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

C26H15F5IrN4-2 — CID 58880819

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

2-(2,4-difluoro-3-phenylbenzene-6-id-1-yl)pyridine;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine (PubChem CID 58880819) has the molecular formula C26H15F5IrN4-2 and a molecular weight of 670.64 g/mol. Its IUPAC name is 2-(2,4-difluoro-3-phenylbenzene-6-id-1-yl)pyridine;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine.

Molecular Properties

• Compound Name: 2-(2,4-difluoro-3-phenylbenzene-6-id-1-yl)pyridine;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
• PubChem CID: 58880819
• Molecular Formula: C26H15F5IrN4-2
• Molecular Weight: 670.64 g/mol
• Exact Mass: 671.09
• IUPAC Name: 2-(2,4-difluoro-3-phenylbenzene-6-id-1-yl)pyridine;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
• SMILES: FC(F)(F)c1cc(-c2ccccn2)[n-]n1.Fc1c[c-]c(-c2ccccn2)c(F)c1-c1ccccc1.[Ir]
• InChI: InChI=1S/C17H10F2N.C9H5F3N3.Ir/c18-14-10-9-13(15-8-4-5-11-20-15)17(19)16(14)12-6-2-1-3-7-12;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;/h1-8,10-11H;1-5H;/q2*-1
• InChIKey: ZPFPWWDNIRTRAU-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 52.77 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.64
LogP ≤ 5	6.61
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-difluoro-3-phenylbenzene-6-id-1-yl)pyridine;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?

The IUPAC name of 2-(2,4-difluoro-3-phenylbenzene-6-id-1-yl)pyridine;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine (CID 58880819) is 2-(2,4-difluoro-3-phenylbenzene-6-id-1-yl)pyridine;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine.

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

The canonical SMILES for 2-(2,4-difluoro-3-phenylbenzene-6-id-1-yl)pyridine;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine is FC(F)(F)c1cc(-c2ccccn2)[n-]n1.Fc1c[c-]c(-c2ccccn2)c(F)c1-c1ccccc1.[Ir].

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

The InChIKey is ZPFPWWDNIRTRAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F2N.C9H5F3N3.Ir/c18-14-10-9-13(15-8-4-5-11-20-15)17(19)16(14)12-6-2-1-3-7-12;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;/h1-8,10-11H;1-5H;/q2*-1;.

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

2-(2,4-difluoro-3-phenylbenzene-6-id-1-yl)pyridine;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine has a molecular weight of 670.64 g/mol, XLogP of 6.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-difluoro-3-phenylbenzene-6-id-1-yl)pyridine;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine is sourced from PubChem (CID 58880819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).