3-[(4-tert-butylphenyl)methylsulfanyl]-1-phenyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile

Systemtic Name: 3-[(4-tert-butylphenyl)methylsulfanyl]-1-phenyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile Openeye Name: 3-[(4-tert-butylphenyl)methylsulfanyl]-1-phenyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile CAS Name: 3-[(4-tert-butylphenyl)methylthio]-1-phenyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile IUPAC Name: 3-[(4-tert-butylphenyl)methylsulfanyl]-1-phenyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile Traditional Name: 3-[(4-tert-butylbenzyl)thio]-1-phenyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile Formula: C27H28N2S MolecularWeight: 412.58962

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC=C(C=C1)CSC2=NC(=C3CCCCC3=C2C#N)C4=CC=CC=C4

Isomeric SMILES

CC(C)(C)C1=CC=C(C=C1)CSC2=NC(=C3CCCCC3=C2C#N)C4=CC=CC=C4

InChI

InChI=1S/C27H28N2S/c1-27(2,3)21-15-13-19(14-16-21)18-30-26-24(17-28)22-11-7-8-12-23(22)25(29-26)20-9-5-4-6-10-20/h4-6,9-10,13-16H,7-8,11-12,18H2,1-3H3