8-[5-(2,4-dimethylpentan-3-yl)-4-methyl-2-pyridinyl]-2-(2,6-dimethylphenyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine

C43H41IrN3O-2 — CID 168828017

About 8-[5-(2,4-dimethylpentan-3-yl)-4-methyl-2-pyridinyl]-2-(2,6-dimethylphenyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine

8-[5-(2,4-dimethylpentan-3-yl)-4-methyl-2-pyridinyl]-2-(2,6-dimethylphenyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine (PubChem CID 168828017) has the molecular formula C43H41IrN3O-2 and a molecular weight of 808.04 g/mol. Its IUPAC name is 8-[5-(2,4-dimethylpentan-3-yl)-4-methyl-2-pyridinyl]-2-(2,6-dimethylphenyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine.

Molecular Properties

• Compound Name: 8-[5-(2,4-dimethylpentan-3-yl)-4-methyl-2-pyridinyl]-2-(2,6-dimethylphenyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine
• PubChem CID: 168828017
• Molecular Formula: C43H41IrN3O-2
• Molecular Weight: 808.04 g/mol
• Exact Mass: 808.29
• IUPAC Name: 8-[5-(2,4-dimethylpentan-3-yl)-4-methyl-2-pyridinyl]-2-(2,6-dimethylphenyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine
• SMILES: Cc1cc(-c2[c-]ccc3c2oc2nc(-c4c(C)cccc4C)ccc23)ncc1C(C(C)C)C(C)C.[Ir].[c-]1ccccc1-c1ccccn1
• InChI: InChI=1S/C32H33N2O.C11H8N.Ir/c1-18(2)29(19(3)4)26-17-33-28(16-22(26)7)25-13-9-12-23-24-14-15-27(34-32(24)35-31(23)25)30-20(5)10-8-11-21(30)6;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h8-12,14-19,29H,1-7H3;1-6,8-9H;/q2*-1
• InChIKey: DKBSKCQAUYKBQC-UHFFFAOYSA-N
• XLogP: 11.38
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	808.04
LogP ≤ 5	11.38
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-(2,4-dimethylpentan-3-yl)-4-methyl-2-pyridinyl]-2-(2,6-dimethylphenyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine?

The IUPAC name of 8-[5-(2,4-dimethylpentan-3-yl)-4-methyl-2-pyridinyl]-2-(2,6-dimethylphenyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine (CID 168828017) is 8-[5-(2,4-dimethylpentan-3-yl)-4-methyl-2-pyridinyl]-2-(2,6-dimethylphenyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine.

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

The canonical SMILES for 8-[5-(2,4-dimethylpentan-3-yl)-4-methyl-2-pyridinyl]-2-(2,6-dimethylphenyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine is Cc1cc(-c2[c-]ccc3c2oc2nc(-c4c(C)cccc4C)ccc23)ncc1C(C(C)C)C(C)C.[Ir].[c-]1ccccc1-c1ccccn1.

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

The InChIKey is DKBSKCQAUYKBQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N2O.C11H8N.Ir/c1-18(2)29(19(3)4)26-17-33-28(16-22(26)7)25-13-9-12-23-24-14-15-27(34-32(24)35-31(23)25)30-20(5)10-8-11-21(30)6;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h8-12,14-19,29H,1-7H3;1-6,8-9H;/q2*-1;.

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

8-[5-(2,4-dimethylpentan-3-yl)-4-methyl-2-pyridinyl]-2-(2,6-dimethylphenyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine has a molecular weight of 808.04 g/mol, XLogP of 11.38, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[5-(2,4-dimethylpentan-3-yl)-4-methyl-2-pyridinyl]-2-(2,6-dimethylphenyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine is sourced from PubChem (CID 168828017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).