2-(2,4-difluorobenzene-6-id-1-yl)-5-[2-[3-[2-[6-(2,4-difluorobenzene-6-id-1-yl)-3-pyridinyl]ethyl]phenyl]ethyl]pyridine;iridium(3+);2-(5-phenyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine

C45H31F4IrN6 — CID 157327084

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

2-(2,4-difluorobenzene-6-id-1-yl)-5-[2-[3-[2-[6-(2,4-difluorobenzene-6-id-1-yl)-3-pyridinyl]ethyl]phenyl]ethyl]pyridine;iridium(3+);2-(5-phenyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine (PubChem CID 157327084) has the molecular formula C45H31F4IrN6 and a molecular weight of 923.99 g/mol. Its IUPAC name is 2-(2,4-difluorobenzene-6-id-1-yl)-5-[2-[3-[2-[6-(2,4-difluorobenzene-6-id-1-yl)-3-pyridinyl]ethyl]phenyl]ethyl]pyridine;iridium(3+);2-(5-phenyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine.

Molecular Properties

• Compound Name: 2-(2,4-difluorobenzene-6-id-1-yl)-5-[2-[3-[2-[6-(2,4-difluorobenzene-6-id-1-yl)-3-pyridinyl]ethyl]phenyl]ethyl]pyridine;iridium(3+);2-(5-phenyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine
• PubChem CID: 157327084
• Molecular Formula: C45H31F4IrN6
• Molecular Weight: 923.99 g/mol
• Exact Mass: 924.22
• IUPAC Name: 2-(2,4-difluorobenzene-6-id-1-yl)-5-[2-[3-[2-[6-(2,4-difluorobenzene-6-id-1-yl)-3-pyridinyl]ethyl]phenyl]ethyl]pyridine;iridium(3+);2-(5-phenyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine
• SMILES: Fc1c[c-]c(-c2ccc(CCc3cccc(CCc4ccc(-c5[c-]cc(F)cc5F)nc4)c3)cn2)c(F)c1.[Ir+3].c1ccc(-c2n[n-]c(-c3ccccn3)n2)cc1
• InChI: InChI=1S/C32H22F4N2.C13H9N4.Ir/c33-25-10-12-27(29(35)17-25)31-14-8-23(19-37-31)6-4-21-2-1-3-22(16-21)5-7-24-9-15-32(38-20-24)28-13-11-26(34)18-30(28)36;1-2-6-10(7-3-1)12-15-13(17-16-12)11-8-4-5-9-14-11;/h1-3,8-11,14-20H,4-7H2;1-9H;/q-2;-1;+3
• InChIKey: AYIHCLHIZGEITN-UHFFFAOYSA-N
• XLogP: 9.70
• TPSA: 78.55 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	923.99
LogP ≤ 5	9.70
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-(2,4-difluorobenzene-6-id-1-yl)-5-[2-[3-[2-[6-(2,4-difluorobenzene-6-id-1-yl)-3-pyridinyl]ethyl]phenyl]ethyl]pyridine;iridium(3+);2-(5-phenyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine?

The IUPAC name of 2-(2,4-difluorobenzene-6-id-1-yl)-5-[2-[3-[2-[6-(2,4-difluorobenzene-6-id-1-yl)-3-pyridinyl]ethyl]phenyl]ethyl]pyridine;iridium(3+);2-(5-phenyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine (CID 157327084) is 2-(2,4-difluorobenzene-6-id-1-yl)-5-[2-[3-[2-[6-(2,4-difluorobenzene-6-id-1-yl)-3-pyridinyl]ethyl]phenyl]ethyl]pyridine;iridium(3+);2-(5-phenyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine.

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

The canonical SMILES for 2-(2,4-difluorobenzene-6-id-1-yl)-5-[2-[3-[2-[6-(2,4-difluorobenzene-6-id-1-yl)-3-pyridinyl]ethyl]phenyl]ethyl]pyridine;iridium(3+);2-(5-phenyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine is Fc1c[c-]c(-c2ccc(CCc3cccc(CCc4ccc(-c5[c-]cc(F)cc5F)nc4)c3)cn2)c(F)c1.[Ir+3].c1ccc(-c2n[n-]c(-c3ccccn3)n2)cc1.

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

The InChIKey is AYIHCLHIZGEITN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22F4N2.C13H9N4.Ir/c33-25-10-12-27(29(35)17-25)31-14-8-23(19-37-31)6-4-21-2-1-3-22(16-21)5-7-24-9-15-32(38-20-24)28-13-11-26(34)18-30(28)36;1-2-6-10(7-3-1)12-15-13(17-16-12)11-8-4-5-9-14-11;/h1-3,8-11,14-20H,4-7H2;1-9H;/q-2;-1;+3.

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

2-(2,4-difluorobenzene-6-id-1-yl)-5-[2-[3-[2-[6-(2,4-difluorobenzene-6-id-1-yl)-3-pyridinyl]ethyl]phenyl]ethyl]pyridine;iridium(3+);2-(5-phenyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine has a molecular weight of 923.99 g/mol, XLogP of 9.70, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-difluorobenzene-6-id-1-yl)-5-[2-[3-[2-[6-(2,4-difluorobenzene-6-id-1-yl)-3-pyridinyl]ethyl]phenyl]ethyl]pyridine;iridium(3+);2-(5-phenyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine is sourced from PubChem (CID 157327084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).