Bis(2-(2,4-difluorophenyl)quinoline);iridium(3+);tris(pyridine-2-carboxylate)

C₄₈H₃₀F₄IrN₅O₆ — CID 159992195

About Bis(2-(2,4-difluorophenyl)quinoline);iridium(3+);tris(pyridine-2-carboxylate)

Bis(2-(2,4-difluorophenyl)quinoline);iridium(3+);tris(pyridine-2-carboxylate) (PubChem CID 159992195) has the molecular formula C₄₈H₃₀F₄IrN₅O₆ and a molecular weight of 1041.01 g/mol. Its IUPAC name is bis(2-(2,4-difluorophenyl)quinoline);iridium(3+);tris(pyridine-2-carboxylate).

Molecular Properties

• Compound Name: Bis(2-(2,4-difluorophenyl)quinoline);iridium(3+);tris(pyridine-2-carboxylate)
• PubChem CID: 159992195
• Molecular Formula: C₄₈H₃₀F₄IrN₅O₆
• Molecular Weight: 1041.01 g/mol
• Exact Mass: 1041.18
• IUPAC Name: bis(2-(2,4-difluorophenyl)quinoline);iridium(3+);tris(pyridine-2-carboxylate)
• SMILES: Fc1ccc(-c2ccc3ccccc3n2)c(F)c1.Fc1ccc(-c2ccc3ccccc3n2)c(F)c1.O=C([O-])c1ccccn1.O=C([O-])c1ccccn1.O=C([O-])c1ccccn1.[Ir+3]
• InChI: InChI=1S/2C15H9F2N.3C6H5NO2.Ir/c2*16-11-6-7-12(13(17)9-11)15-8-5-10-3-1-2-4-14(10)18-15;3*8-6(9)5-3-1-2-4-7-5;/h2*1-9H;3*1-4H,(H,8,9);/q;;;;;+3/p-3
• InChIKey: OHCBXVFWNDILNR-UHFFFAOYSA-K
• XLogP: 6.69
• TPSA: 184.84 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1041.01
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of Bis(2-(2,4-difluorophenyl)quinoline);iridium(3+);tris(pyridine-2-carboxylate)?

The IUPAC name of Bis(2-(2,4-difluorophenyl)quinoline);iridium(3+);tris(pyridine-2-carboxylate) (CID 159992195) is bis(2-(2,4-difluorophenyl)quinoline);iridium(3+);tris(pyridine-2-carboxylate).

What is the SMILES notation for Bis(2-(2,4-difluorophenyl)quinoline);iridium(3+);tris(pyridine-2-carboxylate)?

The canonical SMILES for Bis(2-(2,4-difluorophenyl)quinoline);iridium(3+);tris(pyridine-2-carboxylate) is Fc1ccc(-c2ccc3ccccc3n2)c(F)c1.Fc1ccc(-c2ccc3ccccc3n2)c(F)c1.O=C([O-])c1ccccn1.O=C([O-])c1ccccn1.O=C([O-])c1ccccn1.[Ir+3].

What is the InChIKey of Bis(2-(2,4-difluorophenyl)quinoline);iridium(3+);tris(pyridine-2-carboxylate)?

The InChIKey is OHCBXVFWNDILNR-UHFFFAOYSA-K. The full InChI is InChI=1S/2C15H9F2N.3C6H5NO2.Ir/c2*16-11-6-7-12(13(17)9-11)15-8-5-10-3-1-2-4-14(10)18-15;3*8-6(9)5-3-1-2-4-7-5;/h2*1-9H;3*1-4H,(H,8,9);/q;;;;;+3/p-3.

What are the key properties of Bis(2-(2,4-difluorophenyl)quinoline);iridium(3+);tris(pyridine-2-carboxylate)?

Bis(2-(2,4-difluorophenyl)quinoline);iridium(3+);tris(pyridine-2-carboxylate) has a molecular weight of 1041.01 g/mol, XLogP of 6.69, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for Bis(2-(2,4-difluorophenyl)quinoline);iridium(3+);tris(pyridine-2-carboxylate) is sourced from PubChem (CID 159992195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159992195 — identifiers, structure, computed properties (public domain)

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