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

Systemtic Name: [1-butyl-4-(3,5-ditert-butyl-4-oxidanyl-phenyl)carbonyl-2-thiocyanato-pyrrol-3-yl] thiocyanate Openeye Name: [1-butyl-4-(3,5-ditert-butyl-4-hydroxy-benzoyl)-2-thiocyanato-pyrrol-3-yl] thiocyanate CAS Name: thiocyanic acid [1-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)-oxomethyl]-2-thiocyanato-3-pyrrolyl] ester IUPAC Name: [1-butyl-4-(3,5-ditert-butyl-4-hydroxybenzoyl)-2-thiocyanatopyrrol-3-yl] thiocyanate Traditional Name: thiocyanic acid [1-butyl-4-(3,5-ditert-butyl-4-hydroxy-benzoyl)-2-thiocyanato-pyrrol-3-yl] ester Formula: C25H31N3O2S2 MolecularWeight: 469.66254

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C=C(C(=C1SC#N)SC#N)C(=O)C2=CC(=C(C(=C2)C(C)(C)C)O)C(C)(C)C

Isomeric SMILES

CCCCN1C=C(C(=C1SC#N)SC#N)C(=O)C2=CC(=C(C(=C2)C(C)(C)C)O)C(C)(C)C

InChI

InChI=1S/C25H31N3O2S2/c1-8-9-10-28-13-17(22(31-14-26)23(28)32-15-27)20(29)16-11-18(24(2,3)4)21(30)19(12-16)25(5,6)7/h11-13,30H,8-10H2,1-7H3