bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium(3+);methyl 2,6-difluoro-3-pyridin-2-ylbenzene-4-ide-1-carboxylate

C35H20F6IrN3O2 — CID 58388404

About bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium(3+);methyl 2,6-difluoro-3-pyridin-2-ylbenzene-4-ide-1-carboxylate

bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium(3+);methyl 2,6-difluoro-3-pyridin-2-ylbenzene-4-ide-1-carboxylate (PubChem CID 58388404) has the molecular formula C35H20F6IrN3O2 and a molecular weight of 820.77 g/mol. Its IUPAC name is bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium(3+);methyl 2,6-difluoro-3-pyridin-2-ylbenzene-4-ide-1-carboxylate.

Molecular Properties

• Compound Name: bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium(3+);methyl 2,6-difluoro-3-pyridin-2-ylbenzene-4-ide-1-carboxylate
• PubChem CID: 58388404
• Molecular Formula: C35H20F6IrN3O2
• Molecular Weight: 820.77 g/mol
• Exact Mass: 821.11
• IUPAC Name: bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium(3+);methyl 2,6-difluoro-3-pyridin-2-ylbenzene-4-ide-1-carboxylate
• SMILES: COC(=O)c1c(F)c[c-]c(-c2ccccn2)c1F.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.[Ir+3]
• InChI: InChI=1S/C13H8F2NO2.2C11H6F2N.Ir/c1-18-13(17)11-9(14)6-5-8(12(11)15)10-4-2-3-7-16-10;2*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;/h2-4,6-7H,1H3;2*1-4,6-7H;/q3*-1;+3
• InChIKey: FUCXYAXEYKGLOX-UHFFFAOYSA-N
• XLogP: 8.27
• TPSA: 64.97 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	820.77
LogP ≤ 5	8.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium(3+);methyl 2,6-difluoro-3-pyridin-2-ylbenzene-4-ide-1-carboxylate?

The IUPAC name of bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium(3+);methyl 2,6-difluoro-3-pyridin-2-ylbenzene-4-ide-1-carboxylate (CID 58388404) is bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium(3+);methyl 2,6-difluoro-3-pyridin-2-ylbenzene-4-ide-1-carboxylate.

What is the SMILES notation for bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium(3+);methyl 2,6-difluoro-3-pyridin-2-ylbenzene-4-ide-1-carboxylate?

The canonical SMILES for bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium(3+);methyl 2,6-difluoro-3-pyridin-2-ylbenzene-4-ide-1-carboxylate is COC(=O)c1c(F)c[c-]c(-c2ccccn2)c1F.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.[Ir+3].

What is the InChIKey of bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium(3+);methyl 2,6-difluoro-3-pyridin-2-ylbenzene-4-ide-1-carboxylate?

The InChIKey is FUCXYAXEYKGLOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F2NO2.2C11H6F2N.Ir/c1-18-13(17)11-9(14)6-5-8(12(11)15)10-4-2-3-7-16-10;2*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;/h2-4,6-7H,1H3;2*1-4,6-7H;/q3*-1;+3.

What are the key properties of bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium(3+);methyl 2,6-difluoro-3-pyridin-2-ylbenzene-4-ide-1-carboxylate?

bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium(3+);methyl 2,6-difluoro-3-pyridin-2-ylbenzene-4-ide-1-carboxylate has a molecular weight of 820.77 g/mol, XLogP of 8.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium(3+);methyl 2,6-difluoro-3-pyridin-2-ylbenzene-4-ide-1-carboxylate is sourced from PubChem (CID 58388404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).