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

Systemtic Name: [3-(3,5-ditert-butyl-4-oxidanyl-phenyl)carbonyl-4,5-dithiocyanato-1H-pyrrol-2-yl] thiocyanate Openeye Name: [3-(3,5-ditert-butyl-4-hydroxy-benzoyl)-4,5-dithiocyanato-1H-pyrrol-2-yl] thiocyanate CAS Name: thiocyanic acid [3-[(3,5-ditert-butyl-4-hydroxyphenyl)-oxomethyl]-4,5-dithiocyanato-1H-pyrrol-2-yl] ester IUPAC Name: [3-(3,5-ditert-butyl-4-hydroxybenzoyl)-4,5-dithiocyanato-1H-pyrrol-2-yl] thiocyanate Traditional Name: thiocyanic acid [3-(3,5-ditert-butyl-4-hydroxy-benzoyl)-4,5-dithiocyanato-1H-pyrrol-2-yl] ester Formula: C22H22N4O2S3 MolecularWeight: 470.63068

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)C(=O)C2=C(NC(=C2SC#N)SC#N)SC#N

Isomeric SMILES

CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)C(=O)C2=C(NC(=C2SC#N)SC#N)SC#N

InChI

InChI=1S/C22H22N4O2S3/c1-21(2,3)13-7-12(8-14(17(13)28)22(4,5)6)16(27)15-18(29-9-23)20(31-11-25)26-19(15)30-10-24/h7-8,26,28H,1-6H3