0  0  0  0
 21 45  1  0  0  0  0
 22 23  1  0  0  0  0
 22 46  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 25 26  1  0  0  0  0
 25 49  1  0  0  0  0
 26 50  1  0  0  0  0
 27 28  1  0  0  0  0
 28 51  1  0  0  0  0
M  END
$$$$