2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;1-[4-(trifluoromethyl)pyrrol-1-id-2-yl]ethanone

C18H11F5IrN2O-2 — CID 59431390

About 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;1-[4-(trifluoromethyl)pyrrol-1-id-2-yl]ethanone

2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;1-[4-(trifluoromethyl)pyrrol-1-id-2-yl]ethanone (PubChem CID 59431390) has the molecular formula C18H11F5IrN2O-2 and a molecular weight of 558.51 g/mol. Its IUPAC name is 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;1-[4-(trifluoromethyl)pyrrol-1-id-2-yl]ethanone.

Molecular Properties

• Compound Name: 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;1-[4-(trifluoromethyl)pyrrol-1-id-2-yl]ethanone
• PubChem CID: 59431390
• Molecular Formula: C18H11F5IrN2O-2
• Molecular Weight: 558.51 g/mol
• Exact Mass: 559.04
• IUPAC Name: 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;1-[4-(trifluoromethyl)pyrrol-1-id-2-yl]ethanone
• SMILES: CC(=O)c1cc(C(F)(F)F)c[n-]1.Fc1c[c-]c(-c2ccccn2)c(F)c1.[Ir]
• InChI: InChI=1S/C11H6F2N.C7H6F3NO.Ir/c12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;1-4(12)6-2-5(3-11-6)7(8,9)10;/h1-4,6-7H;2-3H,1H3,(H,11,12);/q-1;;/p-1
• InChIKey: PJUSROHYNJCHHT-UHFFFAOYSA-M
• XLogP: 4.69
• TPSA: 44.06 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.51
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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)pyridine;iridium;1-[4-(trifluoromethyl)pyrrol-1-id-2-yl]ethanone?

The IUPAC name of 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;1-[4-(trifluoromethyl)pyrrol-1-id-2-yl]ethanone (CID 59431390) is 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;1-[4-(trifluoromethyl)pyrrol-1-id-2-yl]ethanone.

What is the SMILES notation for 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;1-[4-(trifluoromethyl)pyrrol-1-id-2-yl]ethanone?

The canonical SMILES for 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;1-[4-(trifluoromethyl)pyrrol-1-id-2-yl]ethanone is CC(=O)c1cc(C(F)(F)F)c[n-]1.Fc1c[c-]c(-c2ccccn2)c(F)c1.[Ir].

What is the InChIKey of 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;1-[4-(trifluoromethyl)pyrrol-1-id-2-yl]ethanone?

The InChIKey is PJUSROHYNJCHHT-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H6F2N.C7H6F3NO.Ir/c12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;1-4(12)6-2-5(3-11-6)7(8,9)10;/h1-4,6-7H;2-3H,1H3,(H,11,12);/q-1;;/p-1.

What are the key properties of 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;1-[4-(trifluoromethyl)pyrrol-1-id-2-yl]ethanone?

2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;1-[4-(trifluoromethyl)pyrrol-1-id-2-yl]ethanone has a molecular weight of 558.51 g/mol, XLogP of 4.69, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;1-[4-(trifluoromethyl)pyrrol-1-id-2-yl]ethanone is sourced from PubChem (CID 59431390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).