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

C20H10F6IrN4-2 — CID 20807254

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

iridium;2-(2,3,4-trifluorobenzene-6-id-1-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine (PubChem CID 20807254) has the molecular formula C20H10F6IrN4-2 and a molecular weight of 612.53 g/mol. Its IUPAC name is iridium;2-(2,3,4-trifluorobenzene-6-id-1-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine.

Molecular Properties

• Compound Name: iridium;2-(2,3,4-trifluorobenzene-6-id-1-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
• PubChem CID: 20807254
• Molecular Formula: C20H10F6IrN4-2
• Molecular Weight: 612.53 g/mol
• Exact Mass: 613.04
• IUPAC Name: iridium;2-(2,3,4-trifluorobenzene-6-id-1-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
• SMILES: FC(F)(F)c1cc(-c2ccccn2)[n-]n1.Fc1c[c-]c(-c2ccccn2)c(F)c1F.[Ir]
• InChI: InChI=1S/C11H5F3N.C9H5F3N3.Ir/c12-8-5-4-7(10(13)11(8)14)9-3-1-2-6-15-9;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;/h1-3,5-6H;1-5H;/q2*-1
• InChIKey: NPDHMVNVVMBLDB-UHFFFAOYSA-N
• XLogP: 5.08
• 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	612.53
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of iridium;2-(2,3,4-trifluorobenzene-6-id-1-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine (CID 20807254) is iridium;2-(2,3,4-trifluorobenzene-6-id-1-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine.

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

The canonical SMILES for iridium;2-(2,3,4-trifluorobenzene-6-id-1-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine is FC(F)(F)c1cc(-c2ccccn2)[n-]n1.Fc1c[c-]c(-c2ccccn2)c(F)c1F.[Ir].

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

The InChIKey is NPDHMVNVVMBLDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5F3N.C9H5F3N3.Ir/c12-8-5-4-7(10(13)11(8)14)9-3-1-2-6-15-9;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;/h1-3,5-6H;1-5H;/q2*-1;.

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

iridium;2-(2,3,4-trifluorobenzene-6-id-1-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine has a molecular weight of 612.53 g/mol, XLogP of 5.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for iridium;2-(2,3,4-trifluorobenzene-6-id-1-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine is sourced from PubChem (CID 20807254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).