Chem 237812131718 Octaethylporphyrin Dsrpl

Compound 416
  CheckMol                        TMF02:r0:m0
MF=C36H46N4 MW=534.79
 40 44  0 20  0               999 V2000
    0.0000   -0.0000   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
    1.2848    0.7544   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.1198    1.0137   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    0.9665    2.2277   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.6638    0.1179   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -0.5186    2.3927   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6285    0.6836   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.9566    3.3475   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9939   -1.3673   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.2848    3.7011   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2885   -0.6954   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.4851    4.7855   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9802   -2.4635   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
    4.3493   -1.9684   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.7935    3.7129   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5577   -1.9802   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
   -4.7619   -0.9901   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.7110   -3.7482   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    4.1843   -3.4418   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    5.6341   -1.2140   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5714   -3.0764   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -4.9269   -2.4635   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -5.8816    0.0236   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0509   -5.1273   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    5.2805   -4.4319   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9189   -1.9566   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2414   -4.5615   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -6.2352   -3.1942   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3196   -0.4243   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5422   -5.4573   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    6.6949   -3.9604   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8623   -5.1980   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -6.2470   -4.6794   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5776   -4.4436   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
   -0.0825   -6.8128   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.5677   -6.6478   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    0.6483   -8.0976   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5813   -7.7440   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1334   -8.0858   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1334   -9.1584   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2 01  0  9  0  0
  1  3 02  0  9  0  0
  2  4 01  0  9  0  0
  2  5 02  3 16  0  0
  3  6 01  0  9  0  0
  3  7 01  0 16  0  0
  4  8  1  0  0  0  0
  5  9 01  0 16  0  0
  6 10  1  0  0  0  0
  7 11 02  3 16  0  0
  8 12  1  0  0  0  0
  9 13 01  0  9  0  0
  9 14 02  0  9  0  0
 10 15  1  0  0  0  0
 11 16 01  0  9  0  0
 11 17 01  0  9  0  0
 13 18 01  0  9  0  0
 14 19 01  0  9  0  0
 14 20  1  0  0  0  0
 16 21 01  0  9  0  0
 17 22 02  0  9  0  0
 17 23  1  0  0  0  0
 18 24 01  0 16  0  0
 19 25  1  0  0  0  0
 20 26  1  0  0  0  0
 21 27 02  3 16  0  0
 22 28  1  0  0  0  0
 23 29  1  0  0  0  0
 24 30 02  3 16  0  0
 25 31  1  0  0  0  0
 27 32 01  0 16  0  0
 28 33  1  0  0  0  0
 30 34 01  0  9  0  0
 30 35 01  0  9  0  0
 32 36 01  0  9  0  0
 35 37  1  0  0  0  0
 36 38  1  0  0  0  0
 37 39  1  0  0  0  0
 38 40  1  0  0  0  0
  4  6 02  0  9  0  0
 18 19 02  0  9  0  0
 21 22 01  0  9  0  0
 32 34 02  0  9  0  0
 35 36 02  0  9  0  0
M  END

2,3,7,8,12,13,17,18-octaethylporphyrin

₹ 0.00 0.00

Chemical Name - 2,3,7,8,12,13,17,18-octaethylporphyrin
Mol Weight - 534.789
Smiles - CCc1c(C=C2N=C(C=C(C(CC)=C3CC)NC3=CC(C(CC)=C3CC)=NC3=C3)C(CC)=C2CC)[nH]c3c1CC

Property Name	Property Value
Mol Name	2,3,7,8,12,13,17,18-octaethylporphyrin
Molweight	534.789
Monoisotopic Mass	534.372246
Clogp	8.9372
Clogs	-7.711
H Acceptors	4
H Donors	2
Total Surface Area	441.99
Relative Psa	0.10966
Polar Surface Area	52.54
Druglikeness	1.753
Mutagenic	none
Tumorigenic	low
Reproductive Effective	high
Irritant	none
Shape Index	0.35
Molecular Flexibility	0.20742
Molecular Complexity	1.0065
Fragments	1
Non H Atoms	40
Non Ch Atoms	4
Electronegative Atoms	4
Rotatable Bonds	8
Rings Closures	5
Small Rings	4
Aromatic Rings	1
Aromatic Atoms	5
Sp3 Atoms	16
Symmetric Atoms	19
Aromatic Nitrogens	1
Basic Nitrogens	2
Smiles	CCc1c(C=C2N=C(C=C(C(CC)=C3CC)NC3=CC(C(CC)=C3CC)=NC3=C3)C(CC)=C2CC)[nH]c3c1CC
InChIKey	InChI=1S/C36H46N4/c1-9-21-22(10-2)30-18-32-25(13-5)26(14-6)34(39-32)20-36-28(16-8)27(15-7)35(40-36)19-33-24(12-4)23(11-3)31(38-33)17-29(21)37-30/h17-20,37,40H,9-16H2,1-8H3
InChI	HCIIFBHDBOCSAF-UHFFFAOYSA-N

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1 - 2,3,7,8,12,13,17,18-octaethylporphyrin
2 - 2,3,7,8,12,13,17,18-octaethylporphyrin

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2,3,7,8,12,13,17,18-octaethylporphyrin