[4-(3,5-ditert-butyl-4-oxidanyl-phenyl)carbonyl-1-(phenylmethyl)pyrrol-2-yl] thiocyanate

Systemtic Name: [4-(3,5-ditert-butyl-4-oxidanyl-phenyl)carbonyl-1-(phenylmethyl)pyrrol-2-yl] thiocyanate Openeye Name: [1-benzyl-4-(3,5-ditert-butyl-4-hydroxy-benzoyl)pyrrol-2-yl] thiocyanate CAS Name: thiocyanic acid [4-[(3,5-ditert-butyl-4-hydroxyphenyl)-oxomethyl]-1-(phenylmethyl)-2-pyrrolyl] ester IUPAC Name: [1-benzyl-4-(3,5-ditert-butyl-4-hydroxybenzoyl)pyrrol-2-yl] thiocyanate Traditional Name: thiocyanic acid [1-benzyl-4-(3,5-ditert-butyl-4-hydroxy-benzoyl)pyrrol-2-yl] ester Formula: C27H30N2O2S MolecularWeight: 446.6043

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)C(=O)C2=CN(C(=C2)SC#N)CC3=CC=CC=C3

Isomeric SMILES

CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)C(=O)C2=CN(C(=C2)SC#N)CC3=CC=CC=C3

InChI

InChI=1S/C27H30N2O2S/c1-26(2,3)21-12-19(13-22(25(21)31)27(4,5)6)24(30)20-14-23(32-17-28)29(16-20)15-18-10-8-7-9-11-18/h7-14,16,31H,15H2,1-6H3