8-(4-cyclohexyl-5-methyl-2-pyridinyl)-2-(2,6-dimethylphenyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine

C42H37IrN3O-2 — CID 168827930

About 8-(4-cyclohexyl-5-methyl-2-pyridinyl)-2-(2,6-dimethylphenyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine

8-(4-cyclohexyl-5-methyl-2-pyridinyl)-2-(2,6-dimethylphenyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine (PubChem CID 168827930) has the molecular formula C42H37IrN3O-2 and a molecular weight of 792.00 g/mol. Its IUPAC name is 8-(4-cyclohexyl-5-methyl-2-pyridinyl)-2-(2,6-dimethylphenyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine.

Molecular Properties

• Compound Name: 8-(4-cyclohexyl-5-methyl-2-pyridinyl)-2-(2,6-dimethylphenyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine
• PubChem CID: 168827930
• Molecular Formula: C42H37IrN3O-2
• Molecular Weight: 792.00 g/mol
• Exact Mass: 792.26
• IUPAC Name: 8-(4-cyclohexyl-5-methyl-2-pyridinyl)-2-(2,6-dimethylphenyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine
• SMILES: Cc1cnc(-c2[c-]ccc3c2oc2nc(-c4c(C)cccc4C)ccc23)cc1C1CCCCC1.[Ir].[c-]1ccccc1-c1ccccn1
• InChI: InChI=1S/C31H29N2O.C11H8N.Ir/c1-19-9-7-10-20(2)29(19)27-16-15-24-23-13-8-14-25(30(23)34-31(24)33-27)28-17-26(21(3)18-32-28)22-11-5-4-6-12-22;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h7-10,13,15-18,22H,4-6,11-12H2,1-3H3;1-6,8-9H;/q2*-1
• InChIKey: UEXWNDMYNCKJMO-UHFFFAOYSA-N
• XLogP: 11.03
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.00
LogP ≤ 5	11.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-(4-cyclohexyl-5-methyl-2-pyridinyl)-2-(2,6-dimethylphenyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine?

The IUPAC name of 8-(4-cyclohexyl-5-methyl-2-pyridinyl)-2-(2,6-dimethylphenyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine (CID 168827930) is 8-(4-cyclohexyl-5-methyl-2-pyridinyl)-2-(2,6-dimethylphenyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine.

What is the SMILES notation for 8-(4-cyclohexyl-5-methyl-2-pyridinyl)-2-(2,6-dimethylphenyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine?

The canonical SMILES for 8-(4-cyclohexyl-5-methyl-2-pyridinyl)-2-(2,6-dimethylphenyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine is Cc1cnc(-c2[c-]ccc3c2oc2nc(-c4c(C)cccc4C)ccc23)cc1C1CCCCC1.[Ir].[c-]1ccccc1-c1ccccn1.

What is the InChIKey of 8-(4-cyclohexyl-5-methyl-2-pyridinyl)-2-(2,6-dimethylphenyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine?

The InChIKey is UEXWNDMYNCKJMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N2O.C11H8N.Ir/c1-19-9-7-10-20(2)29(19)27-16-15-24-23-13-8-14-25(30(23)34-31(24)33-27)28-17-26(21(3)18-32-28)22-11-5-4-6-12-22;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h7-10,13,15-18,22H,4-6,11-12H2,1-3H3;1-6,8-9H;/q2*-1;.

What are the key properties of 8-(4-cyclohexyl-5-methyl-2-pyridinyl)-2-(2,6-dimethylphenyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine?

8-(4-cyclohexyl-5-methyl-2-pyridinyl)-2-(2,6-dimethylphenyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine has a molecular weight of 792.00 g/mol, XLogP of 11.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(4-cyclohexyl-5-methyl-2-pyridinyl)-2-(2,6-dimethylphenyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine is sourced from PubChem (CID 168827930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).