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

C21H13F5IrN4-2 — CID 20625479

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

2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine (PubChem CID 20625479) has the molecular formula C21H13F5IrN4-2 and a molecular weight of 608.57 g/mol. Its IUPAC name is 2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine.

Molecular Properties

• Compound Name: 2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
• PubChem CID: 20625479
• Molecular Formula: C21H13F5IrN4-2
• Molecular Weight: 608.57 g/mol
• Exact Mass: 609.07
• IUPAC Name: 2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
• SMILES: Cc1ccnc(-c2[c-]cc(F)cc2F)c1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[Ir]
• InChI: InChI=1S/C12H8F2N.C9H5F3N3.Ir/c1-8-4-5-15-12(6-8)10-3-2-9(13)7-11(10)14;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;/h2,4-7H,1H3;1-5H;/q2*-1
• InChIKey: INVOSMSFQOHBTA-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 52.77 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.57
LogP ≤ 5	5.25
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-difluorobenzene-6-id-1-yl)-4-methylpyridine;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?

The IUPAC name of 2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine (CID 20625479) is 2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine.

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

The canonical SMILES for 2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine is Cc1ccnc(-c2[c-]cc(F)cc2F)c1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[Ir].

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

The InChIKey is INVOSMSFQOHBTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F2N.C9H5F3N3.Ir/c1-8-4-5-15-12(6-8)10-3-2-9(13)7-11(10)14;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;/h2,4-7H,1H3;1-5H;/q2*-1;.

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

2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine has a molecular weight of 608.57 g/mol, XLogP of 5.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine is sourced from PubChem (CID 20625479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).