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

C41H32IrN4O-2 — CID 176778959

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

iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine;2-methyl-8-[5-methyl-4-(6-methylquinolin-5-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide (PubChem CID 176778959) has the molecular formula C41H32IrN4O-2 and a molecular weight of 788.95 g/mol. Its IUPAC name is iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine;2-methyl-8-[5-methyl-4-(6-methylquinolin-5-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide.

Molecular Properties

• Compound Name: iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine;2-methyl-8-[5-methyl-4-(6-methylquinolin-5-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide
• PubChem CID: 176778959
• Molecular Formula: C41H32IrN4O-2
• Molecular Weight: 788.95 g/mol
• Exact Mass: 789.22
• IUPAC Name: iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine;2-methyl-8-[5-methyl-4-(6-methylquinolin-5-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide
• SMILES: Cc1c[c-]c(-c2ccc(C)cn2)cc1.Cc1ccc2c(n1)oc1c(-c3cc(-c4c(C)ccc5ncccc45)c(C)cn3)[c-]ccc12.[Ir]
• InChI: InChI=1S/C28H20N3O.C13H12N.Ir/c1-16-9-12-24-21(8-5-13-29-24)26(16)23-14-25(30-15-17(23)2)22-7-4-6-19-20-11-10-18(3)31-28(20)32-27(19)22;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;/h4-6,8-15H,1-3H3;3-6,8-9H,1-2H3;/q2*-1
• InChIKey: YUCZIKKEKMXXAM-UHFFFAOYSA-N
• XLogP: 10.15
• TPSA: 64.70 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.95
LogP ≤ 5	10.15
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;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine;2-methyl-8-[5-methyl-4-(6-methylquinolin-5-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide?

The IUPAC name of iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine;2-methyl-8-[5-methyl-4-(6-methylquinolin-5-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide (CID 176778959) is iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine;2-methyl-8-[5-methyl-4-(6-methylquinolin-5-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide.

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

The canonical SMILES for iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine;2-methyl-8-[5-methyl-4-(6-methylquinolin-5-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide is Cc1c[c-]c(-c2ccc(C)cn2)cc1.Cc1ccc2c(n1)oc1c(-c3cc(-c4c(C)ccc5ncccc45)c(C)cn3)[c-]ccc12.[Ir].

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

The InChIKey is YUCZIKKEKMXXAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20N3O.C13H12N.Ir/c1-16-9-12-24-21(8-5-13-29-24)26(16)23-14-25(30-15-17(23)2)22-7-4-6-19-20-11-10-18(3)31-28(20)32-27(19)22;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;/h4-6,8-15H,1-3H3;3-6,8-9H,1-2H3;/q2*-1;.

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

iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine;2-methyl-8-[5-methyl-4-(6-methylquinolin-5-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide has a molecular weight of 788.95 g/mol, XLogP of 10.15, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine;2-methyl-8-[5-methyl-4-(6-methylquinolin-5-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide is sourced from PubChem (CID 176778959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).