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

C53H53IrN3O-2 — CID 168827721

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

4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium;8-[4-methyl-5-(2-methylpropyl)-2-pyridinyl]-2-[4-phenyl-2,6-di(propan-2-yl)phenyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide (PubChem CID 168827721) has the molecular formula C53H53IrN3O-2 and a molecular weight of 940.24 g/mol. Its IUPAC name is 4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium;8-[4-methyl-5-(2-methylpropyl)-2-pyridinyl]-2-[4-phenyl-2,6-di(propan-2-yl)phenyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide.

Molecular Properties

• Compound Name: 4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium;8-[4-methyl-5-(2-methylpropyl)-2-pyridinyl]-2-[4-phenyl-2,6-di(propan-2-yl)phenyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide
• PubChem CID: 168827721
• Molecular Formula: C53H53IrN3O-2
• Molecular Weight: 940.24 g/mol
• Exact Mass: 940.38
• IUPAC Name: 4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium;8-[4-methyl-5-(2-methylpropyl)-2-pyridinyl]-2-[4-phenyl-2,6-di(propan-2-yl)phenyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide
• SMILES: Cc1c[c-]c(-c2cc(C)c(C)cn2)cc1.Cc1cc(-c2[c-]ccc3c2oc2nc(-c4c(C(C)C)cc(-c5ccccc5)cc4C(C)C)ccc23)ncc1CC(C)C.[Ir]
• InChI: InChI=1S/C39H39N2O.C14H14N.Ir/c1-23(2)18-29-22-40-36(19-26(29)7)32-15-11-14-30-31-16-17-35(41-39(31)42-38(30)32)37-33(24(3)4)20-28(21-34(37)25(5)6)27-12-9-8-10-13-27;1-10-4-6-13(7-5-10)14-8-11(2)12(3)9-15-14;/h8-14,16-17,19-25H,18H2,1-7H3;4-6,8-9H,1-3H3;/q2*-1
• InChIKey: HHGPIDBSBOEJJR-UHFFFAOYSA-N
• XLogP: 14.40
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	940.24
LogP ≤ 5	14.40
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 4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium;8-[4-methyl-5-(2-methylpropyl)-2-pyridinyl]-2-[4-phenyl-2,6-di(propan-2-yl)phenyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide?

The IUPAC name of 4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium;8-[4-methyl-5-(2-methylpropyl)-2-pyridinyl]-2-[4-phenyl-2,6-di(propan-2-yl)phenyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide (CID 168827721) is 4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium;8-[4-methyl-5-(2-methylpropyl)-2-pyridinyl]-2-[4-phenyl-2,6-di(propan-2-yl)phenyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide.

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

The canonical SMILES for 4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium;8-[4-methyl-5-(2-methylpropyl)-2-pyridinyl]-2-[4-phenyl-2,6-di(propan-2-yl)phenyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide is Cc1c[c-]c(-c2cc(C)c(C)cn2)cc1.Cc1cc(-c2[c-]ccc3c2oc2nc(-c4c(C(C)C)cc(-c5ccccc5)cc4C(C)C)ccc23)ncc1CC(C)C.[Ir].

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

The InChIKey is HHGPIDBSBOEJJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39N2O.C14H14N.Ir/c1-23(2)18-29-22-40-36(19-26(29)7)32-15-11-14-30-31-16-17-35(41-39(31)42-38(30)32)37-33(24(3)4)20-28(21-34(37)25(5)6)27-12-9-8-10-13-27;1-10-4-6-13(7-5-10)14-8-11(2)12(3)9-15-14;/h8-14,16-17,19-25H,18H2,1-7H3;4-6,8-9H,1-3H3;/q2*-1;.

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

4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium;8-[4-methyl-5-(2-methylpropyl)-2-pyridinyl]-2-[4-phenyl-2,6-di(propan-2-yl)phenyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide has a molecular weight of 940.24 g/mol, XLogP of 14.40, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium;8-[4-methyl-5-(2-methylpropyl)-2-pyridinyl]-2-[4-phenyl-2,6-di(propan-2-yl)phenyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide is sourced from PubChem (CID 168827721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).