iridium;5-methyl-2-[2,3,4-tris(fluoromethyl)benzene-6-id-1-yl]pyridine;4-phenyl-2-phenylpyridine

C32H25F3IrN2-2 — CID 168823026

About iridium;5-methyl-2-[2,3,4-tris(fluoromethyl)benzene-6-id-1-yl]pyridine;4-phenyl-2-phenylpyridine

iridium;5-methyl-2-[2,3,4-tris(fluoromethyl)benzene-6-id-1-yl]pyridine;4-phenyl-2-phenylpyridine (PubChem CID 168823026) has the molecular formula C32H25F3IrN2-2 and a molecular weight of 686.78 g/mol. Its IUPAC name is iridium;5-methyl-2-[2,3,4-tris(fluoromethyl)benzene-6-id-1-yl]pyridine;4-phenyl-2-phenylpyridine.

Molecular Properties

• Compound Name: iridium;5-methyl-2-[2,3,4-tris(fluoromethyl)benzene-6-id-1-yl]pyridine;4-phenyl-2-phenylpyridine
• PubChem CID: 168823026
• Molecular Formula: C32H25F3IrN2-2
• Molecular Weight: 686.78 g/mol
• Exact Mass: 687.16
• IUPAC Name: iridium;5-methyl-2-[2,3,4-tris(fluoromethyl)benzene-6-id-1-yl]pyridine;4-phenyl-2-phenylpyridine
• SMILES: Cc1ccc(-c2[c-]cc(CF)c(CF)c2CF)nc1.[Ir].[c-]1ccccc1-c1cc(-c2ccccc2)ccn1
• InChI: InChI=1S/C17H12N.C15H13F3N.Ir/c1-3-7-14(8-4-1)16-11-12-18-17(13-16)15-9-5-2-6-10-15;1-10-2-5-15(19-9-10)12-4-3-11(6-16)13(7-17)14(12)8-18;/h1-9,11-13H;2-3,5,9H,6-8H2,1H3;/q2*-1
• InChIKey: QKSDESVGBRXYEC-UHFFFAOYSA-N
• XLogP: 8.48
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.78
LogP ≤ 5	8.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of iridium;5-methyl-2-[2,3,4-tris(fluoromethyl)benzene-6-id-1-yl]pyridine;4-phenyl-2-phenylpyridine?

The IUPAC name of iridium;5-methyl-2-[2,3,4-tris(fluoromethyl)benzene-6-id-1-yl]pyridine;4-phenyl-2-phenylpyridine (CID 168823026) is iridium;5-methyl-2-[2,3,4-tris(fluoromethyl)benzene-6-id-1-yl]pyridine;4-phenyl-2-phenylpyridine.

What is the SMILES notation for iridium;5-methyl-2-[2,3,4-tris(fluoromethyl)benzene-6-id-1-yl]pyridine;4-phenyl-2-phenylpyridine?

The canonical SMILES for iridium;5-methyl-2-[2,3,4-tris(fluoromethyl)benzene-6-id-1-yl]pyridine;4-phenyl-2-phenylpyridine is Cc1ccc(-c2[c-]cc(CF)c(CF)c2CF)nc1.[Ir].[c-]1ccccc1-c1cc(-c2ccccc2)ccn1.

What is the InChIKey of iridium;5-methyl-2-[2,3,4-tris(fluoromethyl)benzene-6-id-1-yl]pyridine;4-phenyl-2-phenylpyridine?

The InChIKey is QKSDESVGBRXYEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N.C15H13F3N.Ir/c1-3-7-14(8-4-1)16-11-12-18-17(13-16)15-9-5-2-6-10-15;1-10-2-5-15(19-9-10)12-4-3-11(6-16)13(7-17)14(12)8-18;/h1-9,11-13H;2-3,5,9H,6-8H2,1H3;/q2*-1;.

What are the key properties of iridium;5-methyl-2-[2,3,4-tris(fluoromethyl)benzene-6-id-1-yl]pyridine;4-phenyl-2-phenylpyridine?

iridium;5-methyl-2-[2,3,4-tris(fluoromethyl)benzene-6-id-1-yl]pyridine;4-phenyl-2-phenylpyridine has a molecular weight of 686.78 g/mol, XLogP of 8.48, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for iridium;5-methyl-2-[2,3,4-tris(fluoromethyl)benzene-6-id-1-yl]pyridine;4-phenyl-2-phenylpyridine is sourced from PubChem (CID 168823026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).