S-[4-(15-butyl-10,20-diphenyl-23,24-dihydroporphyrin-5-yl)butyl] ethanethioate

Systemtic Name: S-[4-(15-butyl-10,20-diphenyl-23,24-dihydroporphyrin-5-yl)butyl] ethanethioate Openeye Name: S-[4-(15-butyl-10,20-diphenyl-23,24-dihydroporphyrin-5-yl)butyl] ethanethioate CAS Name: ethanethioic acid S-[4-(15-butyl-10,20-diphenyl-23,24-dihydroporphyrin-5-yl)butyl] ester IUPAC Name: S-[4-(15-butyl-10,20-diphenyl-23,24-dihydroporphyrin-5-yl)butyl] ethanethioate Traditional Name: ethanethioic acid S-[4-(15-butyl-10,20-diphenyl-23,24-dihydroporphin-5-yl)butyl] ester Formula: C42H40N4OS MolecularWeight: 648.8582

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=C2C=CC(=C(C3=NC(=C(C4=NC(=C(C5=CC=C1N5)C6=CC=CC=C6)C=C4)CCCCSC(=O)C)C=C3)C7=CC=CC=C7)N2

Isomeric SMILES

CCCCC1=C2C=CC(=C(C3=NC(=C(C4=NC(=C(C5=CC=C1N5)C6=CC=CC=C6)C=C4)CCCCSC(=O)C)C=C3)C7=CC=CC=C7)N2

InChI

InChI=1S/C42H40N4OS/c1-3-4-17-31-33-19-23-37(43-33)41(29-13-7-5-8-14-29)39-25-21-35(45-39)32(18-11-12-27-48-28(2)47)36-22-26-40(46-36)42(30-15-9-6-10-16-30)38-24-20-34(31)44-38/h5-10,13-16,19-26,43-44H,3-4,11-12,17-18,27H2,1-2H3