2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;1-methylpyridin-1-ium-2-carboxylic acid

C18H14F2IrN2O2 — CID 58037200

About 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;1-methylpyridin-1-ium-2-carboxylic acid

2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;1-methylpyridin-1-ium-2-carboxylic acid (PubChem CID 58037200) has the molecular formula C18H14F2IrN2O2 and a molecular weight of 520.54 g/mol. Its IUPAC name is 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;1-methylpyridin-1-ium-2-carboxylic acid.

Molecular Properties

• Compound Name: 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;1-methylpyridin-1-ium-2-carboxylic acid
• PubChem CID: 58037200
• Molecular Formula: C18H14F2IrN2O2
• Molecular Weight: 520.54 g/mol
• Exact Mass: 521.07
• IUPAC Name: 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;1-methylpyridin-1-ium-2-carboxylic acid
• SMILES: C[n+]1ccccc1C(=O)O.Fc1c[c-]c(-c2ccccn2)c(F)c1.[Ir]
• InChI: InChI=1S/C11H6F2N.C7H7NO2.Ir/c12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;1-8-5-3-2-4-6(8)7(9)10;/h1-4,6-7H;2-5H,1H3;/q-1;;/p+1
• InChIKey: VZWMSMDNOMUWHE-UHFFFAOYSA-O
• XLogP: 3.03
• TPSA: 54.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.54
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

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)pyridine;iridium;1-methylpyridin-1-ium-2-carboxylic acid?

The IUPAC name of 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;1-methylpyridin-1-ium-2-carboxylic acid (CID 58037200) is 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;1-methylpyridin-1-ium-2-carboxylic acid.

What is the SMILES notation for 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;1-methylpyridin-1-ium-2-carboxylic acid?

The canonical SMILES for 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;1-methylpyridin-1-ium-2-carboxylic acid is C[n+]1ccccc1C(=O)O.Fc1c[c-]c(-c2ccccn2)c(F)c1.[Ir].

What is the InChIKey of 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;1-methylpyridin-1-ium-2-carboxylic acid?

The InChIKey is VZWMSMDNOMUWHE-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H6F2N.C7H7NO2.Ir/c12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;1-8-5-3-2-4-6(8)7(9)10;/h1-4,6-7H;2-5H,1H3;/q-1;;/p+1.

What are the key properties of 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;1-methylpyridin-1-ium-2-carboxylic acid?

2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;1-methylpyridin-1-ium-2-carboxylic acid has a molecular weight of 520.54 g/mol, XLogP of 3.03, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;1-methylpyridin-1-ium-2-carboxylic acid is sourced from PubChem (CID 58037200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).