(2,6-ditert-butyl-4-methylcyclohexyl) 1-acetyl-2-(4-tert-butylphenyl)-6-isocyanopyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

C34H46N4O3 — CID 58838983

About (2,6-ditert-butyl-4-methylcyclohexyl) 1-acetyl-2-(4-tert-butylphenyl)-6-isocyanopyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

(2,6-ditert-butyl-4-methylcyclohexyl) 1-acetyl-2-(4-tert-butylphenyl)-6-isocyanopyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (PubChem CID 58838983) has the molecular formula C34H46N4O3 and a molecular weight of 558.77 g/mol. Its IUPAC name is (2,6-ditert-butyl-4-methylcyclohexyl) 1-acetyl-2-(4-tert-butylphenyl)-6-isocyanopyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

Molecular Properties

• Compound Name: (2,6-ditert-butyl-4-methylcyclohexyl) 1-acetyl-2-(4-tert-butylphenyl)-6-isocyanopyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
• PubChem CID: 58838983
• Molecular Formula: C34H46N4O3
• Molecular Weight: 558.77 g/mol
• Exact Mass: 558.36
• IUPAC Name: (2,6-ditert-butyl-4-methylcyclohexyl) 1-acetyl-2-(4-tert-butylphenyl)-6-isocyanopyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
• SMILES: [C-]#[N+]c1cn2nc(-c3ccc(C(C)(C)C)cc3)n(C(C)=O)c2c1C(=O)OC1C(C(C)(C)C)CC(C)CC1C(C)(C)C
• InChI: InChI=1S/C34H46N4O3/c1-20-17-24(33(6,7)8)28(25(18-20)34(9,10)11)41-31(40)27-26(35-12)19-37-30(27)38(21(2)39)29(36-37)22-13-15-23(16-14-22)32(3,4)5/h13-16,19-20,24-25,28H,17-18H2,1-11H3
• InChIKey: VSFJVDJRYFXPOY-UHFFFAOYSA-N
• XLogP: 8.59
• TPSA: 69.96 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.77
LogP ≤ 5	8.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,6-ditert-butyl-4-methylcyclohexyl) 1-acetyl-2-(4-tert-butylphenyl)-6-isocyanopyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

The IUPAC name of (2,6-ditert-butyl-4-methylcyclohexyl) 1-acetyl-2-(4-tert-butylphenyl)-6-isocyanopyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (CID 58838983) is (2,6-ditert-butyl-4-methylcyclohexyl) 1-acetyl-2-(4-tert-butylphenyl)-6-isocyanopyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

What is the SMILES notation for (2,6-ditert-butyl-4-methylcyclohexyl) 1-acetyl-2-(4-tert-butylphenyl)-6-isocyanopyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

The canonical SMILES for (2,6-ditert-butyl-4-methylcyclohexyl) 1-acetyl-2-(4-tert-butylphenyl)-6-isocyanopyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is [C-]#[N+]c1cn2nc(-c3ccc(C(C)(C)C)cc3)n(C(C)=O)c2c1C(=O)OC1C(C(C)(C)C)CC(C)CC1C(C)(C)C.

What is the InChIKey of (2,6-ditert-butyl-4-methylcyclohexyl) 1-acetyl-2-(4-tert-butylphenyl)-6-isocyanopyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

The InChIKey is VSFJVDJRYFXPOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46N4O3/c1-20-17-24(33(6,7)8)28(25(18-20)34(9,10)11)41-31(40)27-26(35-12)19-37-30(27)38(21(2)39)29(36-37)22-13-15-23(16-14-22)32(3,4)5/h13-16,19-20,24-25,28H,17-18H2,1-11H3.

What are the key properties of (2,6-ditert-butyl-4-methylcyclohexyl) 1-acetyl-2-(4-tert-butylphenyl)-6-isocyanopyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

(2,6-ditert-butyl-4-methylcyclohexyl) 1-acetyl-2-(4-tert-butylphenyl)-6-isocyanopyrrolo[1,2-b][1,2,4]triazole-7-carboxylate has a molecular weight of 558.77 g/mol, XLogP of 8.59, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2,6-ditert-butyl-4-methylcyclohexyl) 1-acetyl-2-(4-tert-butylphenyl)-6-isocyanopyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is sourced from PubChem (CID 58838983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).