5,10,15,20-tetrakis[2-(4-octylphenyl)ethynyl]-21,22-dihydroporphyrin

Systemtic Name: 5,10,15,20-tetrakis[2-(4-octylphenyl)ethynyl]-21,22-dihydroporphyrin Openeye Name: 5,10,15,20-tetrakis[2-(4-octylphenyl)ethynyl]-21,22-dihydroporphyrin CAS Name: 5,10,15,20-tetrakis[2-(4-octylphenyl)ethynyl]-21,22-dihydroporphyrin IUPAC Name: 5,10,15,20-tetrakis[2-(4-octylphenyl)ethynyl]-21,22-dihydroporphyrin Traditional Name: 5,10,15,20-tetrakis[2-(4-octylphenyl)ethynyl]-21,22-dihydroporphine Formula: C84H94N4 MolecularWeight: 1159.67196

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCC1=CC=C(C=C1)C#CC2=C3C=CC(=C(C4=CC=C(N4)C(=C5C=CC(=N5)C(=C6C=CC2=N6)C#CC7=CC=C(C=C7)CCCCCCCC)C#CC8=CC=C(C=C8)CCCCCCCC)C#CC9=CC=C(C=C9)CCCCCCCC)N3

Isomeric SMILES

CCCCCCCCC1=CC=C(C=C1)C#CC2=C3C=CC(=C(C4=CC=C(N4)C(=C5C=CC(=N5)C(=C6C=CC2=N6)C#CC7=CC=C(C=C7)CCCCCCCC)C#CC8=CC=C(C=C8)CCCCCCCC)C#CC9=CC=C(C=C9)CCCCCCCC)N3

InChI

InChI=1S/C84H94N4/c1-5-9-13-17-21-25-29-65-33-41-69(42-34-65)49-53-73-77-57-59-79(85-77)74(54-50-70-43-35-66(36-44-70)30-26-22-18-14-10-6-2)81-61-63-83(87-81)76(56-52-72-47-39-68(40-48-72)32-28-24-20-16-12-8-4)84-64-62-82(88-84)75(80-60-58-78(73)86-80)55-51-71-45-37-67(38-46-71)31-27-23-19-15-11-7-3/h33-48,57-64,85-86H,5-32H2,1-4H3