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

C22H12F8IrN4-2 — CID 20807281

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

2-[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;iridium (PubChem CID 20807281) has the molecular formula C22H12F8IrN4-2 and a molecular weight of 676.57 g/mol. Its IUPAC name is 2-[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;iridium.

Molecular Properties

• Compound Name: 2-[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;iridium
• PubChem CID: 20807281
• Molecular Formula: C22H12F8IrN4-2
• Molecular Weight: 676.57 g/mol
• Exact Mass: 677.06
• IUPAC Name: 2-[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;iridium
• SMILES: Cc1ccnc(-c2[c-]cc(F)cc2F)c1.FC(F)(F)c1n[n-]c(-c2ccccn2)c1C(F)(F)F.[Ir]
• InChI: InChI=1S/C12H8F2N.C10H4F6N3.Ir/c1-8-4-5-15-12(6-8)10-3-2-9(13)7-11(10)14;11-9(12,13)6-7(5-3-1-2-4-17-5)18-19-8(6)10(14,15)16;/h2,4-7H,1H3;1-4H;/q2*-1
• InChIKey: WTTKWTFZUHKCGQ-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 52.77 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.57
LogP ≤ 5	6.27
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-[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;iridium?

The IUPAC name of 2-[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;iridium (CID 20807281) is 2-[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;iridium.

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

The canonical SMILES for 2-[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;iridium is Cc1ccnc(-c2[c-]cc(F)cc2F)c1.FC(F)(F)c1n[n-]c(-c2ccccn2)c1C(F)(F)F.[Ir].

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

The InChIKey is WTTKWTFZUHKCGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F2N.C10H4F6N3.Ir/c1-8-4-5-15-12(6-8)10-3-2-9(13)7-11(10)14;11-9(12,13)6-7(5-3-1-2-4-17-5)18-19-8(6)10(14,15)16;/h2,4-7H,1H3;1-4H;/q2*-1;.

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

2-[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;iridium has a molecular weight of 676.57 g/mol, XLogP of 6.27, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;iridium is sourced from PubChem (CID 20807281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).