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

Systemtic Name: octadecyl 4-[10,15,20-tris(4-methylphenyl)-21,22-dihydroporphyrin-5-yl]benzoate Openeye Name: octadecyl 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 octadecyl ester IUPAC Name: octadecyl 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 stearyl ester Formula: C66H72N4O2 MolecularWeight: 953.30348

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCCOC(=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

CCCCCCCCCCCCCCCCCCOC(=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/C66H72N4O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-45-72-66(71)53-35-33-52(34-36-53)65-60-43-41-58(69-60)63(50-29-23-47(3)24-30-50)56-39-37-54(67-56)62(49-27-21-46(2)22-28-49)55-38-40-57(68-55)64(59-42-44-61(65)70-59)51-31-25-48(4)26-32-51/h21-44,69-70H,5-20,45H2,1-4H3