Molecule FYI-1002662

A

Molecule Summary:

ID: FYI-1002662
Names:
InChIKey: AXBKDBCGAHVZAT-VBPHADAZSA-L
SMILES: Cc4ccc3O[Fe](Cl)(c1ccccc1)/[N+](=N/c2ccc(O)cc2)c3c4

Received at FYIcenter.com on: 2023-04-17

Molecule ID: FYI-1002662 Edit

Molecule Structure InChIKey: AXBKDBCGAHVZAT-VBPHADAZSA-L

Molecule Structure SMILES String: Cc4ccc3O[Fe](Cl)(c1ccccc1)/[N+](=N/c2ccc(O)cc2)c3c4

Download SDF Download SVG Structure in 2D SDF:

FYI-1002662
FYIcenter.com

 25 28  0  0  0  0  0  0  0  0999 V2000
    2.9015    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9493    0.9435    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
    2.6329    1.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2756    2.6717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0959    3.3469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2206    1.0668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5370    0.5615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3286    0.6503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0337    1.8715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4130    2.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8487    3.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9052    4.5537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3409    5.8948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5259    4.2606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0901    2.9195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8019    2.3459    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.6492    3.1360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5808    4.4611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3596    5.1661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3596    6.5763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5808    7.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5808    8.6914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8019    6.5763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8019    5.1661    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  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  8  3  1  0  0  0  0
  9  2  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
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 17 16  1  0  0  0  0
 17  2  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  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 22  1  0  0  0  0
 25 24  2  0  0  0  0
 25 19  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002662-3D
FYIcenter.com

 41 44  0  0  0  0  0  0  0  0999 V2000
    0.9900    0.0633    0.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4827    0.1844    0.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0515    1.4174   -0.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4189    1.5196   -0.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2144    0.3941   -0.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5230    0.5288   -0.3830 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5478   -0.9829   -0.0981 Fe  0  0  3  0  0  0  0  0  0  0  0  0
    7.4860   -1.7353   -2.2565 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0087   -2.3499    0.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9468   -1.7462    1.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1259   -2.3957    1.5469 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3863   -3.6644    1.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4511   -4.2877    0.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2466   -3.6377   -0.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7449   -1.9106    0.1295 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.6401   -3.1571    0.3365 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4535   -3.9565    0.5241 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2867   -3.8429   -0.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1042   -4.5021    0.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0975   -5.3593    1.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9550   -5.9393    1.6576 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2917   -5.6035    1.9093 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4559   -4.9057    1.5637 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7046   -0.8852    0.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3069   -0.9486    0.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4902    1.0432    0.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7060   -0.3330    1.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6286   -0.6292   -0.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4411    2.2999   -0.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8755    2.4750   -0.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7554   -0.7448    1.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8420   -1.9002    2.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3218   -4.1511    1.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6794   -5.2633   -0.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5537   -4.1057   -0.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2539   -3.1727   -1.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1856   -4.3198   -0.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0874   -5.6981    1.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3042   -6.2966    2.7423 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3542   -5.0745    2.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7769   -1.8045    0.5950 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 25  2  0  0  0  0
  3  4  2  0  0  0  0
  3 29  1  0  0  0  0
  4  5  1  0  0  0  0
  4 30  1  0  0  0  0
  5  6  1  0  0  0  0
  5 24  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 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  2  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  2  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  2  0  0  0  0
 15 24  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 23  2  0  0  0  0
 18 19  2  0  0  0  0
 18 36  1  0  0  0  0
 19 20  1  0  0  0  0
 19 37  1  0  0  0  0
 20 21  1  0  0  0  0
 20 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
 25 41  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-04-25, 2434👍, 0💬