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

C21H10F8IrN4-2 — CID 20807198

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

2-[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium (PubChem CID 20807198) has the molecular formula C21H10F8IrN4-2 and a molecular weight of 662.54 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)pyridine;iridium.

Molecular Properties

• Compound Name: 2-[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium
• PubChem CID: 20807198
• Molecular Formula: C21H10F8IrN4-2
• Molecular Weight: 662.54 g/mol
• Exact Mass: 663.04
• IUPAC Name: 2-[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium
• SMILES: FC(F)(F)c1n[n-]c(-c2ccccn2)c1C(F)(F)F.Fc1c[c-]c(-c2ccccn2)c(F)c1.[Ir]
• InChI: InChI=1S/C11H6F2N.C10H4F6N3.Ir/c12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;11-9(12,13)6-7(5-3-1-2-4-17-5)18-19-8(6)10(14,15)16;/h1-4,6-7H;1-4H;/q2*-1
• InChIKey: QQOZQIVARMDIOO-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 52.77 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.54
LogP ≤ 5	5.96
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)pyridine;iridium?

The IUPAC name of 2-[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium (CID 20807198) is 2-[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;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)pyridine;iridium?

The canonical SMILES for 2-[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium is FC(F)(F)c1n[n-]c(-c2ccccn2)c1C(F)(F)F.Fc1c[c-]c(-c2ccccn2)c(F)c1.[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)pyridine;iridium?

The InChIKey is QQOZQIVARMDIOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F2N.C10H4F6N3.Ir/c12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;11-9(12,13)6-7(5-3-1-2-4-17-5)18-19-8(6)10(14,15)16;/h1-4,6-7H;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)pyridine;iridium?

2-[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium has a molecular weight of 662.54 g/mol, XLogP of 5.96, 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)pyridine;iridium is sourced from PubChem (CID 20807198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).