2-(2,4-dimethyl-5-pyridin-2-ylbenzene-6-id-1-yl)pyridine;iridium(3+);1-(6-phenyl-2-pyridinyl)carbazol-9-ide

C41H29IrN4 — CID 171438774

About 2-(2,4-dimethyl-5-pyridin-2-ylbenzene-6-id-1-yl)pyridine;iridium(3+);1-(6-phenyl-2-pyridinyl)carbazol-9-ide

2-(2,4-dimethyl-5-pyridin-2-ylbenzene-6-id-1-yl)pyridine;iridium(3+);1-(6-phenyl-2-pyridinyl)carbazol-9-ide (PubChem CID 171438774) has the molecular formula C41H29IrN4 and a molecular weight of 769.93 g/mol. Its IUPAC name is 2-(2,4-dimethyl-5-pyridin-2-ylbenzene-6-id-1-yl)pyridine;iridium(3+);1-(6-phenyl-2-pyridinyl)carbazol-9-ide.

Molecular Properties

• Compound Name: 2-(2,4-dimethyl-5-pyridin-2-ylbenzene-6-id-1-yl)pyridine;iridium(3+);1-(6-phenyl-2-pyridinyl)carbazol-9-ide
• PubChem CID: 171438774
• Molecular Formula: C41H29IrN4
• Molecular Weight: 769.93 g/mol
• Exact Mass: 770.20
• IUPAC Name: 2-(2,4-dimethyl-5-pyridin-2-ylbenzene-6-id-1-yl)pyridine;iridium(3+);1-(6-phenyl-2-pyridinyl)carbazol-9-ide
• SMILES: Cc1cc(C)c(-c2ccccn2)[c-]c1-c1ccccn1.[Ir+3].[c-]1ccccc1-c1cccc(-c2cccc3c2[n-]c2ccccc23)n1
• InChI: InChI=1S/C23H14N2.C18H15N2.Ir/c1-2-8-16(9-3-1)20-14-7-15-22(24-20)19-12-6-11-18-17-10-4-5-13-21(17)25-23(18)19;1-13-11-14(2)16(18-8-4-6-10-20-18)12-15(13)17-7-3-5-9-19-17;/h1-8,10-15H;3-11H,1-2H3;/q-2;-1;+3
• InChIKey: PRGOIRWPBIZDSU-UHFFFAOYSA-N
• XLogP: 9.70
• TPSA: 52.77 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.93
LogP ≤ 5	9.70
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-(2,4-dimethyl-5-pyridin-2-ylbenzene-6-id-1-yl)pyridine;iridium(3+);1-(6-phenyl-2-pyridinyl)carbazol-9-ide?

The IUPAC name of 2-(2,4-dimethyl-5-pyridin-2-ylbenzene-6-id-1-yl)pyridine;iridium(3+);1-(6-phenyl-2-pyridinyl)carbazol-9-ide (CID 171438774) is 2-(2,4-dimethyl-5-pyridin-2-ylbenzene-6-id-1-yl)pyridine;iridium(3+);1-(6-phenyl-2-pyridinyl)carbazol-9-ide.

What is the SMILES notation for 2-(2,4-dimethyl-5-pyridin-2-ylbenzene-6-id-1-yl)pyridine;iridium(3+);1-(6-phenyl-2-pyridinyl)carbazol-9-ide?

The canonical SMILES for 2-(2,4-dimethyl-5-pyridin-2-ylbenzene-6-id-1-yl)pyridine;iridium(3+);1-(6-phenyl-2-pyridinyl)carbazol-9-ide is Cc1cc(C)c(-c2ccccn2)[c-]c1-c1ccccn1.[Ir+3].[c-]1ccccc1-c1cccc(-c2cccc3c2[n-]c2ccccc23)n1.

What is the InChIKey of 2-(2,4-dimethyl-5-pyridin-2-ylbenzene-6-id-1-yl)pyridine;iridium(3+);1-(6-phenyl-2-pyridinyl)carbazol-9-ide?

The InChIKey is PRGOIRWPBIZDSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14N2.C18H15N2.Ir/c1-2-8-16(9-3-1)20-14-7-15-22(24-20)19-12-6-11-18-17-10-4-5-13-21(17)25-23(18)19;1-13-11-14(2)16(18-8-4-6-10-20-18)12-15(13)17-7-3-5-9-19-17;/h1-8,10-15H;3-11H,1-2H3;/q-2;-1;+3.

What are the key properties of 2-(2,4-dimethyl-5-pyridin-2-ylbenzene-6-id-1-yl)pyridine;iridium(3+);1-(6-phenyl-2-pyridinyl)carbazol-9-ide?

2-(2,4-dimethyl-5-pyridin-2-ylbenzene-6-id-1-yl)pyridine;iridium(3+);1-(6-phenyl-2-pyridinyl)carbazol-9-ide has a molecular weight of 769.93 g/mol, XLogP of 9.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-dimethyl-5-pyridin-2-ylbenzene-6-id-1-yl)pyridine;iridium(3+);1-(6-phenyl-2-pyridinyl)carbazol-9-ide is sourced from PubChem (CID 171438774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).