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

C48H37IrN3O-2 — CID 176779006

About 4,5-dimethyl-2-(4-methyl-3-phenylbenzene-6-id-1-yl)pyridine;iridium;2-methyl-8-[4-(3-methylnaphthalen-2-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-(3-methylnaphthalen-2-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide (PubChem CID 176779006) has the molecular formula C48H37IrN3O-2 and a molecular weight of 864.06 g/mol. Its IUPAC name is 4,5-dimethyl-2-(4-methyl-3-phenylbenzene-6-id-1-yl)pyridine;iridium;2-methyl-8-[4-(3-methylnaphthalen-2-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-(3-methylnaphthalen-2-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide
• PubChem CID: 176779006
• Molecular Formula: C48H37IrN3O-2
• Molecular Weight: 864.06 g/mol
• Exact Mass: 864.26
• IUPAC Name: 4,5-dimethyl-2-(4-methyl-3-phenylbenzene-6-id-1-yl)pyridine;iridium;2-methyl-8-[4-(3-methylnaphthalen-2-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide
• SMILES: Cc1ccc2c(n1)oc1c(-c3cc(-c4cc5ccccc5cc4C)ccn3)[c-]ccc12.Cc1cnc(-c2[c-]cc(C)c(-c3ccccc3)c2)cc1C.[Ir]
• InChI: InChI=1S/C28H19N2O.C20H18N.Ir/c1-17-14-19-6-3-4-7-20(19)15-25(17)21-12-13-29-26(16-21)24-9-5-8-22-23-11-10-18(2)30-28(23)31-27(22)24;1-14-9-10-18(20-11-15(2)16(3)13-21-20)12-19(14)17-7-5-4-6-8-17;/h3-8,10-16H,1-2H3;4-9,11-13H,1-3H3;/q2*-1
• InChIKey: CMLBZTAJLRSGFX-UHFFFAOYSA-N
• XLogP: 12.42
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	864.06
LogP ≤ 5	12.42
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-methyl-3-phenylbenzene-6-id-1-yl)pyridine;iridium;2-methyl-8-[4-(3-methylnaphthalen-2-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-(3-methylnaphthalen-2-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide (CID 176779006) is 4,5-dimethyl-2-(4-methyl-3-phenylbenzene-6-id-1-yl)pyridine;iridium;2-methyl-8-[4-(3-methylnaphthalen-2-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-(3-methylnaphthalen-2-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-(3-methylnaphthalen-2-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide is Cc1ccc2c(n1)oc1c(-c3cc(-c4cc5ccccc5cc4C)ccn3)[c-]ccc12.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-(3-methylnaphthalen-2-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide?

The InChIKey is CMLBZTAJLRSGFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19N2O.C20H18N.Ir/c1-17-14-19-6-3-4-7-20(19)15-25(17)21-12-13-29-26(16-21)24-9-5-8-22-23-11-10-18(2)30-28(23)31-27(22)24;1-14-9-10-18(20-11-15(2)16(3)13-21-20)12-19(14)17-7-5-4-6-8-17;/h3-8,10-16H,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-(3-methylnaphthalen-2-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-(3-methylnaphthalen-2-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide has a molecular weight of 864.06 g/mol, XLogP of 12.42, 4 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-methyl-3-phenylbenzene-6-id-1-yl)pyridine;iridium;2-methyl-8-[4-(3-methylnaphthalen-2-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide is sourced from PubChem (CID 176779006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).