2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium(3+);2-(5-methylpyrazol-2-id-3-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine

C29H19F5IrN7 — CID 59757584

About 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium(3+);2-(5-methylpyrazol-2-id-3-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine

2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium(3+);2-(5-methylpyrazol-2-id-3-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine (PubChem CID 59757584) has the molecular formula C29H19F5IrN7 and a molecular weight of 752.73 g/mol. Its IUPAC name is 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium(3+);2-(5-methylpyrazol-2-id-3-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine.

Molecular Properties

• Compound Name: 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium(3+);2-(5-methylpyrazol-2-id-3-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
• PubChem CID: 59757584
• Molecular Formula: C29H19F5IrN7
• Molecular Weight: 752.73 g/mol
• Exact Mass: 753.13
• IUPAC Name: 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium(3+);2-(5-methylpyrazol-2-id-3-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
• SMILES: Cc1cc(-c2ccccn2)[n-]n1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.Fc1c[c-]c(-c2ccccn2)c(F)c1.[Ir+3]
• InChI: InChI=1S/C11H6F2N.C9H5F3N3.C9H8N3.Ir/c12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;1-7-6-9(12-11-7)8-4-2-3-5-10-8;/h1-4,6-7H;1-5H;2-6H,1H3;/q3*-1;+3
• InChIKey: XQKODNZKQJLSGI-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 92.65 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.73
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-difluorobenzene-6-id-1-yl)pyridine;iridium(3+);2-(5-methylpyrazol-2-id-3-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?

The IUPAC name of 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium(3+);2-(5-methylpyrazol-2-id-3-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine (CID 59757584) is 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium(3+);2-(5-methylpyrazol-2-id-3-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine.

What is the SMILES notation for 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium(3+);2-(5-methylpyrazol-2-id-3-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?

The canonical SMILES for 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium(3+);2-(5-methylpyrazol-2-id-3-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine is Cc1cc(-c2ccccn2)[n-]n1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.Fc1c[c-]c(-c2ccccn2)c(F)c1.[Ir+3].

What is the InChIKey of 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium(3+);2-(5-methylpyrazol-2-id-3-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?

The InChIKey is XQKODNZKQJLSGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F2N.C9H5F3N3.C9H8N3.Ir/c12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;1-7-6-9(12-11-7)8-4-2-3-5-10-8;/h1-4,6-7H;1-5H;2-6H,1H3;/q3*-1;+3.

What are the key properties of 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium(3+);2-(5-methylpyrazol-2-id-3-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?

2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium(3+);2-(5-methylpyrazol-2-id-3-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine has a molecular weight of 752.73 g/mol, XLogP of 6.35, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium(3+);2-(5-methylpyrazol-2-id-3-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine is sourced from PubChem (CID 59757584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).