4-benzyl-2-(4-methylbenzene-6-id-1-yl)pyridine;2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium

C36H26IrN2O-2 — CID 162707680

About 4-benzyl-2-(4-methylbenzene-6-id-1-yl)pyridine;2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium

4-benzyl-2-(4-methylbenzene-6-id-1-yl)pyridine;2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium (PubChem CID 162707680) has the molecular formula C36H26IrN2O-2 and a molecular weight of 694.83 g/mol. Its IUPAC name is 4-benzyl-2-(4-methylbenzene-6-id-1-yl)pyridine;2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium.

Molecular Properties

• Compound Name: 4-benzyl-2-(4-methylbenzene-6-id-1-yl)pyridine;2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium
• PubChem CID: 162707680
• Molecular Formula: C36H26IrN2O-2
• Molecular Weight: 694.83 g/mol
• Exact Mass: 695.17
• IUPAC Name: 4-benzyl-2-(4-methylbenzene-6-id-1-yl)pyridine;2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium
• SMILES: Cc1c[c-]c(-c2cc(Cc3ccccc3)ccn2)cc1.[Ir].[c-]1ccc2c(oc3ccccc32)c1-c1ccccn1
• InChI: InChI=1S/C19H16N.C17H10NO.Ir/c1-15-7-9-18(10-8-15)19-14-17(11-12-20-19)13-16-5-3-2-4-6-16;1-2-10-16-12(6-1)13-7-5-8-14(17(13)19-16)15-9-3-4-11-18-15;/h2-9,11-12,14H,13H2,1H3;1-7,9-11H;/q2*-1
• InChIKey: XAPPLKRYLIKTPB-UHFFFAOYSA-N
• XLogP: 8.89
• 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	8.89
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 4-benzyl-2-(4-methylbenzene-6-id-1-yl)pyridine;2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium?

The IUPAC name of 4-benzyl-2-(4-methylbenzene-6-id-1-yl)pyridine;2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium (CID 162707680) is 4-benzyl-2-(4-methylbenzene-6-id-1-yl)pyridine;2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium.

What is the SMILES notation for 4-benzyl-2-(4-methylbenzene-6-id-1-yl)pyridine;2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium?

The canonical SMILES for 4-benzyl-2-(4-methylbenzene-6-id-1-yl)pyridine;2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium is Cc1c[c-]c(-c2cc(Cc3ccccc3)ccn2)cc1.[Ir].[c-]1ccc2c(oc3ccccc32)c1-c1ccccn1.

What is the InChIKey of 4-benzyl-2-(4-methylbenzene-6-id-1-yl)pyridine;2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium?

The InChIKey is XAPPLKRYLIKTPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N.C17H10NO.Ir/c1-15-7-9-18(10-8-15)19-14-17(11-12-20-19)13-16-5-3-2-4-6-16;1-2-10-16-12(6-1)13-7-5-8-14(17(13)19-16)15-9-3-4-11-18-15;/h2-9,11-12,14H,13H2,1H3;1-7,9-11H;/q2*-1;.

What are the key properties of 4-benzyl-2-(4-methylbenzene-6-id-1-yl)pyridine;2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium?

4-benzyl-2-(4-methylbenzene-6-id-1-yl)pyridine;2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium has a molecular weight of 694.83 g/mol, XLogP of 8.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-benzyl-2-(4-methylbenzene-6-id-1-yl)pyridine;2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium is sourced from PubChem (CID 162707680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).