4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium

C38H30IrN2O-2 — CID 167425271

About 4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium

4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium (PubChem CID 167425271) has the molecular formula C38H30IrN2O-2 and a molecular weight of 722.89 g/mol. Its IUPAC name is 4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium.

Molecular Properties

• Compound Name: 4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium
• PubChem CID: 167425271
• Molecular Formula: C38H30IrN2O-2
• Molecular Weight: 722.89 g/mol
• Exact Mass: 723.20
• IUPAC Name: 4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium
• SMILES: CC(C)(C)c1ccnc(-c2[c-]ccc(-c3ccccc3)c2)c1.[Ir].[c-]1ccc2c(oc3ccccc32)c1-c1ccccn1
• InChI: InChI=1S/C21H20N.C17H10NO.Ir/c1-21(2,3)19-12-13-22-20(15-19)18-11-7-10-17(14-18)16-8-5-4-6-9-16;1-2-10-16-12(6-1)13-7-5-8-14(17(13)19-16)15-9-3-4-11-18-15;/h4-10,12-15H,1-3H3;1-7,9-11H;/q2*-1
• InChIKey: HPGKDPTYPUSUDH-UHFFFAOYSA-N
• XLogP: 9.96
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.89
LogP ≤ 5	9.96
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-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium?

The IUPAC name of 4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium (CID 167425271) is 4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium.

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

The canonical SMILES for 4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium is CC(C)(C)c1ccnc(-c2[c-]ccc(-c3ccccc3)c2)c1.[Ir].[c-]1ccc2c(oc3ccccc32)c1-c1ccccn1.

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

The InChIKey is HPGKDPTYPUSUDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N.C17H10NO.Ir/c1-21(2,3)19-12-13-22-20(15-19)18-11-7-10-17(14-18)16-8-5-4-6-9-16;1-2-10-16-12(6-1)13-7-5-8-14(17(13)19-16)15-9-3-4-11-18-15;/h4-10,12-15H,1-3H3;1-7,9-11H;/q2*-1;.

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

4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium has a molecular weight of 722.89 g/mol, XLogP of 9.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium is sourced from PubChem (CID 167425271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).