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

C21H13F5IrN4O-2 — CID 20807370

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

2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine (PubChem CID 20807370) has the molecular formula C21H13F5IrN4O-2 and a molecular weight of 624.57 g/mol. Its IUPAC name is 2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine.

Molecular Properties

• Compound Name: 2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
• PubChem CID: 20807370
• Molecular Formula: C21H13F5IrN4O-2
• Molecular Weight: 624.57 g/mol
• Exact Mass: 625.06
• IUPAC Name: 2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
• SMILES: COc1ccnc(-c2[c-]cc(F)cc2F)c1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[Ir]
• InChI: InChI=1S/C12H8F2NO.C9H5F3N3.Ir/c1-16-9-4-5-15-12(7-9)10-3-2-8(13)6-11(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: MEWCKANUFYGTGY-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 62.00 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.57
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-methoxypyridine;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?

The IUPAC name of 2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine (CID 20807370) is 2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;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-methoxypyridine;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?

The canonical SMILES for 2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine is COc1ccnc(-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-methoxypyridine;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?

The InChIKey is MEWCKANUFYGTGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F2NO.C9H5F3N3.Ir/c1-16-9-4-5-15-12(7-9)10-3-2-8(13)6-11(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-methoxypyridine;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?

2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine has a molecular weight of 624.57 g/mol, XLogP of 4.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine is sourced from PubChem (CID 20807370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).