bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);1H-imidazole;iridium(3+);cyanide

C26H16F4IrN5 — CID 59716120

About bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);1H-imidazole;iridium(3+);cyanide

bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);1H-imidazole;iridium(3+);cyanide (PubChem CID 59716120) has the molecular formula C26H16F4IrN5 and a molecular weight of 666.66 g/mol. Its IUPAC name is bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);1H-imidazole;iridium(3+);cyanide.

Molecular Properties

• Compound Name: bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);1H-imidazole;iridium(3+);cyanide
• PubChem CID: 59716120
• Molecular Formula: C26H16F4IrN5
• Molecular Weight: 666.66 g/mol
• Exact Mass: 667.10
• IUPAC Name: bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);1H-imidazole;iridium(3+);cyanide
• SMILES: Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.[C-]#N.[Ir+3].c1c[nH]cn1
• InChI: InChI=1S/2C11H6F2N.C3H4N2.CN.Ir/c2*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;1-2-5-3-4-1;1-2;/h2*1-4,6-7H;1-3H,(H,4,5);;/q2*-1;;-1;+3
• InChIKey: ZJWHORDERRGAQU-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 78.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.66
LogP ≤ 5	6.16
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-(2,4-difluorobenzene-6-id-1-yl)pyridine);1H-imidazole;iridium(3+);cyanide?

The IUPAC name of bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);1H-imidazole;iridium(3+);cyanide (CID 59716120) is bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);1H-imidazole;iridium(3+);cyanide.

What is the SMILES notation for bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);1H-imidazole;iridium(3+);cyanide?

The canonical SMILES for bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);1H-imidazole;iridium(3+);cyanide is Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.[C-]#N.[Ir+3].c1c[nH]cn1.

What is the InChIKey of bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);1H-imidazole;iridium(3+);cyanide?

The InChIKey is ZJWHORDERRGAQU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H6F2N.C3H4N2.CN.Ir/c2*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;1-2-5-3-4-1;1-2;/h2*1-4,6-7H;1-3H,(H,4,5);;/q2*-1;;-1;+3.

What are the key properties of bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);1H-imidazole;iridium(3+);cyanide?

bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);1H-imidazole;iridium(3+);cyanide has a molecular weight of 666.66 g/mol, XLogP of 6.16, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);1H-imidazole;iridium(3+);cyanide is sourced from PubChem (CID 59716120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).