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

C40H35IrN3O-2 — CID 168828015

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

2-(2,6-dimethylphenyl)-8-[5-(2,2-dimethylpropyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine (PubChem CID 168828015) has the molecular formula C40H35IrN3O-2 and a molecular weight of 765.96 g/mol. Its IUPAC name is 2-(2,6-dimethylphenyl)-8-[5-(2,2-dimethylpropyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine.

Molecular Properties

• Compound Name: 2-(2,6-dimethylphenyl)-8-[5-(2,2-dimethylpropyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine
• PubChem CID: 168828015
• Molecular Formula: C40H35IrN3O-2
• Molecular Weight: 765.96 g/mol
• Exact Mass: 766.24
• IUPAC Name: 2-(2,6-dimethylphenyl)-8-[5-(2,2-dimethylpropyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine
• SMILES: Cc1cccc(C)c1-c1ccc2c(n1)oc1c(-c3ccc(CC(C)(C)C)cn3)[c-]ccc12.[Ir].[c-]1ccccc1-c1ccccn1
• InChI: InChI=1S/C29H27N2O.C11H8N.Ir/c1-18-8-6-9-19(2)26(18)25-15-13-22-21-10-7-11-23(27(21)32-28(22)31-25)24-14-12-20(17-30-24)16-29(3,4)5;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h6-10,12-15,17H,16H2,1-5H3;1-6,8-9H;/q2*-1
• InChIKey: CWMRYQBLEVLZIW-UHFFFAOYSA-N
• XLogP: 10.26
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.96
LogP ≤ 5	10.26
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 2-(2,6-dimethylphenyl)-8-[5-(2,2-dimethylpropyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine?

The IUPAC name of 2-(2,6-dimethylphenyl)-8-[5-(2,2-dimethylpropyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine (CID 168828015) is 2-(2,6-dimethylphenyl)-8-[5-(2,2-dimethylpropyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine.

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

The canonical SMILES for 2-(2,6-dimethylphenyl)-8-[5-(2,2-dimethylpropyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine is Cc1cccc(C)c1-c1ccc2c(n1)oc1c(-c3ccc(CC(C)(C)C)cn3)[c-]ccc12.[Ir].[c-]1ccccc1-c1ccccn1.

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

The InChIKey is CWMRYQBLEVLZIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N2O.C11H8N.Ir/c1-18-8-6-9-19(2)26(18)25-15-13-22-21-10-7-11-23(27(21)32-28(22)31-25)24-14-12-20(17-30-24)16-29(3,4)5;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h6-10,12-15,17H,16H2,1-5H3;1-6,8-9H;/q2*-1;.

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

2-(2,6-dimethylphenyl)-8-[5-(2,2-dimethylpropyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine has a molecular weight of 765.96 g/mol, XLogP of 10.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dimethylphenyl)-8-[5-(2,2-dimethylpropyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine is sourced from PubChem (CID 168828015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).