(2,6-ditert-butyl-4-methyl-cyclohexyl) 2-(4-tert-butylphenyl)-6-isocyano-5-methanoyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

Systemtic Name: (2,6-ditert-butyl-4-methyl-cyclohexyl) 2-(4-tert-butylphenyl)-6-isocyano-5-methanoyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate Openeye Name: (2,6-ditert-butyl-4-methyl-cyclohexyl) 2-(4-tert-butylphenyl)-5-formyl-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate CAS Name: 2-(4-tert-butylphenyl)-5-formyl-6-isocyano-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) 2-(4-tert-butylphenyl)-5-formyl-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate Traditional Name: 2-(4-tert-butylphenyl)-5-formyl-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylic acid (2,6-ditert-butyl-4-methyl-cyclohexyl) ester Formula: C33H44N4O3 MolecularWeight: 544.72746

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Descriptors Computed from Structure

Canonical SMILES:

CC1CC(C(C(C1)C(C)(C)C)OC(=O)C2=C3N=C(NN3C(=C2[N+]#[C-])C=O)C4=CC=C(C=C4)C(C)(C)C)C(C)(C)C

Isomeric SMILES

CC1CC(C(C(C1)C(C)(C)C)OC(=O)C2=C3N=C(NN3C(=C2[N+]#[C-])C=O)C4=CC=C(C=C4)C(C)(C)C)C(C)(C)C

InChI

InChI=1S/C33H44N4O3/c1-19-16-22(32(5,6)7)27(23(17-19)33(8,9)10)40-30(39)25-26(34-11)24(18-38)37-29(25)35-28(36-37)20-12-14-21(15-13-20)31(2,3)4/h12-15,18-19,22-23,27H,16-17H2,1-10H3,(H,35,36)