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

Systemtic Name: [4-[(3,5-ditert-butyl-4-oxidanyl-phenyl)methyl]-1-(phenylmethyl)-2-thiocyanato-pyrrol-3-yl] thiocyanate Openeye Name: [1-benzyl-4-[(3,5-ditert-butyl-4-hydroxy-phenyl)methyl]-2-thiocyanato-pyrrol-3-yl] thiocyanate CAS Name: thiocyanic acid [4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1-(phenylmethyl)-2-thiocyanato-3-pyrrolyl] ester IUPAC Name: [1-benzyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-thiocyanatopyrrol-3-yl] thiocyanate Traditional Name: thiocyanic acid [1-benzyl-4-(3,5-ditert-butyl-4-hydroxy-benzyl)-2-thiocyanato-pyrrol-3-yl] ester Formula: C28H31N3OS2 MolecularWeight: 489.69524

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CC2=CN(C(=C2SC#N)SC#N)CC3=CC=CC=C3

Isomeric SMILES

CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CC2=CN(C(=C2SC#N)SC#N)CC3=CC=CC=C3

InChI

InChI=1S/C28H31N3OS2/c1-27(2,3)22-13-20(14-23(24(22)32)28(4,5)6)12-21-16-31(15-19-10-8-7-9-11-19)26(34-18-30)25(21)33-17-29/h7-11,13-14,16,32H,12,15H2,1-6H3