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

C32H19F7IrN5-3 — CID 58567853

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

2-(2,4-difluorobenzene-6-id-1-yl)-1-methanidylpyridin-1-ium;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine (PubChem CID 58567853) has the molecular formula C32H19F7IrN5-3 and a molecular weight of 798.74 g/mol. Its IUPAC name is 2-(2,4-difluorobenzene-6-id-1-yl)-1-methanidylpyridin-1-ium;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine.

Molecular Properties

• Compound Name: 2-(2,4-difluorobenzene-6-id-1-yl)-1-methanidylpyridin-1-ium;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
• PubChem CID: 58567853
• Molecular Formula: C32H19F7IrN5-3
• Molecular Weight: 798.74 g/mol
• Exact Mass: 799.12
• IUPAC Name: 2-(2,4-difluorobenzene-6-id-1-yl)-1-methanidylpyridin-1-ium;2-(2,4-difluorobenzene-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.[CH2-][n+]1ccccc1-c1[c-]cc(F)cc1F.[Ir]
• InChI: InChI=1S/C12H8F2N.C11H6F2N.C9H5F3N3.Ir/c1-15-7-3-2-4-12(15)10-6-5-9(13)8-11(10)14;12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;/h2-5,7-8H,1H2;1-4,6-7H;1-5H;/q3*-1
• InChIKey: YIVQYFUDPXCVAY-UHFFFAOYSA-N
• XLogP: 7.30
• TPSA: 56.65 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.74
LogP ≤ 5	7.30
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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-(2,4-difluorobenzene-6-id-1-yl)-1-methanidylpyridin-1-ium;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine (CID 58567853) is 2-(2,4-difluorobenzene-6-id-1-yl)-1-methanidylpyridin-1-ium;2-(2,4-difluorobenzene-6-id-1-yl)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)-1-methanidylpyridin-1-ium;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?

The canonical SMILES for 2-(2,4-difluorobenzene-6-id-1-yl)-1-methanidylpyridin-1-ium;2-(2,4-difluorobenzene-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.[CH2-][n+]1ccccc1-c1[c-]cc(F)cc1F.[Ir].

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

The InChIKey is YIVQYFUDPXCVAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F2N.C11H6F2N.C9H5F3N3.Ir/c1-15-7-3-2-4-12(15)10-6-5-9(13)8-11(10)14;12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;/h2-5,7-8H,1H2;1-4,6-7H;1-5H;/q3*-1;.

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

2-(2,4-difluorobenzene-6-id-1-yl)-1-methanidylpyridin-1-ium;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine has a molecular weight of 798.74 g/mol, XLogP of 7.30, 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)-1-methanidylpyridin-1-ium;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine is sourced from PubChem (CID 58567853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).