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

Systemtic Name: [4-(3,5-ditert-butyl-4-oxidanyl-phenyl)carbonyl-1-(phenylmethyl)-2-thiocyanato-pyrrol-3-yl] thiocyanate Openeye Name: [1-benzyl-4-(3,5-ditert-butyl-4-hydroxy-benzoyl)-2-thiocyanato-pyrrol-3-yl] thiocyanate CAS Name: thiocyanic acid [4-[(3,5-ditert-butyl-4-hydroxyphenyl)-oxomethyl]-1-(phenylmethyl)-2-thiocyanato-3-pyrrolyl] ester IUPAC Name: [1-benzyl-4-(3,5-ditert-butyl-4-hydroxybenzoyl)-2-thiocyanatopyrrol-3-yl] thiocyanate Traditional Name: thiocyanic acid [1-benzyl-4-(3,5-ditert-butyl-4-hydroxy-benzoyl)-2-thiocyanato-pyrrol-3-yl] ester Formula: C28H29N3O2S2 MolecularWeight: 503.67876

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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(=C2SC#N)SC#N)CC3=CC=CC=C3

Isomeric SMILES

CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)C(=O)C2=CN(C(=C2SC#N)SC#N)CC3=CC=CC=C3

InChI

InChI=1S/C28H29N3O2S2/c1-27(2,3)21-12-19(13-22(24(21)33)28(4,5)6)23(32)20-15-31(14-18-10-8-7-9-11-18)26(35-17-30)25(20)34-16-29/h7-13,15,33H,14H2,1-6H3