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

C37H24IrN4O-2 — CID 176779388

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

iridium;2-methyl-8-(4-quinolin-6-yl-2-pyridinyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-phenylpyridine (PubChem CID 176779388) has the molecular formula C37H24IrN4O-2 and a molecular weight of 732.84 g/mol. Its IUPAC name is iridium;2-methyl-8-(4-quinolin-6-yl-2-pyridinyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-phenylpyridine.

Molecular Properties

• Compound Name: iridium;2-methyl-8-(4-quinolin-6-yl-2-pyridinyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-phenylpyridine
• PubChem CID: 176779388
• Molecular Formula: C37H24IrN4O-2
• Molecular Weight: 732.84 g/mol
• Exact Mass: 733.16
• IUPAC Name: iridium;2-methyl-8-(4-quinolin-6-yl-2-pyridinyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-phenylpyridine
• SMILES: Cc1ccc2c(n1)oc1c(-c3cc(-c4ccc5ncccc5c4)ccn3)[c-]ccc12.[Ir].[c-]1ccccc1-c1ccccn1
• InChI: InChI=1S/C26H16N3O.C11H8N.Ir/c1-16-7-9-21-20-5-2-6-22(25(20)30-26(21)29-16)24-15-18(11-13-28-24)17-8-10-23-19(14-17)4-3-12-27-23;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h2-5,7-15H,1H3;1-6,8-9H;/q2*-1
• InChIKey: KEMZZBCTGAYNLD-UHFFFAOYSA-N
• XLogP: 8.91
• TPSA: 64.70 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.84
LogP ≤ 5	8.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of iridium;2-methyl-8-(4-quinolin-6-yl-2-pyridinyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-phenylpyridine (CID 176779388) is iridium;2-methyl-8-(4-quinolin-6-yl-2-pyridinyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-phenylpyridine.

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

The canonical SMILES for iridium;2-methyl-8-(4-quinolin-6-yl-2-pyridinyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-phenylpyridine is Cc1ccc2c(n1)oc1c(-c3cc(-c4ccc5ncccc5c4)ccn3)[c-]ccc12.[Ir].[c-]1ccccc1-c1ccccn1.

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

The InChIKey is KEMZZBCTGAYNLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16N3O.C11H8N.Ir/c1-16-7-9-21-20-5-2-6-22(25(20)30-26(21)29-16)24-15-18(11-13-28-24)17-8-10-23-19(14-17)4-3-12-27-23;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h2-5,7-15H,1H3;1-6,8-9H;/q2*-1;.

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

iridium;2-methyl-8-(4-quinolin-6-yl-2-pyridinyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-phenylpyridine has a molecular weight of 732.84 g/mol, XLogP of 8.91, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for iridium;2-methyl-8-(4-quinolin-6-yl-2-pyridinyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-phenylpyridine is sourced from PubChem (CID 176779388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).