10-[4-(2,2-dimethylpropyl)-2-pyridinyl]-3-methyl-9H-[1]benzofuro[2,3-f]quinolin-9-ide;iridium;2-phenylpyridine

C37H31IrN3O-2 — CID 172522984

About 10-[4-(2,2-dimethylpropyl)-2-pyridinyl]-3-methyl-9H-[1]benzofuro[2,3-f]quinolin-9-ide;iridium;2-phenylpyridine

10-[4-(2,2-dimethylpropyl)-2-pyridinyl]-3-methyl-9H-[1]benzofuro[2,3-f]quinolin-9-ide;iridium;2-phenylpyridine (PubChem CID 172522984) has the molecular formula C37H31IrN3O-2 and a molecular weight of 725.89 g/mol. Its IUPAC name is 10-[4-(2,2-dimethylpropyl)-2-pyridinyl]-3-methyl-9H-[1]benzofuro[2,3-f]quinolin-9-ide;iridium;2-phenylpyridine.

Molecular Properties

• Compound Name: 10-[4-(2,2-dimethylpropyl)-2-pyridinyl]-3-methyl-9H-[1]benzofuro[2,3-f]quinolin-9-ide;iridium;2-phenylpyridine
• PubChem CID: 172522984
• Molecular Formula: C37H31IrN3O-2
• Molecular Weight: 725.89 g/mol
• Exact Mass: 726.21
• IUPAC Name: 10-[4-(2,2-dimethylpropyl)-2-pyridinyl]-3-methyl-9H-[1]benzofuro[2,3-f]quinolin-9-ide;iridium;2-phenylpyridine
• SMILES: Cc1ccc2c(ccc3c4cc[c-]c(-c5cc(CC(C)(C)C)ccn5)c4oc23)n1.[Ir].[c-]1ccccc1-c1ccccn1
• InChI: InChI=1S/C26H23N2O.C11H8N.Ir/c1-16-8-9-21-22(28-16)11-10-19-18-6-5-7-20(24(18)29-25(19)21)23-14-17(12-13-27-23)15-26(2,3)4;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h5-6,8-14H,15H2,1-4H3;1-6,8-9H;/q2*-1
• InChIKey: ATNGDRNUKXMRII-UHFFFAOYSA-N
• XLogP: 9.44
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.89
LogP ≤ 5	9.44
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 10-[4-(2,2-dimethylpropyl)-2-pyridinyl]-3-methyl-9H-[1]benzofuro[2,3-f]quinolin-9-ide;iridium;2-phenylpyridine?

The IUPAC name of 10-[4-(2,2-dimethylpropyl)-2-pyridinyl]-3-methyl-9H-[1]benzofuro[2,3-f]quinolin-9-ide;iridium;2-phenylpyridine (CID 172522984) is 10-[4-(2,2-dimethylpropyl)-2-pyridinyl]-3-methyl-9H-[1]benzofuro[2,3-f]quinolin-9-ide;iridium;2-phenylpyridine.

What is the SMILES notation for 10-[4-(2,2-dimethylpropyl)-2-pyridinyl]-3-methyl-9H-[1]benzofuro[2,3-f]quinolin-9-ide;iridium;2-phenylpyridine?

The canonical SMILES for 10-[4-(2,2-dimethylpropyl)-2-pyridinyl]-3-methyl-9H-[1]benzofuro[2,3-f]quinolin-9-ide;iridium;2-phenylpyridine is Cc1ccc2c(ccc3c4cc[c-]c(-c5cc(CC(C)(C)C)ccn5)c4oc23)n1.[Ir].[c-]1ccccc1-c1ccccn1.

What is the InChIKey of 10-[4-(2,2-dimethylpropyl)-2-pyridinyl]-3-methyl-9H-[1]benzofuro[2,3-f]quinolin-9-ide;iridium;2-phenylpyridine?

The InChIKey is ATNGDRNUKXMRII-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N2O.C11H8N.Ir/c1-16-8-9-21-22(28-16)11-10-19-18-6-5-7-20(24(18)29-25(19)21)23-14-17(12-13-27-23)15-26(2,3)4;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h5-6,8-14H,15H2,1-4H3;1-6,8-9H;/q2*-1;.

What are the key properties of 10-[4-(2,2-dimethylpropyl)-2-pyridinyl]-3-methyl-9H-[1]benzofuro[2,3-f]quinolin-9-ide;iridium;2-phenylpyridine?

10-[4-(2,2-dimethylpropyl)-2-pyridinyl]-3-methyl-9H-[1]benzofuro[2,3-f]quinolin-9-ide;iridium;2-phenylpyridine has a molecular weight of 725.89 g/mol, XLogP of 9.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[4-(2,2-dimethylpropyl)-2-pyridinyl]-3-methyl-9H-[1]benzofuro[2,3-f]quinolin-9-ide;iridium;2-phenylpyridine is sourced from PubChem (CID 172522984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).