5,10,15,20-tetrakis(4-tert-butylphenyl)-23-oxidanyl-21H-porphyrin

Systemtic Name: 5,10,15,20-tetrakis(4-tert-butylphenyl)-23-oxidanyl-21H-porphyrin Openeye Name: 5,10,15,20-tetrakis(4-tert-butylphenyl)-23-hydroxy-21H-porphyrin CAS Name: 5,10,15,20-tetrakis(4-tert-butylphenyl)-23-hydroxy-21H-porphyrin IUPAC Name: 5,10,15,20-tetrakis(4-tert-butylphenyl)-23-hydroxy-21H-porphyrin Traditional Name: 5,10,15,20-tetrakis(4-tert-butylphenyl)-23-hydroxy-21H-porphine Formula: C60H62N4O MolecularWeight: 855.16048

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC=C(C=C1)C2=C3C=CC(=C(C4=NC(=C(C5=CC=C(N5O)C(=C6C=CC2=N6)C7=CC=C(C=C7)C(C)(C)C)C8=CC=C(C=C8)C(C)(C)C)C=C4)C9=CC=C(C=C9)C(C)(C)C)N3

Isomeric SMILES

CC(C)(C)C1=CC=C(C=C1)C2=C3C=CC(=C(C4=NC(=C(C5=CC=C(N5O)C(=C6C=CC2=N6)C7=CC=C(C=C7)C(C)(C)C)C8=CC=C(C=C8)C(C)(C)C)C=C4)C9=CC=C(C=C9)C(C)(C)C)N3

InChI

InChI=1S/C60H62N4O/c1-57(2,3)41-21-13-37(14-22-41)53-45-29-30-46(61-45)54(38-15-23-42(24-16-38)58(4,5)6)48-32-34-50(63-48)56(40-19-27-44(28-20-40)60(10,11)12)52-36-35-51(64(52)65)55(49-33-31-47(53)62-49)39-17-25-43(26-18-39)59(7,8)9/h13-36,61,65H,1-12H3