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

C30H21F4IrN3O2-2 — CID 59925646

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

bis(2-(2,4-difluorobenzene-6-id-1-yl)-1-methanidylpyridin-1-ium);iridium;pyridine-2-carboxylic acid (PubChem CID 59925646) has the molecular formula C30H21F4IrN3O2-2 and a molecular weight of 723.73 g/mol. Its IUPAC name is bis(2-(2,4-difluorobenzene-6-id-1-yl)-1-methanidylpyridin-1-ium);iridium;pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: bis(2-(2,4-difluorobenzene-6-id-1-yl)-1-methanidylpyridin-1-ium);iridium;pyridine-2-carboxylic acid
• PubChem CID: 59925646
• Molecular Formula: C30H21F4IrN3O2-2
• Molecular Weight: 723.73 g/mol
• Exact Mass: 724.12
• IUPAC Name: bis(2-(2,4-difluorobenzene-6-id-1-yl)-1-methanidylpyridin-1-ium);iridium;pyridine-2-carboxylic acid
• SMILES: O=C(O)c1ccccn1.[CH2-][n+]1ccccc1-c1[c-]cc(F)cc1F.[CH2-][n+]1ccccc1-c1[c-]cc(F)cc1F.[Ir]
• InChI: InChI=1S/2C12H8F2N.C6H5NO2.Ir/c2*1-15-7-3-2-4-12(15)10-6-5-9(13)8-11(10)14;8-6(9)5-3-1-2-4-7-5;/h2*2-5,7-8H,1H2;1-4H,(H,8,9);/q2*-1
• InChIKey: HUKXYHBDFQACQZ-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 57.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.73
LogP ≤ 5	5.50
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 bis(2-(2,4-difluorobenzene-6-id-1-yl)-1-methanidylpyridin-1-ium);iridium;pyridine-2-carboxylic acid?

The IUPAC name of bis(2-(2,4-difluorobenzene-6-id-1-yl)-1-methanidylpyridin-1-ium);iridium;pyridine-2-carboxylic acid (CID 59925646) is bis(2-(2,4-difluorobenzene-6-id-1-yl)-1-methanidylpyridin-1-ium);iridium;pyridine-2-carboxylic acid.

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

The canonical SMILES for bis(2-(2,4-difluorobenzene-6-id-1-yl)-1-methanidylpyridin-1-ium);iridium;pyridine-2-carboxylic acid is O=C(O)c1ccccn1.[CH2-][n+]1ccccc1-c1[c-]cc(F)cc1F.[CH2-][n+]1ccccc1-c1[c-]cc(F)cc1F.[Ir].

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

The InChIKey is HUKXYHBDFQACQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H8F2N.C6H5NO2.Ir/c2*1-15-7-3-2-4-12(15)10-6-5-9(13)8-11(10)14;8-6(9)5-3-1-2-4-7-5;/h2*2-5,7-8H,1H2;1-4H,(H,8,9);/q2*-1;;.

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

bis(2-(2,4-difluorobenzene-6-id-1-yl)-1-methanidylpyridin-1-ium);iridium;pyridine-2-carboxylic acid has a molecular weight of 723.73 g/mol, XLogP of 5.50, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-(2,4-difluorobenzene-6-id-1-yl)-1-methanidylpyridin-1-ium);iridium;pyridine-2-carboxylic acid is sourced from PubChem (CID 59925646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).