2-[5-(2,4-difluoro-5-pyridin-2-ylbenzene-6-id-1-yl)-2,4-difluorobenzene-6-id-1-yl]pyridine;iridium(3+);2-[5-[4-(trifluoromethyl)phenyl]-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine

C36H18F7IrN6 — CID 58650641

About 2-[5-(2,4-difluoro-5-pyridin-2-ylbenzene-6-id-1-yl)-2,4-difluorobenzene-6-id-1-yl]pyridine;iridium(3+);2-[5-[4-(trifluoromethyl)phenyl]-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine

2-[5-(2,4-difluoro-5-pyridin-2-ylbenzene-6-id-1-yl)-2,4-difluorobenzene-6-id-1-yl]pyridine;iridium(3+);2-[5-[4-(trifluoromethyl)phenyl]-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine (PubChem CID 58650641) has the molecular formula C36H18F7IrN6 and a molecular weight of 859.78 g/mol. Its IUPAC name is 2-[5-(2,4-difluoro-5-pyridin-2-ylbenzene-6-id-1-yl)-2,4-difluorobenzene-6-id-1-yl]pyridine;iridium(3+);2-[5-[4-(trifluoromethyl)phenyl]-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine.

Molecular Properties

• Compound Name: 2-[5-(2,4-difluoro-5-pyridin-2-ylbenzene-6-id-1-yl)-2,4-difluorobenzene-6-id-1-yl]pyridine;iridium(3+);2-[5-[4-(trifluoromethyl)phenyl]-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
• PubChem CID: 58650641
• Molecular Formula: C36H18F7IrN6
• Molecular Weight: 859.78 g/mol
• Exact Mass: 860.11
• IUPAC Name: 2-[5-(2,4-difluoro-5-pyridin-2-ylbenzene-6-id-1-yl)-2,4-difluorobenzene-6-id-1-yl]pyridine;iridium(3+);2-[5-[4-(trifluoromethyl)phenyl]-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
• SMILES: FC(F)(F)c1ccc(-c2n[n-]c(-c3ccccn3)n2)cc1.Fc1cc(F)c(-c2[c-]c(-c3ccccn3)c(F)cc2F)[c-]c1-c1ccccn1.[Ir+3]
• InChI: InChI=1S/C22H10F4N2.C14H8F3N4.Ir/c23-17-11-19(25)15(21-5-1-3-7-27-21)9-13(17)14-10-16(20(26)12-18(14)24)22-6-2-4-8-28-22;15-14(16,17)10-6-4-9(5-7-10)12-19-13(21-20-12)11-3-1-2-8-18-11;/h1-8,11-12H;1-8H;/q-2;-1;+3
• InChIKey: SKMPNAKEOFPOIN-UHFFFAOYSA-N
• XLogP: 8.81
• TPSA: 78.55 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	859.78
LogP ≤ 5	8.81
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 2-[5-(2,4-difluoro-5-pyridin-2-ylbenzene-6-id-1-yl)-2,4-difluorobenzene-6-id-1-yl]pyridine;iridium(3+);2-[5-[4-(trifluoromethyl)phenyl]-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?

The IUPAC name of 2-[5-(2,4-difluoro-5-pyridin-2-ylbenzene-6-id-1-yl)-2,4-difluorobenzene-6-id-1-yl]pyridine;iridium(3+);2-[5-[4-(trifluoromethyl)phenyl]-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine (CID 58650641) is 2-[5-(2,4-difluoro-5-pyridin-2-ylbenzene-6-id-1-yl)-2,4-difluorobenzene-6-id-1-yl]pyridine;iridium(3+);2-[5-[4-(trifluoromethyl)phenyl]-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine.

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

The canonical SMILES for 2-[5-(2,4-difluoro-5-pyridin-2-ylbenzene-6-id-1-yl)-2,4-difluorobenzene-6-id-1-yl]pyridine;iridium(3+);2-[5-[4-(trifluoromethyl)phenyl]-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine is FC(F)(F)c1ccc(-c2n[n-]c(-c3ccccn3)n2)cc1.Fc1cc(F)c(-c2[c-]c(-c3ccccn3)c(F)cc2F)[c-]c1-c1ccccn1.[Ir+3].

What is the InChIKey of 2-[5-(2,4-difluoro-5-pyridin-2-ylbenzene-6-id-1-yl)-2,4-difluorobenzene-6-id-1-yl]pyridine;iridium(3+);2-[5-[4-(trifluoromethyl)phenyl]-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?

The InChIKey is SKMPNAKEOFPOIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H10F4N2.C14H8F3N4.Ir/c23-17-11-19(25)15(21-5-1-3-7-27-21)9-13(17)14-10-16(20(26)12-18(14)24)22-6-2-4-8-28-22;15-14(16,17)10-6-4-9(5-7-10)12-19-13(21-20-12)11-3-1-2-8-18-11;/h1-8,11-12H;1-8H;/q-2;-1;+3.

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

2-[5-(2,4-difluoro-5-pyridin-2-ylbenzene-6-id-1-yl)-2,4-difluorobenzene-6-id-1-yl]pyridine;iridium(3+);2-[5-[4-(trifluoromethyl)phenyl]-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine has a molecular weight of 859.78 g/mol, XLogP of 8.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(2,4-difluoro-5-pyridin-2-ylbenzene-6-id-1-yl)-2,4-difluorobenzene-6-id-1-yl]pyridine;iridium(3+);2-[5-[4-(trifluoromethyl)phenyl]-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine is sourced from PubChem (CID 58650641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).