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

C22H11F5IrN4O-2 — CID 20807224

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

2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1,3-benzoxazole (PubChem CID 20807224) has the molecular formula C22H11F5IrN4O-2 and a molecular weight of 634.56 g/mol. Its IUPAC name is 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1,3-benzoxazole.

Molecular Properties

• Compound Name: 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1,3-benzoxazole
• PubChem CID: 20807224
• Molecular Formula: C22H11F5IrN4O-2
• Molecular Weight: 634.56 g/mol
• Exact Mass: 635.05
• IUPAC Name: 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1,3-benzoxazole
• SMILES: FC(F)(F)c1cc(-c2nc3ccccc3o2)[n-]n1.Fc1c[c-]c(-c2ccccn2)c(F)c1.[Ir]
• InChI: InChI=1S/C11H5F3N3O.C11H6F2N.Ir/c12-11(13,14)9-5-7(16-17-9)10-15-6-3-1-2-4-8(6)18-10;12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;/h1-5H;1-4,6-7H;/q2*-1
• InChIKey: HKYJKOPQLUHCMV-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 65.91 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.56
LogP ≤ 5	5.69
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)pyridine;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1,3-benzoxazole?

The IUPAC name of 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1,3-benzoxazole (CID 20807224) is 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1,3-benzoxazole.

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

The canonical SMILES for 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1,3-benzoxazole is FC(F)(F)c1cc(-c2nc3ccccc3o2)[n-]n1.Fc1c[c-]c(-c2ccccn2)c(F)c1.[Ir].

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

The InChIKey is HKYJKOPQLUHCMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5F3N3O.C11H6F2N.Ir/c12-11(13,14)9-5-7(16-17-9)10-15-6-3-1-2-4-8(6)18-10;12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;/h1-5H;1-4,6-7H;/q2*-1;.

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

2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1,3-benzoxazole has a molecular weight of 634.56 g/mol, XLogP of 5.69, 2 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)pyridine;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1,3-benzoxazole is sourced from PubChem (CID 20807224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).