bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;5-(5-phenyl-2,4-diaza-1-azanidacyclopenta-2,4-dien-3-yl)-2-(trifluoromethyl)pyridine

C36H19F7IrN6-4 — CID 58771571

About bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;5-(5-phenyl-2,4-diaza-1-azanidacyclopenta-2,4-dien-3-yl)-2-(trifluoromethyl)pyridine

bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;5-(5-phenyl-2,4-diaza-1-azanidacyclopenta-2,4-dien-3-yl)-2-(trifluoromethyl)pyridine (PubChem CID 58771571) has the molecular formula C36H19F7IrN6-4 and a molecular weight of 860.79 g/mol. Its IUPAC name is bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;5-(5-phenyl-2,4-diaza-1-azanidacyclopenta-2,4-dien-3-yl)-2-(trifluoromethyl)pyridine.

Molecular Properties

• Compound Name: bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;5-(5-phenyl-2,4-diaza-1-azanidacyclopenta-2,4-dien-3-yl)-2-(trifluoromethyl)pyridine
• PubChem CID: 58771571
• Molecular Formula: C36H19F7IrN6-4
• Molecular Weight: 860.79 g/mol
• Exact Mass: 861.12
• IUPAC Name: bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;5-(5-phenyl-2,4-diaza-1-azanidacyclopenta-2,4-dien-3-yl)-2-(trifluoromethyl)pyridine
• SMILES: FC(F)(F)c1ccc(-c2n[n-]c(-c3[c-]cccc3)n2)cn1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.[Ir]
• InChI: InChI=1S/C14H7F3N4.2C11H6F2N.Ir/c15-14(16,17)11-7-6-10(8-18-11)13-19-12(20-21-13)9-4-2-1-3-5-9;2*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;/h1-4,6-8H;2*1-4,6-7H;/q-2;2*-1
• InChIKey: HFUDDDJNWHDECR-UHFFFAOYSA-N
• XLogP: 8.63
• TPSA: 78.55 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	860.79
LogP ≤ 5	8.63
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;5-(5-phenyl-2,4-diaza-1-azanidacyclopenta-2,4-dien-3-yl)-2-(trifluoromethyl)pyridine?

The IUPAC name of bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;5-(5-phenyl-2,4-diaza-1-azanidacyclopenta-2,4-dien-3-yl)-2-(trifluoromethyl)pyridine (CID 58771571) is bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;5-(5-phenyl-2,4-diaza-1-azanidacyclopenta-2,4-dien-3-yl)-2-(trifluoromethyl)pyridine.

What is the SMILES notation for bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;5-(5-phenyl-2,4-diaza-1-azanidacyclopenta-2,4-dien-3-yl)-2-(trifluoromethyl)pyridine?

The canonical SMILES for bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;5-(5-phenyl-2,4-diaza-1-azanidacyclopenta-2,4-dien-3-yl)-2-(trifluoromethyl)pyridine is FC(F)(F)c1ccc(-c2n[n-]c(-c3[c-]cccc3)n2)cn1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.[Ir].

What is the InChIKey of bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;5-(5-phenyl-2,4-diaza-1-azanidacyclopenta-2,4-dien-3-yl)-2-(trifluoromethyl)pyridine?

The InChIKey is HFUDDDJNWHDECR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7F3N4.2C11H6F2N.Ir/c15-14(16,17)11-7-6-10(8-18-11)13-19-12(20-21-13)9-4-2-1-3-5-9;2*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;/h1-4,6-8H;2*1-4,6-7H;/q-2;2*-1;.

What are the key properties of bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;5-(5-phenyl-2,4-diaza-1-azanidacyclopenta-2,4-dien-3-yl)-2-(trifluoromethyl)pyridine?

bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;5-(5-phenyl-2,4-diaza-1-azanidacyclopenta-2,4-dien-3-yl)-2-(trifluoromethyl)pyridine has a molecular weight of 860.79 g/mol, XLogP of 8.63, 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;5-(5-phenyl-2,4-diaza-1-azanidacyclopenta-2,4-dien-3-yl)-2-(trifluoromethyl)pyridine is sourced from PubChem (CID 58771571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).