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

C25H21F5IrN4-2 — CID 58162124

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

2-(2,4-difluorobenzene-6-id-1-yl)-5-(2,2-dimethylpropyl)pyridine;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine (PubChem CID 58162124) has the molecular formula C25H21F5IrN4-2 and a molecular weight of 664.68 g/mol. Its IUPAC name is 2-(2,4-difluorobenzene-6-id-1-yl)-5-(2,2-dimethylpropyl)pyridine;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine.

Molecular Properties

• Compound Name: 2-(2,4-difluorobenzene-6-id-1-yl)-5-(2,2-dimethylpropyl)pyridine;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
• PubChem CID: 58162124
• Molecular Formula: C25H21F5IrN4-2
• Molecular Weight: 664.68 g/mol
• Exact Mass: 665.13
• IUPAC Name: 2-(2,4-difluorobenzene-6-id-1-yl)-5-(2,2-dimethylpropyl)pyridine;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
• SMILES: CC(C)(C)Cc1ccc(-c2[c-]cc(F)cc2F)nc1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[Ir]
• InChI: InChI=1S/C16H16F2N.C9H5F3N3.Ir/c1-16(2,3)9-11-4-7-15(19-10-11)13-6-5-12(17)8-14(13)18;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;/h4-5,7-8,10H,9H2,1-3H3;1-5H;/q2*-1
• InChIKey: WCAXGMBQKWJBLX-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 52.77 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.68
LogP ≤ 5	6.53
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)-5-(2,2-dimethylpropyl)pyridine;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?

The IUPAC name of 2-(2,4-difluorobenzene-6-id-1-yl)-5-(2,2-dimethylpropyl)pyridine;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine (CID 58162124) is 2-(2,4-difluorobenzene-6-id-1-yl)-5-(2,2-dimethylpropyl)pyridine;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine.

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

The canonical SMILES for 2-(2,4-difluorobenzene-6-id-1-yl)-5-(2,2-dimethylpropyl)pyridine;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine is CC(C)(C)Cc1ccc(-c2[c-]cc(F)cc2F)nc1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[Ir].

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

The InChIKey is WCAXGMBQKWJBLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F2N.C9H5F3N3.Ir/c1-16(2,3)9-11-4-7-15(19-10-11)13-6-5-12(17)8-14(13)18;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;/h4-5,7-8,10H,9H2,1-3H3;1-5H;/q2*-1;.

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

2-(2,4-difluorobenzene-6-id-1-yl)-5-(2,2-dimethylpropyl)pyridine;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine has a molecular weight of 664.68 g/mol, XLogP of 6.53, 3 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)-5-(2,2-dimethylpropyl)pyridine;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine is sourced from PubChem (CID 58162124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).