(1-octylsulfanyl-4-phenyl-cyclohexa-2,5-dien-1-yl) 4-(5-nonylpyrimidin-2-yl)benzoate

Systemtic Name: (1-octylsulfanyl-4-phenyl-cyclohexa-2,5-dien-1-yl) 4-(5-nonylpyrimidin-2-yl)benzoate Openeye Name: (1-octylsulfanyl-4-phenyl-cyclohexa-2,5-dien-1-yl) 4-(5-nonylpyrimidin-2-yl)benzoate CAS Name: 4-(5-nonyl-2-pyrimidinyl)benzoic acid [1-(octylthio)-4-phenyl-1-cyclohexa-2,5-dienyl] ester IUPAC Name: (1-octylsulfanyl-4-phenylcyclohexa-2,5-dien-1-yl) 4-(5-nonylpyrimidin-2-yl)benzoate Traditional Name: 4-(5-nonylpyrimidin-2-yl)benzoic acid [1-(octylthio)-4-phenyl-cyclohexa-2,5-dien-1-yl] ester Formula: C40H52N2O2S MolecularWeight: 624.91808

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCC1=CN=C(N=C1)C2=CC=C(C=C2)C(=O)OC3(C=CC(C=C3)C4=CC=CC=C4)SCCCCCCCC

Isomeric SMILES

CCCCCCCCCC1=CN=C(N=C1)C2=CC=C(C=C2)C(=O)OC3(C=CC(C=C3)C4=CC=CC=C4)SCCCCCCCC

InChI

InChI=1S/C40H52N2O2S/c1-3-5-7-9-11-12-15-19-33-31-41-38(42-32-33)36-22-24-37(25-23-36)39(43)44-40(45-30-18-13-10-8-6-4-2)28-26-35(27-29-40)34-20-16-14-17-21-34/h14,16-17,20-29,31-32,35H,3-13,15,18-19,30H2,1-2H3