docosyl 4-[10,15,20-tris(4-methylphenyl)-21,22-dihydroporphyrin-5-yl]benzoate

Systemtic Name: docosyl 4-[10,15,20-tris(4-methylphenyl)-21,22-dihydroporphyrin-5-yl]benzoate Openeye Name: docosyl 4-[10,15,20-tris(p-tolyl)-21,22-dihydroporphyrin-5-yl]benzoate CAS Name: 4-[10,15,20-tris(4-methylphenyl)-21,22-dihydroporphyrin-5-yl]benzoic acid docosyl ester IUPAC Name: docosyl 4-[10,15,20-tris(4-methylphenyl)-21,22-dihydroporphyrin-5-yl]benzoate Traditional Name: 4-[10,15,20-tris(p-tolyl)-21,22-dihydroporphin-5-yl]benzoic acid behenyl ester Formula: C70H80N4O2 MolecularWeight: 1009.4098

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCCCCCCOC(=O)C1=CC=C(C=C1)C2=C3C=CC(=C(C4=NC(=C(C5=NC(=C(C6=CC=C2N6)C7=CC=C(C=C7)C)C=C5)C8=CC=C(C=C8)C)C=C4)C9=CC=C(C=C9)C)N3

Isomeric SMILES

CCCCCCCCCCCCCCCCCCCCCCOC(=O)C1=CC=C(C=C1)C2=C3C=CC(=C(C4=NC(=C(C5=NC(=C(C6=CC=C2N6)C7=CC=C(C=C7)C)C=C5)C8=CC=C(C=C8)C)C=C4)C9=CC=C(C=C9)C)N3

InChI

InChI=1S/C70H80N4O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-49-76-70(75)57-39-37-56(38-40-57)69-64-47-45-62(73-64)67(54-33-27-51(3)28-34-54)60-43-41-58(71-60)66(53-31-25-50(2)26-32-53)59-42-44-61(72-59)68(63-46-48-65(69)74-63)55-35-29-52(4)30-36-55/h25-48,73-74H,5-24,49H2,1-4H3