(2,4,6-trimethylcyclohexyl) 5-(dioctylcarbamoyl)-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

C40H59N5O3 — CID 20751779

About (2,4,6-trimethylcyclohexyl) 5-(dioctylcarbamoyl)-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

(2,4,6-trimethylcyclohexyl) 5-(dioctylcarbamoyl)-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (PubChem CID 20751779) has the molecular formula C40H59N5O3 and a molecular weight of 657.94 g/mol. Its IUPAC name is (2,4,6-trimethylcyclohexyl) 5-(dioctylcarbamoyl)-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

Molecular Properties

• Compound Name: (2,4,6-trimethylcyclohexyl) 5-(dioctylcarbamoyl)-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
• PubChem CID: 20751779
• Molecular Formula: C40H59N5O3
• Molecular Weight: 657.94 g/mol
• Exact Mass: 657.46
• IUPAC Name: (2,4,6-trimethylcyclohexyl) 5-(dioctylcarbamoyl)-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
• SMILES: [C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccc(C)cc3)[nH]n2c1C(=O)N(CCCCCCCC)CCCCCCCC
• InChI: InChI=1S/C40H59N5O3/c1-8-10-12-14-16-18-24-44(25-19-17-15-13-11-9-2)39(46)35-34(41-7)33(40(47)48-36-30(5)26-29(4)27-31(36)6)38-42-37(43-45(35)38)32-22-20-28(3)21-23-32/h20-23,29-31,36H,8-19,24-27H2,1-6H3,(H,42,43)
• InChIKey: XTBGWCVWSKIYPD-UHFFFAOYSA-N
• XLogP: 10.58
• TPSA: 84.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 18
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.94
LogP ≤ 5	10.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2,4,6-trimethylcyclohexyl) 5-(dioctylcarbamoyl)-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

The IUPAC name of (2,4,6-trimethylcyclohexyl) 5-(dioctylcarbamoyl)-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (CID 20751779) is (2,4,6-trimethylcyclohexyl) 5-(dioctylcarbamoyl)-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

What is the SMILES notation for (2,4,6-trimethylcyclohexyl) 5-(dioctylcarbamoyl)-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

The canonical SMILES for (2,4,6-trimethylcyclohexyl) 5-(dioctylcarbamoyl)-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is [C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccc(C)cc3)[nH]n2c1C(=O)N(CCCCCCCC)CCCCCCCC.

What is the InChIKey of (2,4,6-trimethylcyclohexyl) 5-(dioctylcarbamoyl)-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

The InChIKey is XTBGWCVWSKIYPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H59N5O3/c1-8-10-12-14-16-18-24-44(25-19-17-15-13-11-9-2)39(46)35-34(41-7)33(40(47)48-36-30(5)26-29(4)27-31(36)6)38-42-37(43-45(35)38)32-22-20-28(3)21-23-32/h20-23,29-31,36H,8-19,24-27H2,1-6H3,(H,42,43).

What are the key properties of (2,4,6-trimethylcyclohexyl) 5-(dioctylcarbamoyl)-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

(2,4,6-trimethylcyclohexyl) 5-(dioctylcarbamoyl)-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate has a molecular weight of 657.94 g/mol, XLogP of 10.58, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2,4,6-trimethylcyclohexyl) 5-(dioctylcarbamoyl)-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is sourced from PubChem (CID 20751779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).