2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium;2-[3-(1-phenylethyl)benzene-6-id-1-yl]pyridine

C36H26IrN2O-2 — CID 162708197

About 2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium;2-[3-(1-phenylethyl)benzene-6-id-1-yl]pyridine

2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium;2-[3-(1-phenylethyl)benzene-6-id-1-yl]pyridine (PubChem CID 162708197) has the molecular formula C36H26IrN2O-2 and a molecular weight of 694.83 g/mol. Its IUPAC name is 2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium;2-[3-(1-phenylethyl)benzene-6-id-1-yl]pyridine.

Molecular Properties

• Compound Name: 2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium;2-[3-(1-phenylethyl)benzene-6-id-1-yl]pyridine
• PubChem CID: 162708197
• Molecular Formula: C36H26IrN2O-2
• Molecular Weight: 694.83 g/mol
• Exact Mass: 695.17
• IUPAC Name: 2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium;2-[3-(1-phenylethyl)benzene-6-id-1-yl]pyridine
• SMILES: CC(c1ccccc1)c1cc[c-]c(-c2ccccn2)c1.[Ir].[c-]1ccc2c(oc3ccccc32)c1-c1ccccn1
• InChI: InChI=1S/C19H16N.C17H10NO.Ir/c1-15(16-8-3-2-4-9-16)17-10-7-11-18(14-17)19-12-5-6-13-20-19;1-2-10-16-12(6-1)13-7-5-8-14(17(13)19-16)15-9-3-4-11-18-15;/h2-10,12-15H,1H3;1-7,9-11H;/q2*-1
• InChIKey: CPIOJXYRUNTGOG-UHFFFAOYSA-N
• XLogP: 9.15
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.83
LogP ≤ 5	9.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium;2-[3-(1-phenylethyl)benzene-6-id-1-yl]pyridine?

The IUPAC name of 2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium;2-[3-(1-phenylethyl)benzene-6-id-1-yl]pyridine (CID 162708197) is 2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium;2-[3-(1-phenylethyl)benzene-6-id-1-yl]pyridine.

What is the SMILES notation for 2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium;2-[3-(1-phenylethyl)benzene-6-id-1-yl]pyridine?

The canonical SMILES for 2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium;2-[3-(1-phenylethyl)benzene-6-id-1-yl]pyridine is CC(c1ccccc1)c1cc[c-]c(-c2ccccn2)c1.[Ir].[c-]1ccc2c(oc3ccccc32)c1-c1ccccn1.

What is the InChIKey of 2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium;2-[3-(1-phenylethyl)benzene-6-id-1-yl]pyridine?

The InChIKey is CPIOJXYRUNTGOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N.C17H10NO.Ir/c1-15(16-8-3-2-4-9-16)17-10-7-11-18(14-17)19-12-5-6-13-20-19;1-2-10-16-12(6-1)13-7-5-8-14(17(13)19-16)15-9-3-4-11-18-15;/h2-10,12-15H,1H3;1-7,9-11H;/q2*-1;.

What are the key properties of 2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium;2-[3-(1-phenylethyl)benzene-6-id-1-yl]pyridine?

2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium;2-[3-(1-phenylethyl)benzene-6-id-1-yl]pyridine has a molecular weight of 694.83 g/mol, XLogP of 9.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium;2-[3-(1-phenylethyl)benzene-6-id-1-yl]pyridine is sourced from PubChem (CID 162708197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).