iridium(3+);bis(1-phenylpyrazole);2-phenyl-1-(2,4,6-trimethylphenyl)imidazole

C36H31IrN6 — CID 59348244

About iridium(3+);bis(1-phenylpyrazole);2-phenyl-1-(2,4,6-trimethylphenyl)imidazole

iridium(3+);bis(1-phenylpyrazole);2-phenyl-1-(2,4,6-trimethylphenyl)imidazole (PubChem CID 59348244) has the molecular formula C36H31IrN6 and a molecular weight of 739.90 g/mol. Its IUPAC name is iridium(3+);bis(1-phenylpyrazole);2-phenyl-1-(2,4,6-trimethylphenyl)imidazole.

Molecular Properties

• Compound Name: iridium(3+);bis(1-phenylpyrazole);2-phenyl-1-(2,4,6-trimethylphenyl)imidazole
• PubChem CID: 59348244
• Molecular Formula: C36H31IrN6
• Molecular Weight: 739.90 g/mol
• Exact Mass: 740.22
• IUPAC Name: iridium(3+);bis(1-phenylpyrazole);2-phenyl-1-(2,4,6-trimethylphenyl)imidazole
• SMILES: Cc1cc(C)c(-n2ccnc2-c2[c-]cccc2)c(C)c1.[Ir+3].[c-]1ccccc1-n1cccn1.[c-]1ccccc1-n1cccn1
• InChI: InChI=1S/C18H17N2.2C9H7N2.Ir/c1-13-11-14(2)17(15(3)12-13)20-10-9-19-18(20)16-7-5-4-6-8-16;2*1-2-5-9(6-3-1)11-8-4-7-10-11;/h4-7,9-12H,1-3H3;2*1-5,7-8H;/q3*-1;+3
• InChIKey: VGVWVRUXGCRQMW-UHFFFAOYSA-N
• XLogP: 7.61
• TPSA: 53.46 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.90
LogP ≤ 5	7.61
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 iridium(3+);bis(1-phenylpyrazole);2-phenyl-1-(2,4,6-trimethylphenyl)imidazole?

The IUPAC name of iridium(3+);bis(1-phenylpyrazole);2-phenyl-1-(2,4,6-trimethylphenyl)imidazole (CID 59348244) is iridium(3+);bis(1-phenylpyrazole);2-phenyl-1-(2,4,6-trimethylphenyl)imidazole.

What is the SMILES notation for iridium(3+);bis(1-phenylpyrazole);2-phenyl-1-(2,4,6-trimethylphenyl)imidazole?

The canonical SMILES for iridium(3+);bis(1-phenylpyrazole);2-phenyl-1-(2,4,6-trimethylphenyl)imidazole is Cc1cc(C)c(-n2ccnc2-c2[c-]cccc2)c(C)c1.[Ir+3].[c-]1ccccc1-n1cccn1.[c-]1ccccc1-n1cccn1.

What is the InChIKey of iridium(3+);bis(1-phenylpyrazole);2-phenyl-1-(2,4,6-trimethylphenyl)imidazole?

The InChIKey is VGVWVRUXGCRQMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N2.2C9H7N2.Ir/c1-13-11-14(2)17(15(3)12-13)20-10-9-19-18(20)16-7-5-4-6-8-16;2*1-2-5-9(6-3-1)11-8-4-7-10-11;/h4-7,9-12H,1-3H3;2*1-5,7-8H;/q3*-1;+3.

What are the key properties of iridium(3+);bis(1-phenylpyrazole);2-phenyl-1-(2,4,6-trimethylphenyl)imidazole?

iridium(3+);bis(1-phenylpyrazole);2-phenyl-1-(2,4,6-trimethylphenyl)imidazole has a molecular weight of 739.90 g/mol, XLogP of 7.61, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for iridium(3+);bis(1-phenylpyrazole);2-phenyl-1-(2,4,6-trimethylphenyl)imidazole is sourced from PubChem (CID 59348244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).