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

C50H47IrN3O-2 — CID 168827677

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

iridium;8-[4-methyl-5-(2-methylpropyl)-2-pyridinyl]-2-[3-phenyl-2,6-di(propan-2-yl)phenyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-phenylpyridine (PubChem CID 168827677) has the molecular formula C50H47IrN3O-2 and a molecular weight of 898.16 g/mol. Its IUPAC name is iridium;8-[4-methyl-5-(2-methylpropyl)-2-pyridinyl]-2-[3-phenyl-2,6-di(propan-2-yl)phenyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-phenylpyridine.

Molecular Properties

• Compound Name: iridium;8-[4-methyl-5-(2-methylpropyl)-2-pyridinyl]-2-[3-phenyl-2,6-di(propan-2-yl)phenyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-phenylpyridine
• PubChem CID: 168827677
• Molecular Formula: C50H47IrN3O-2
• Molecular Weight: 898.16 g/mol
• Exact Mass: 898.34
• IUPAC Name: iridium;8-[4-methyl-5-(2-methylpropyl)-2-pyridinyl]-2-[3-phenyl-2,6-di(propan-2-yl)phenyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-phenylpyridine
• SMILES: Cc1cc(-c2[c-]ccc3c2oc2nc(-c4c(C(C)C)ccc(-c5ccccc5)c4C(C)C)ccc23)ncc1CC(C)C.[Ir].[c-]1ccccc1-c1ccccn1
• InChI: InChI=1S/C39H39N2O.C11H8N.Ir/c1-23(2)20-28-22-40-35(21-26(28)7)33-15-11-14-31-32-18-19-34(41-39(32)42-38(31)33)37-29(24(3)4)16-17-30(36(37)25(5)6)27-12-9-8-10-13-27;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h8-14,16-19,21-25H,20H2,1-7H3;1-6,8-9H;/q2*-1
• InChIKey: GRVCDTCOZYFTQR-UHFFFAOYSA-N
• XLogP: 13.48
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	898.16
LogP ≤ 5	13.48
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 iridium;8-[4-methyl-5-(2-methylpropyl)-2-pyridinyl]-2-[3-phenyl-2,6-di(propan-2-yl)phenyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-phenylpyridine?

The IUPAC name of iridium;8-[4-methyl-5-(2-methylpropyl)-2-pyridinyl]-2-[3-phenyl-2,6-di(propan-2-yl)phenyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-phenylpyridine (CID 168827677) is iridium;8-[4-methyl-5-(2-methylpropyl)-2-pyridinyl]-2-[3-phenyl-2,6-di(propan-2-yl)phenyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-phenylpyridine.

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

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

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

The InChIKey is GRVCDTCOZYFTQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39N2O.C11H8N.Ir/c1-23(2)20-28-22-40-35(21-26(28)7)33-15-11-14-31-32-18-19-34(41-39(32)42-38(31)33)37-29(24(3)4)16-17-30(36(37)25(5)6)27-12-9-8-10-13-27;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h8-14,16-19,21-25H,20H2,1-7H3;1-6,8-9H;/q2*-1;.

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

iridium;8-[4-methyl-5-(2-methylpropyl)-2-pyridinyl]-2-[3-phenyl-2,6-di(propan-2-yl)phenyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-phenylpyridine has a molecular weight of 898.16 g/mol, XLogP of 13.48, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for iridium;8-[4-methyl-5-(2-methylpropyl)-2-pyridinyl]-2-[3-phenyl-2,6-di(propan-2-yl)phenyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-phenylpyridine is sourced from PubChem (CID 168827677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).