bis(2-(3-tert-butyl-2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;pyridine-2-carboxylic acid

C36H33F4IrN3O2-2 — CID 59346156

About bis(2-(3-tert-butyl-2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;pyridine-2-carboxylic acid

bis(2-(3-tert-butyl-2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;pyridine-2-carboxylic acid (PubChem CID 59346156) has the molecular formula C36H33F4IrN3O2-2 and a molecular weight of 807.89 g/mol. Its IUPAC name is bis(2-(3-tert-butyl-2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: bis(2-(3-tert-butyl-2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;pyridine-2-carboxylic acid
• PubChem CID: 59346156
• Molecular Formula: C36H33F4IrN3O2-2
• Molecular Weight: 807.89 g/mol
• Exact Mass: 808.21
• IUPAC Name: bis(2-(3-tert-butyl-2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;pyridine-2-carboxylic acid
• SMILES: CC(C)(C)c1c(F)c[c-]c(-c2ccccn2)c1F.CC(C)(C)c1c(F)c[c-]c(-c2ccccn2)c1F.O=C(O)c1ccccn1.[Ir]
• InChI: InChI=1S/2C15H14F2N.C6H5NO2.Ir/c2*1-15(2,3)13-11(16)8-7-10(14(13)17)12-6-4-5-9-18-12;8-6(9)5-3-1-2-4-7-5;/h2*4-6,8-9H,1-3H3;1-4H,(H,8,9);/q2*-1
• InChIKey: BNLPRKNNBDSZEL-UHFFFAOYSA-N
• XLogP: 9.03
• TPSA: 75.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	807.89
LogP ≤ 5	9.03
H-Bond Donors ≤ 5	1
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 bis(2-(3-tert-butyl-2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;pyridine-2-carboxylic acid?

The IUPAC name of bis(2-(3-tert-butyl-2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;pyridine-2-carboxylic acid (CID 59346156) is bis(2-(3-tert-butyl-2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;pyridine-2-carboxylic acid.

What is the SMILES notation for bis(2-(3-tert-butyl-2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;pyridine-2-carboxylic acid?

The canonical SMILES for bis(2-(3-tert-butyl-2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;pyridine-2-carboxylic acid is CC(C)(C)c1c(F)c[c-]c(-c2ccccn2)c1F.CC(C)(C)c1c(F)c[c-]c(-c2ccccn2)c1F.O=C(O)c1ccccn1.[Ir].

What is the InChIKey of bis(2-(3-tert-butyl-2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;pyridine-2-carboxylic acid?

The InChIKey is BNLPRKNNBDSZEL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H14F2N.C6H5NO2.Ir/c2*1-15(2,3)13-11(16)8-7-10(14(13)17)12-6-4-5-9-18-12;8-6(9)5-3-1-2-4-7-5;/h2*4-6,8-9H,1-3H3;1-4H,(H,8,9);/q2*-1;;.

What are the key properties of bis(2-(3-tert-butyl-2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;pyridine-2-carboxylic acid?

bis(2-(3-tert-butyl-2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;pyridine-2-carboxylic acid has a molecular weight of 807.89 g/mol, XLogP of 9.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-(3-tert-butyl-2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;pyridine-2-carboxylic acid is sourced from PubChem (CID 59346156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).