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

C35H19F7IrN7 — CID 58771573

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

bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium(3+);5-(5-pyridin-2-yl-2,4-diaza-1-azanidacyclopenta-2,4-dien-3-yl)-2-(trifluoromethyl)pyridine (PubChem CID 58771573) has the molecular formula C35H19F7IrN7 and a molecular weight of 862.79 g/mol. Its IUPAC name is bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium(3+);5-(5-pyridin-2-yl-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(3+);5-(5-pyridin-2-yl-2,4-diaza-1-azanidacyclopenta-2,4-dien-3-yl)-2-(trifluoromethyl)pyridine
• PubChem CID: 58771573
• Molecular Formula: C35H19F7IrN7
• Molecular Weight: 862.79 g/mol
• Exact Mass: 863.12
• IUPAC Name: bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium(3+);5-(5-pyridin-2-yl-2,4-diaza-1-azanidacyclopenta-2,4-dien-3-yl)-2-(trifluoromethyl)pyridine
• SMILES: FC(F)(F)c1ccc(-c2n[n-]c(-c3ccccn3)n2)cn1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.[Ir+3]
• InChI: InChI=1S/C13H7F3N5.2C11H6F2N.Ir/c14-13(15,16)10-5-4-8(7-18-10)11-19-12(21-20-11)9-3-1-2-6-17-9;2*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;/h1-7H;2*1-4,6-7H;/q3*-1;+3
• InChIKey: YWAYBSFEGAVJAT-UHFFFAOYSA-N
• XLogP: 8.23
• TPSA: 91.44 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	862.79
LogP ≤ 5	8.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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+);5-(5-pyridin-2-yl-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(3+);5-(5-pyridin-2-yl-2,4-diaza-1-azanidacyclopenta-2,4-dien-3-yl)-2-(trifluoromethyl)pyridine (CID 58771573) is bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium(3+);5-(5-pyridin-2-yl-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(3+);5-(5-pyridin-2-yl-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(3+);5-(5-pyridin-2-yl-2,4-diaza-1-azanidacyclopenta-2,4-dien-3-yl)-2-(trifluoromethyl)pyridine is FC(F)(F)c1ccc(-c2n[n-]c(-c3ccccn3)n2)cn1.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+);5-(5-pyridin-2-yl-2,4-diaza-1-azanidacyclopenta-2,4-dien-3-yl)-2-(trifluoromethyl)pyridine?

The InChIKey is YWAYBSFEGAVJAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F3N5.2C11H6F2N.Ir/c14-13(15,16)10-5-4-8(7-18-10)11-19-12(21-20-11)9-3-1-2-6-17-9;2*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;/h1-7H;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+);5-(5-pyridin-2-yl-2,4-diaza-1-azanidacyclopenta-2,4-dien-3-yl)-2-(trifluoromethyl)pyridine?

bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium(3+);5-(5-pyridin-2-yl-2,4-diaza-1-azanidacyclopenta-2,4-dien-3-yl)-2-(trifluoromethyl)pyridine has a molecular weight of 862.79 g/mol, XLogP of 8.23, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium(3+);5-(5-pyridin-2-yl-2,4-diaza-1-azanidacyclopenta-2,4-dien-3-yl)-2-(trifluoromethyl)pyridine is sourced from PubChem (CID 58771573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).