8-[4-[2-(2,6-dimethylphenyl)-7-methylquinolin-6-yl]-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;5-methyl-2-(4-methyl-3-phenylbenzene-6-id-1-yl)pyridine

C54H42IrN4O-2 — CID 176779204

About 8-[4-[2-(2,6-dimethylphenyl)-7-methylquinolin-6-yl]-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;5-methyl-2-(4-methyl-3-phenylbenzene-6-id-1-yl)pyridine

8-[4-[2-(2,6-dimethylphenyl)-7-methylquinolin-6-yl]-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;5-methyl-2-(4-methyl-3-phenylbenzene-6-id-1-yl)pyridine (PubChem CID 176779204) has the molecular formula C54H42IrN4O-2 and a molecular weight of 955.17 g/mol. Its IUPAC name is 8-[4-[2-(2,6-dimethylphenyl)-7-methylquinolin-6-yl]-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;5-methyl-2-(4-methyl-3-phenylbenzene-6-id-1-yl)pyridine.

Molecular Properties

• Compound Name: 8-[4-[2-(2,6-dimethylphenyl)-7-methylquinolin-6-yl]-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;5-methyl-2-(4-methyl-3-phenylbenzene-6-id-1-yl)pyridine
• PubChem CID: 176779204
• Molecular Formula: C54H42IrN4O-2
• Molecular Weight: 955.17 g/mol
• Exact Mass: 955.30
• IUPAC Name: 8-[4-[2-(2,6-dimethylphenyl)-7-methylquinolin-6-yl]-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;5-methyl-2-(4-methyl-3-phenylbenzene-6-id-1-yl)pyridine
• SMILES: Cc1ccc(-c2[c-]cc(C)c(-c3ccccc3)c2)nc1.Cc1ccc2c(n1)oc1c(-c3cc(-c4cc5ccc(-c6c(C)cccc6C)nc5cc4C)ccn3)[c-]ccc12.[Ir]
• InChI: InChI=1S/C35H26N3O.C19H16N.Ir/c1-20-7-5-8-21(2)33(20)30-14-12-25-18-29(22(3)17-31(25)38-30)24-15-16-36-32(19-24)28-10-6-9-26-27-13-11-23(4)37-35(27)39-34(26)28;1-14-8-11-19(20-13-14)17-10-9-15(2)18(12-17)16-6-4-3-5-7-16;/h5-9,11-19H,1-4H3;3-9,11-13H,1-2H3;/q2*-1
• InChIKey: RLBZUGGCPNSLJT-UHFFFAOYSA-N
• XLogP: 13.79
• TPSA: 64.70 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	955.17
LogP ≤ 5	13.79
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 8-[4-[2-(2,6-dimethylphenyl)-7-methylquinolin-6-yl]-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;5-methyl-2-(4-methyl-3-phenylbenzene-6-id-1-yl)pyridine?

The IUPAC name of 8-[4-[2-(2,6-dimethylphenyl)-7-methylquinolin-6-yl]-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;5-methyl-2-(4-methyl-3-phenylbenzene-6-id-1-yl)pyridine (CID 176779204) is 8-[4-[2-(2,6-dimethylphenyl)-7-methylquinolin-6-yl]-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;5-methyl-2-(4-methyl-3-phenylbenzene-6-id-1-yl)pyridine.

What is the SMILES notation for 8-[4-[2-(2,6-dimethylphenyl)-7-methylquinolin-6-yl]-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;5-methyl-2-(4-methyl-3-phenylbenzene-6-id-1-yl)pyridine?

The canonical SMILES for 8-[4-[2-(2,6-dimethylphenyl)-7-methylquinolin-6-yl]-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;5-methyl-2-(4-methyl-3-phenylbenzene-6-id-1-yl)pyridine is Cc1ccc(-c2[c-]cc(C)c(-c3ccccc3)c2)nc1.Cc1ccc2c(n1)oc1c(-c3cc(-c4cc5ccc(-c6c(C)cccc6C)nc5cc4C)ccn3)[c-]ccc12.[Ir].

What is the InChIKey of 8-[4-[2-(2,6-dimethylphenyl)-7-methylquinolin-6-yl]-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;5-methyl-2-(4-methyl-3-phenylbenzene-6-id-1-yl)pyridine?

The InChIKey is RLBZUGGCPNSLJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H26N3O.C19H16N.Ir/c1-20-7-5-8-21(2)33(20)30-14-12-25-18-29(22(3)17-31(25)38-30)24-15-16-36-32(19-24)28-10-6-9-26-27-13-11-23(4)37-35(27)39-34(26)28;1-14-8-11-19(20-13-14)17-10-9-15(2)18(12-17)16-6-4-3-5-7-16;/h5-9,11-19H,1-4H3;3-9,11-13H,1-2H3;/q2*-1;.

What are the key properties of 8-[4-[2-(2,6-dimethylphenyl)-7-methylquinolin-6-yl]-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;5-methyl-2-(4-methyl-3-phenylbenzene-6-id-1-yl)pyridine?

8-[4-[2-(2,6-dimethylphenyl)-7-methylquinolin-6-yl]-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;5-methyl-2-(4-methyl-3-phenylbenzene-6-id-1-yl)pyridine has a molecular weight of 955.17 g/mol, XLogP of 13.79, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-[2-(2,6-dimethylphenyl)-7-methylquinolin-6-yl]-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;5-methyl-2-(4-methyl-3-phenylbenzene-6-id-1-yl)pyridine is sourced from PubChem (CID 176779204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).