bis(acetonitrile);iridium(3+);bis(4-(4-methylphenyl)-2,6-dipyridin-2-ylpyridine);trihexafluorophosphate

C48H40F18IrN8P3 — CID 139060868

About bis(acetonitrile);iridium(3+);bis(4-(4-methylphenyl)-2,6-dipyridin-2-ylpyridine);trihexafluorophosphate

bis(acetonitrile);iridium(3+);bis(4-(4-methylphenyl)-2,6-dipyridin-2-ylpyridine);trihexafluorophosphate (PubChem CID 139060868) has the molecular formula C48H40F18IrN8P3 and a molecular weight of 1356.01 g/mol. Its IUPAC name is bis(acetonitrile);iridium(3+);bis(4-(4-methylphenyl)-2,6-dipyridin-2-ylpyridine);trihexafluorophosphate.

Molecular Properties

• Compound Name: bis(acetonitrile);iridium(3+);bis(4-(4-methylphenyl)-2,6-dipyridin-2-ylpyridine);trihexafluorophosphate
• PubChem CID: 139060868
• Molecular Formula: C48H40F18IrN8P3
• Molecular Weight: 1356.01 g/mol
• Exact Mass: 1356.19
• IUPAC Name: bis(acetonitrile);iridium(3+);bis(4-(4-methylphenyl)-2,6-dipyridin-2-ylpyridine);trihexafluorophosphate
• SMILES: CC#N.CC#N.Cc1ccc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)cc1.Cc1ccc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)cc1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.[Ir+3]
• InChI: InChI=1S/2C22H17N3.2C2H3N.3F6P.Ir/c2*1-16-8-10-17(11-9-16)18-14-21(19-6-2-4-12-23-19)25-22(15-18)20-7-3-5-13-24-20;2*1-2-3;3*1-7(2,3,4,5)6;/h2*2-15H,1H3;2*1H3;;;;/q;;;;3*-1;+3
• InChIKey: DBPVPTQSKXAFLP-UHFFFAOYSA-N
• XLogP: 21.57
• TPSA: 124.92 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1356.01
LogP ≤ 5	21.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(acetonitrile);iridium(3+);bis(4-(4-methylphenyl)-2,6-dipyridin-2-ylpyridine);trihexafluorophosphate?

The IUPAC name of bis(acetonitrile);iridium(3+);bis(4-(4-methylphenyl)-2,6-dipyridin-2-ylpyridine);trihexafluorophosphate (CID 139060868) is bis(acetonitrile);iridium(3+);bis(4-(4-methylphenyl)-2,6-dipyridin-2-ylpyridine);trihexafluorophosphate.

What is the SMILES notation for bis(acetonitrile);iridium(3+);bis(4-(4-methylphenyl)-2,6-dipyridin-2-ylpyridine);trihexafluorophosphate?

The canonical SMILES for bis(acetonitrile);iridium(3+);bis(4-(4-methylphenyl)-2,6-dipyridin-2-ylpyridine);trihexafluorophosphate is CC#N.CC#N.Cc1ccc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)cc1.Cc1ccc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)cc1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.[Ir+3].

What is the InChIKey of bis(acetonitrile);iridium(3+);bis(4-(4-methylphenyl)-2,6-dipyridin-2-ylpyridine);trihexafluorophosphate?

The InChIKey is DBPVPTQSKXAFLP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H17N3.2C2H3N.3F6P.Ir/c2*1-16-8-10-17(11-9-16)18-14-21(19-6-2-4-12-23-19)25-22(15-18)20-7-3-5-13-24-20;2*1-2-3;3*1-7(2,3,4,5)6;/h2*2-15H,1H3;2*1H3;;;;/q;;;;3*-1;+3.

What are the key properties of bis(acetonitrile);iridium(3+);bis(4-(4-methylphenyl)-2,6-dipyridin-2-ylpyridine);trihexafluorophosphate?

bis(acetonitrile);iridium(3+);bis(4-(4-methylphenyl)-2,6-dipyridin-2-ylpyridine);trihexafluorophosphate has a molecular weight of 1356.01 g/mol, XLogP of 21.57, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for bis(acetonitrile);iridium(3+);bis(4-(4-methylphenyl)-2,6-dipyridin-2-ylpyridine);trihexafluorophosphate is sourced from PubChem (CID 139060868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).