4-(4-tert-butylphenyl)-5-phenyl-3-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid

C30H27IrN4O2- — CID 58426450

About 4-(4-tert-butylphenyl)-5-phenyl-3-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid

4-(4-tert-butylphenyl)-5-phenyl-3-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid (PubChem CID 58426450) has the molecular formula C30H27IrN4O2- and a molecular weight of 667.79 g/mol. Its IUPAC name is 4-(4-tert-butylphenyl)-5-phenyl-3-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 4-(4-tert-butylphenyl)-5-phenyl-3-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid
• PubChem CID: 58426450
• Molecular Formula: C30H27IrN4O2-
• Molecular Weight: 667.79 g/mol
• Exact Mass: 668.18
• IUPAC Name: 4-(4-tert-butylphenyl)-5-phenyl-3-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid
• SMILES: CC(C)(C)c1ccc(-n2c(-c3[c-]cccc3)nnc2-c2ccccc2)cc1.O=C(O)c1ccccn1.[Ir]
• InChI: InChI=1S/C24H22N3.C6H5NO2.Ir/c1-24(2,3)20-14-16-21(17-15-20)27-22(18-10-6-4-7-11-18)25-26-23(27)19-12-8-5-9-13-19;8-6(9)5-3-1-2-4-7-5;/h4-12,14-17H,1-3H3;1-4H,(H,8,9);/q-1
• InChIKey: LDPQOTOITQQETA-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 80.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.79
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenyl)-5-phenyl-3-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid?

The IUPAC name of 4-(4-tert-butylphenyl)-5-phenyl-3-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid (CID 58426450) is 4-(4-tert-butylphenyl)-5-phenyl-3-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid.

What is the SMILES notation for 4-(4-tert-butylphenyl)-5-phenyl-3-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid?

The canonical SMILES for 4-(4-tert-butylphenyl)-5-phenyl-3-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid is CC(C)(C)c1ccc(-n2c(-c3[c-]cccc3)nnc2-c2ccccc2)cc1.O=C(O)c1ccccn1.[Ir].

What is the InChIKey of 4-(4-tert-butylphenyl)-5-phenyl-3-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid?

The InChIKey is LDPQOTOITQQETA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N3.C6H5NO2.Ir/c1-24(2,3)20-14-16-21(17-15-20)27-22(18-10-6-4-7-11-18)25-26-23(27)19-12-8-5-9-13-19;8-6(9)5-3-1-2-4-7-5;/h4-12,14-17H,1-3H3;1-4H,(H,8,9);/q-1;;.

What are the key properties of 4-(4-tert-butylphenyl)-5-phenyl-3-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid?

4-(4-tert-butylphenyl)-5-phenyl-3-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid has a molecular weight of 667.79 g/mol, XLogP of 6.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-tert-butylphenyl)-5-phenyl-3-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid is sourced from PubChem (CID 58426450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).