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

C46H39IrN3O-2 — CID 168827968

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

2-(2,6-dimethyl-3-phenylphenyl)-8-[4-methyl-5-(2-methylpropyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine (PubChem CID 168827968) has the molecular formula C46H39IrN3O-2 and a molecular weight of 842.06 g/mol. Its IUPAC name is 2-(2,6-dimethyl-3-phenylphenyl)-8-[4-methyl-5-(2-methylpropyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine.

Molecular Properties

• Compound Name: 2-(2,6-dimethyl-3-phenylphenyl)-8-[4-methyl-5-(2-methylpropyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine
• PubChem CID: 168827968
• Molecular Formula: C46H39IrN3O-2
• Molecular Weight: 842.06 g/mol
• Exact Mass: 842.27
• IUPAC Name: 2-(2,6-dimethyl-3-phenylphenyl)-8-[4-methyl-5-(2-methylpropyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine
• SMILES: Cc1cc(-c2[c-]ccc3c2oc2nc(-c4c(C)ccc(-c5ccccc5)c4C)ccc23)ncc1CC(C)C.[Ir].[c-]1ccccc1-c1ccccn1
• InChI: InChI=1S/C35H31N2O.C11H8N.Ir/c1-21(2)18-26-20-36-32(19-23(26)4)30-13-9-12-28-29-16-17-31(37-35(29)38-34(28)30)33-22(3)14-15-27(24(33)5)25-10-7-6-8-11-25;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h6-12,14-17,19-21H,18H2,1-5H3;1-6,8-9H;/q2*-1
• InChIKey: HFSYHKKEPNWYFG-UHFFFAOYSA-N
• XLogP: 11.85
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	842.06
LogP ≤ 5	11.85
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-dimethyl-3-phenylphenyl)-8-[4-methyl-5-(2-methylpropyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine?

The IUPAC name of 2-(2,6-dimethyl-3-phenylphenyl)-8-[4-methyl-5-(2-methylpropyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine (CID 168827968) is 2-(2,6-dimethyl-3-phenylphenyl)-8-[4-methyl-5-(2-methylpropyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine.

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

The canonical SMILES for 2-(2,6-dimethyl-3-phenylphenyl)-8-[4-methyl-5-(2-methylpropyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine is Cc1cc(-c2[c-]ccc3c2oc2nc(-c4c(C)ccc(-c5ccccc5)c4C)ccc23)ncc1CC(C)C.[Ir].[c-]1ccccc1-c1ccccn1.

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

The InChIKey is HFSYHKKEPNWYFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31N2O.C11H8N.Ir/c1-21(2)18-26-20-36-32(19-23(26)4)30-13-9-12-28-29-16-17-31(37-35(29)38-34(28)30)33-22(3)14-15-27(24(33)5)25-10-7-6-8-11-25;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h6-12,14-17,19-21H,18H2,1-5H3;1-6,8-9H;/q2*-1;.

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

2-(2,6-dimethyl-3-phenylphenyl)-8-[4-methyl-5-(2-methylpropyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine has a molecular weight of 842.06 g/mol, XLogP of 11.85, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dimethyl-3-phenylphenyl)-8-[4-methyl-5-(2-methylpropyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine is sourced from PubChem (CID 168827968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).