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

C49H45IrN3O-2 — CID 168827989

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

8-(5-tert-butyl-4-methyl-2-pyridinyl)-2-(2,6-dimethyl-3-phenylphenyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium (PubChem CID 168827989) has the molecular formula C49H45IrN3O-2 and a molecular weight of 884.14 g/mol. Its IUPAC name is 8-(5-tert-butyl-4-methyl-2-pyridinyl)-2-(2,6-dimethyl-3-phenylphenyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium.

Molecular Properties

• Compound Name: 8-(5-tert-butyl-4-methyl-2-pyridinyl)-2-(2,6-dimethyl-3-phenylphenyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium
• PubChem CID: 168827989
• Molecular Formula: C49H45IrN3O-2
• Molecular Weight: 884.14 g/mol
• Exact Mass: 884.32
• IUPAC Name: 8-(5-tert-butyl-4-methyl-2-pyridinyl)-2-(2,6-dimethyl-3-phenylphenyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium
• SMILES: Cc1c[c-]c(-c2cc(C)c(C)cn2)cc1.Cc1cc(-c2[c-]ccc3c2oc2nc(-c4c(C)ccc(-c5ccccc5)c4C)ccc23)ncc1C(C)(C)C.[Ir]
• InChI: InChI=1S/C35H31N2O.C14H14N.Ir/c1-21-15-16-25(24-11-8-7-9-12-24)23(3)32(21)30-18-17-27-26-13-10-14-28(33(26)38-34(27)37-30)31-19-22(2)29(20-36-31)35(4,5)6;1-10-4-6-13(7-5-10)14-8-11(2)12(3)9-15-14;/h7-13,15-20H,1-6H3;4-6,8-9H,1-3H3;/q2*-1
• InChIKey: RQBLZICRHGTAPW-UHFFFAOYSA-N
• XLogP: 12.87
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	884.14
LogP ≤ 5	12.87
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 8-(5-tert-butyl-4-methyl-2-pyridinyl)-2-(2,6-dimethyl-3-phenylphenyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium?

The IUPAC name of 8-(5-tert-butyl-4-methyl-2-pyridinyl)-2-(2,6-dimethyl-3-phenylphenyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium (CID 168827989) is 8-(5-tert-butyl-4-methyl-2-pyridinyl)-2-(2,6-dimethyl-3-phenylphenyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium.

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

The canonical SMILES for 8-(5-tert-butyl-4-methyl-2-pyridinyl)-2-(2,6-dimethyl-3-phenylphenyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium is Cc1c[c-]c(-c2cc(C)c(C)cn2)cc1.Cc1cc(-c2[c-]ccc3c2oc2nc(-c4c(C)ccc(-c5ccccc5)c4C)ccc23)ncc1C(C)(C)C.[Ir].

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

The InChIKey is RQBLZICRHGTAPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31N2O.C14H14N.Ir/c1-21-15-16-25(24-11-8-7-9-12-24)23(3)32(21)30-18-17-27-26-13-10-14-28(33(26)38-34(27)37-30)31-19-22(2)29(20-36-31)35(4,5)6;1-10-4-6-13(7-5-10)14-8-11(2)12(3)9-15-14;/h7-13,15-20H,1-6H3;4-6,8-9H,1-3H3;/q2*-1;.

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

8-(5-tert-butyl-4-methyl-2-pyridinyl)-2-(2,6-dimethyl-3-phenylphenyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium has a molecular weight of 884.14 g/mol, XLogP of 12.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(5-tert-butyl-4-methyl-2-pyridinyl)-2-(2,6-dimethyl-3-phenylphenyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium is sourced from PubChem (CID 168827989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).