bis(2-(4-fluorobenzene-6-id-1-yl)-5-methylpyridine);iridium(3+);2-pyridin-2-ylpyridine;hexafluorophosphate

C34H26F8IrN4P — CID 163409812

About bis(2-(4-fluorobenzene-6-id-1-yl)-5-methylpyridine);iridium(3+);2-pyridin-2-ylpyridine;hexafluorophosphate

bis(2-(4-fluorobenzene-6-id-1-yl)-5-methylpyridine);iridium(3+);2-pyridin-2-ylpyridine;hexafluorophosphate (PubChem CID 163409812) has the molecular formula C34H26F8IrN4P and a molecular weight of 865.78 g/mol. Its IUPAC name is bis(2-(4-fluorobenzene-6-id-1-yl)-5-methylpyridine);iridium(3+);2-pyridin-2-ylpyridine;hexafluorophosphate.

Molecular Properties

• Compound Name: bis(2-(4-fluorobenzene-6-id-1-yl)-5-methylpyridine);iridium(3+);2-pyridin-2-ylpyridine;hexafluorophosphate
• PubChem CID: 163409812
• Molecular Formula: C34H26F8IrN4P
• Molecular Weight: 865.78 g/mol
• Exact Mass: 866.14
• IUPAC Name: bis(2-(4-fluorobenzene-6-id-1-yl)-5-methylpyridine);iridium(3+);2-pyridin-2-ylpyridine;hexafluorophosphate
• SMILES: Cc1ccc(-c2[c-]cc(F)cc2)nc1.Cc1ccc(-c2[c-]cc(F)cc2)nc1.F[P-](F)(F)(F)(F)F.[Ir+3].c1ccc(-c2ccccn2)nc1
• InChI: InChI=1S/2C12H9FN.C10H8N2.F6P.Ir/c2*1-9-2-7-12(14-8-9)10-3-5-11(13)6-4-10;1-3-7-11-9(5-1)10-6-2-4-8-12-10;1-7(2,3,4,5)6;/h2*2-3,5-8H,1H3;1-8H;;/q2*-1;;-1;+3
• InChIKey: FRXNGJIEFWXINI-UHFFFAOYSA-N
• XLogP: 11.52
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	865.78
LogP ≤ 5	11.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(2-(4-fluorobenzene-6-id-1-yl)-5-methylpyridine);iridium(3+);2-pyridin-2-ylpyridine;hexafluorophosphate?

The IUPAC name of bis(2-(4-fluorobenzene-6-id-1-yl)-5-methylpyridine);iridium(3+);2-pyridin-2-ylpyridine;hexafluorophosphate (CID 163409812) is bis(2-(4-fluorobenzene-6-id-1-yl)-5-methylpyridine);iridium(3+);2-pyridin-2-ylpyridine;hexafluorophosphate.

What is the SMILES notation for bis(2-(4-fluorobenzene-6-id-1-yl)-5-methylpyridine);iridium(3+);2-pyridin-2-ylpyridine;hexafluorophosphate?

The canonical SMILES for bis(2-(4-fluorobenzene-6-id-1-yl)-5-methylpyridine);iridium(3+);2-pyridin-2-ylpyridine;hexafluorophosphate is Cc1ccc(-c2[c-]cc(F)cc2)nc1.Cc1ccc(-c2[c-]cc(F)cc2)nc1.F[P-](F)(F)(F)(F)F.[Ir+3].c1ccc(-c2ccccn2)nc1.

What is the InChIKey of bis(2-(4-fluorobenzene-6-id-1-yl)-5-methylpyridine);iridium(3+);2-pyridin-2-ylpyridine;hexafluorophosphate?

The InChIKey is FRXNGJIEFWXINI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H9FN.C10H8N2.F6P.Ir/c2*1-9-2-7-12(14-8-9)10-3-5-11(13)6-4-10;1-3-7-11-9(5-1)10-6-2-4-8-12-10;1-7(2,3,4,5)6;/h2*2-3,5-8H,1H3;1-8H;;/q2*-1;;-1;+3.

What are the key properties of bis(2-(4-fluorobenzene-6-id-1-yl)-5-methylpyridine);iridium(3+);2-pyridin-2-ylpyridine;hexafluorophosphate?

bis(2-(4-fluorobenzene-6-id-1-yl)-5-methylpyridine);iridium(3+);2-pyridin-2-ylpyridine;hexafluorophosphate has a molecular weight of 865.78 g/mol, XLogP of 11.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-(4-fluorobenzene-6-id-1-yl)-5-methylpyridine);iridium(3+);2-pyridin-2-ylpyridine;hexafluorophosphate is sourced from PubChem (CID 163409812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).