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

C47H36IrN4O-2 — CID 176779310

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

4,5-dimethyl-2-(4-methyl-3-phenylbenzene-6-id-1-yl)pyridine;iridium;2-methyl-8-[4-(2-methylquinolin-6-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide (PubChem CID 176779310) has the molecular formula C47H36IrN4O-2 and a molecular weight of 865.05 g/mol. Its IUPAC name is 4,5-dimethyl-2-(4-methyl-3-phenylbenzene-6-id-1-yl)pyridine;iridium;2-methyl-8-[4-(2-methylquinolin-6-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide.

Molecular Properties

• Compound Name: 4,5-dimethyl-2-(4-methyl-3-phenylbenzene-6-id-1-yl)pyridine;iridium;2-methyl-8-[4-(2-methylquinolin-6-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide
• PubChem CID: 176779310
• Molecular Formula: C47H36IrN4O-2
• Molecular Weight: 865.05 g/mol
• Exact Mass: 865.25
• IUPAC Name: 4,5-dimethyl-2-(4-methyl-3-phenylbenzene-6-id-1-yl)pyridine;iridium;2-methyl-8-[4-(2-methylquinolin-6-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide
• SMILES: Cc1ccc2cc(-c3ccnc(-c4[c-]ccc5c4oc4nc(C)ccc45)c3)ccc2n1.Cc1cnc(-c2[c-]cc(C)c(-c3ccccc3)c2)cc1C.[Ir]
• InChI: InChI=1S/C27H18N3O.C20H18N.Ir/c1-16-6-8-20-14-18(9-11-24(20)29-16)19-12-13-28-25(15-19)23-5-3-4-21-22-10-7-17(2)30-27(22)31-26(21)23;1-14-9-10-18(20-11-15(2)16(3)13-21-20)12-19(14)17-7-5-4-6-8-17;/h3-4,6-15H,1-2H3;4-9,11-13H,1-3H3;/q2*-1
• InChIKey: DMIPTMCSUZZYBQ-UHFFFAOYSA-N
• XLogP: 11.81
• TPSA: 64.70 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	865.05
LogP ≤ 5	11.81
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 4,5-dimethyl-2-(4-methyl-3-phenylbenzene-6-id-1-yl)pyridine;iridium;2-methyl-8-[4-(2-methylquinolin-6-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide?

The IUPAC name of 4,5-dimethyl-2-(4-methyl-3-phenylbenzene-6-id-1-yl)pyridine;iridium;2-methyl-8-[4-(2-methylquinolin-6-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide (CID 176779310) is 4,5-dimethyl-2-(4-methyl-3-phenylbenzene-6-id-1-yl)pyridine;iridium;2-methyl-8-[4-(2-methylquinolin-6-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide.

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

The canonical SMILES for 4,5-dimethyl-2-(4-methyl-3-phenylbenzene-6-id-1-yl)pyridine;iridium;2-methyl-8-[4-(2-methylquinolin-6-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide is Cc1ccc2cc(-c3ccnc(-c4[c-]ccc5c4oc4nc(C)ccc45)c3)ccc2n1.Cc1cnc(-c2[c-]cc(C)c(-c3ccccc3)c2)cc1C.[Ir].

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

The InChIKey is DMIPTMCSUZZYBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18N3O.C20H18N.Ir/c1-16-6-8-20-14-18(9-11-24(20)29-16)19-12-13-28-25(15-19)23-5-3-4-21-22-10-7-17(2)30-27(22)31-26(21)23;1-14-9-10-18(20-11-15(2)16(3)13-21-20)12-19(14)17-7-5-4-6-8-17;/h3-4,6-15H,1-2H3;4-9,11-13H,1-3H3;/q2*-1;.

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

4,5-dimethyl-2-(4-methyl-3-phenylbenzene-6-id-1-yl)pyridine;iridium;2-methyl-8-[4-(2-methylquinolin-6-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide has a molecular weight of 865.05 g/mol, XLogP of 11.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4,5-dimethyl-2-(4-methyl-3-phenylbenzene-6-id-1-yl)pyridine;iridium;2-methyl-8-[4-(2-methylquinolin-6-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide is sourced from PubChem (CID 176779310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).