(2,6-ditert-butyl-4-methyl-cyclohexyl) 6-cyano-2-[3-[[3-(5,5-dimethylhexyl)-6-octoxy-cyclohexa-1,3-dien-1-yl]sulfonylamino]-4-methyl-phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

Systemtic Name: (2,6-ditert-butyl-4-methyl-cyclohexyl) 6-cyano-2-[3-[[3-(5,5-dimethylhexyl)-6-octoxy-cyclohexa-1,3-dien-1-yl]sulfonylamino]-4-methyl-phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate Openeye Name: (2,6-ditert-butyl-4-methyl-cyclohexyl) 6-cyano-2-[3-[[3-(5,5-dimethylhexyl)-6-octoxy-cyclohexa-1,3-dien-1-yl]sulfonylamino]-4-methyl-phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate CAS Name: 6-cyano-2-[3-[[3-(5,5-dimethylhexyl)-6-octoxy-1-cyclohexa-1,3-dienyl]sulfonylamino]-4-methylphenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylic acid (2,6-ditert-butyl-4-methylcyclohexyl) ester IUPAC Name: (2,6-ditert-butyl-4-methylcyclohexyl) 6-cyano-2-[3-[[3-(5,5-dimethylhexyl)-6-octoxycyclohexa-1,3-dien-1-yl]sulfonylamino]-4-methylphenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate Traditional Name: 6-cyano-2-[3-[[3-(5,5-dimethylhexyl)-6-octoxy-cyclohexa-1,3-dien-1-yl]sulfonylamino]-4-methyl-phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylic acid (2,6-ditert-butyl-4-methyl-cyclohexyl) ester Formula: C51H77N5O5S MolecularWeight: 872.25258

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCOC1CC=C(C=C1S(=O)(=O)NC2=C(C=CC(=C2)C3=NC4=C(C(=CN4N3)C#N)C(=O)OC5C(CC(CC5C(C)(C)C)C)C(C)(C)C)C)CCCCC(C)(C)C

Isomeric SMILES

CCCCCCCCOC1CC=C(C=C1S(=O)(=O)NC2=C(C=CC(=C2)C3=NC4=C(C(=CN4N3)C#N)C(=O)OC5C(CC(CC5C(C)(C)C)C)C(C)(C)C)C)CCCCC(C)(C)C

InChI

InChI=1S/C51H77N5O5S/c1-13-14-15-16-17-20-27-60-42-25-23-36(21-18-19-26-49(4,5)6)30-43(42)62(58,59)55-41-31-37(24-22-35(41)3)46-53-47-44(38(32-52)33-56(47)54-46)48(57)61-45-39(50(7,8)9)28-34(2)29-40(45)51(10,11)12/h22-24,30-31,33-34,39-40,42,45,55H,13-21,25-29H2,1-12H3,(H,53,54)