4-tert-butyl-2-(3H-dibenzofuran-3-id-4-yl)pyridine;4,5-dimethyl-2-phenylpyridine;iridium

C34H30IrN2O-2 — CID 176851564

About 4-tert-butyl-2-(3H-dibenzofuran-3-id-4-yl)pyridine;4,5-dimethyl-2-phenylpyridine;iridium

4-tert-butyl-2-(3H-dibenzofuran-3-id-4-yl)pyridine;4,5-dimethyl-2-phenylpyridine;iridium (PubChem CID 176851564) has the molecular formula C34H30IrN2O-2 and a molecular weight of 674.84 g/mol. Its IUPAC name is 4-tert-butyl-2-(3H-dibenzofuran-3-id-4-yl)pyridine;4,5-dimethyl-2-phenylpyridine;iridium.

Molecular Properties

• Compound Name: 4-tert-butyl-2-(3H-dibenzofuran-3-id-4-yl)pyridine;4,5-dimethyl-2-phenylpyridine;iridium
• PubChem CID: 176851564
• Molecular Formula: C34H30IrN2O-2
• Molecular Weight: 674.84 g/mol
• Exact Mass: 675.20
• IUPAC Name: 4-tert-butyl-2-(3H-dibenzofuran-3-id-4-yl)pyridine;4,5-dimethyl-2-phenylpyridine;iridium
• SMILES: CC(C)(C)c1ccnc(-c2[c-]ccc3c2oc2ccccc23)c1.Cc1cnc(-c2[c-]cccc2)cc1C.[Ir]
• InChI: InChI=1S/C21H18NO.C13H12N.Ir/c1-21(2,3)14-11-12-22-18(13-14)17-9-6-8-16-15-7-4-5-10-19(15)23-20(16)17;1-10-8-13(14-9-11(10)2)12-6-4-3-5-7-12;/h4-8,10-13H,1-3H3;3-6,8-9H,1-2H3;/q2*-1
• InChIKey: XCLUKVLNIXXAPM-UHFFFAOYSA-N
• XLogP: 8.91
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.84
LogP ≤ 5	8.91
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-(3H-dibenzofuran-3-id-4-yl)pyridine;4,5-dimethyl-2-phenylpyridine;iridium?

The IUPAC name of 4-tert-butyl-2-(3H-dibenzofuran-3-id-4-yl)pyridine;4,5-dimethyl-2-phenylpyridine;iridium (CID 176851564) is 4-tert-butyl-2-(3H-dibenzofuran-3-id-4-yl)pyridine;4,5-dimethyl-2-phenylpyridine;iridium.

What is the SMILES notation for 4-tert-butyl-2-(3H-dibenzofuran-3-id-4-yl)pyridine;4,5-dimethyl-2-phenylpyridine;iridium?

The canonical SMILES for 4-tert-butyl-2-(3H-dibenzofuran-3-id-4-yl)pyridine;4,5-dimethyl-2-phenylpyridine;iridium is CC(C)(C)c1ccnc(-c2[c-]ccc3c2oc2ccccc23)c1.Cc1cnc(-c2[c-]cccc2)cc1C.[Ir].

What is the InChIKey of 4-tert-butyl-2-(3H-dibenzofuran-3-id-4-yl)pyridine;4,5-dimethyl-2-phenylpyridine;iridium?

The InChIKey is XCLUKVLNIXXAPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18NO.C13H12N.Ir/c1-21(2,3)14-11-12-22-18(13-14)17-9-6-8-16-15-7-4-5-10-19(15)23-20(16)17;1-10-8-13(14-9-11(10)2)12-6-4-3-5-7-12;/h4-8,10-13H,1-3H3;3-6,8-9H,1-2H3;/q2*-1;.

What are the key properties of 4-tert-butyl-2-(3H-dibenzofuran-3-id-4-yl)pyridine;4,5-dimethyl-2-phenylpyridine;iridium?

4-tert-butyl-2-(3H-dibenzofuran-3-id-4-yl)pyridine;4,5-dimethyl-2-phenylpyridine;iridium has a molecular weight of 674.84 g/mol, XLogP of 8.91, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-2-(3H-dibenzofuran-3-id-4-yl)pyridine;4,5-dimethyl-2-phenylpyridine;iridium is sourced from PubChem (CID 176851564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).