methyl 4-[10,15,20-tri(tridecan-7-yl)-21,22-dihydroporphyrin-5-yl]benzoate

Systemtic Name: methyl 4-[10,15,20-tri(tridecan-7-yl)-21,22-dihydroporphyrin-5-yl]benzoate Openeye Name: methyl 4-[10,15,20-tris(1-hexylheptyl)-21,22-dihydroporphyrin-5-yl]benzoate CAS Name: 4-[10,15,20-tri(tridecan-7-yl)-21,22-dihydroporphyrin-5-yl]benzoic acid methyl ester IUPAC Name: methyl 4-[10,15,20-tri(tridecan-7-yl)-21,22-dihydroporphyrin-5-yl]benzoate Traditional Name: 4-[10,15,20-tris(1-hexylheptyl)-21,22-dihydroporphin-5-yl]benzoic acid methyl ester Formula: C67H98N4O2 MolecularWeight: 991.52062

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCC(CCCCCC)C1=C2C=CC(=C(C3=CC=C(N3)C(=C4C=CC(=N4)C(=C5C=CC1=N5)C(CCCCCC)CCCCCC)C(CCCCCC)CCCCCC)C6=CC=C(C=C6)C(=O)OC)N2

Isomeric SMILES

CCCCCCC(CCCCCC)C1=C2C=CC(=C(C3=CC=C(N3)C(=C4C=CC(=N4)C(=C5C=CC1=N5)C(CCCCCC)CCCCCC)C(CCCCCC)CCCCCC)C6=CC=C(C=C6)C(=O)OC)N2

InChI

InChI=1S/C67H98N4O2/c1-8-14-20-26-32-50(33-27-21-15-9-2)63-55-42-44-57(68-55)64(51(34-28-22-16-10-3)35-29-23-17-11-4)59-46-48-61(70-59)66(53-38-40-54(41-39-53)67(72)73-7)62-49-47-60(71-62)65(58-45-43-56(63)69-58)52(36-30-24-18-12-5)37-31-25-19-13-6/h38-52,70-71H,8-37H2,1-7H3