13-[(E)-2-anthracen-9-ylethenyl]-10,20-bis(3,5-ditert-butylphenyl)-21,22-dihydroporphyrin

Systemtic Name: 13-[(E)-2-anthracen-9-ylethenyl]-10,20-bis(3,5-ditert-butylphenyl)-21,22-dihydroporphyrin Openeye Name: 13-[(E)-2-(9-anthryl)vinyl]-10,20-bis(3,5-ditert-butylphenyl)-21,22-dihydroporphyrin CAS Name: 13-[(E)-2-(9-anthracenyl)ethenyl]-10,20-bis(3,5-ditert-butylphenyl)-21,22-dihydroporphyrin IUPAC Name: 13-[(E)-2-anthracen-9-ylethenyl]-10,20-bis(3,5-ditert-butylphenyl)-21,22-dihydroporphyrin Traditional Name: 13-[(E)-2-(9-anthryl)vinyl]-10,20-bis(3,5-ditert-butylphenyl)-21,22-dihydroporphine Formula: C64H64N4 MolecularWeight: 889.21976

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC(=CC(=C1)C2=C3C=CC(=CC4=CC=C(N4)C(=C5C=C(C(=N5)C=C6C=CC2=N6)C=CC7=C8C=CC=CC8=CC9=CC=CC=C97)C1=CC(=CC(=C1)C(C)(C)C)C(C)(C)C)N3)C(C)(C)C

Isomeric SMILES

CC(C)(C)C1=CC(=CC(=C1)C2=C3C=CC(=CC4=CC=C(N4)C(=C5C=C(C(=N5)C=C6C=CC2=N6)/C=C/C7=C8C=CC=CC8=CC9=CC=CC=C97)C1=CC(=CC(=C1)C(C)(C)C)C(C)(C)C)N3)C(C)(C)C

InChI

InChI=1S/C64H64N4/c1-61(2,3)44-30-42(31-45(35-44)62(4,5)6)59-54-26-22-48(65-54)37-49-23-27-56(66-49)60(43-32-46(63(7,8)9)36-47(33-43)64(10,11)12)58-34-41(57(68-58)38-50-24-28-55(59)67-50)21-25-53-51-19-15-13-17-39(51)29-40-18-14-16-20-52(40)53/h13-38,65-66H,1-12H3/b25-21+,48-37?,49-37?,50-38?,57-38?,59-54?,59-55?,60-56?,60-58?