2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;pyridin-2-ylmethyl-(2,2,2-trifluoroacetyl)azanide

C19H12F5IrN3O-2 — CID 20807186

About 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;pyridin-2-ylmethyl-(2,2,2-trifluoroacetyl)azanide

2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;pyridin-2-ylmethyl-(2,2,2-trifluoroacetyl)azanide (PubChem CID 20807186) has the molecular formula C19H12F5IrN3O-2 and a molecular weight of 585.53 g/mol. Its IUPAC name is 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;pyridin-2-ylmethyl-(2,2,2-trifluoroacetyl)azanide.

Molecular Properties

• Compound Name: 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;pyridin-2-ylmethyl-(2,2,2-trifluoroacetyl)azanide
• PubChem CID: 20807186
• Molecular Formula: C19H12F5IrN3O-2
• Molecular Weight: 585.53 g/mol
• Exact Mass: 586.05
• IUPAC Name: 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;pyridin-2-ylmethyl-(2,2,2-trifluoroacetyl)azanide
• SMILES: Fc1c[c-]c(-c2ccccn2)c(F)c1.O=C([N-]Cc1ccccn1)C(F)(F)F.[Ir]
• InChI: InChI=1S/C11H6F2N.C8H7F3N2O.Ir/c12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;9-8(10,11)7(14)13-5-6-3-1-2-4-12-6;/h1-4,6-7H;1-4H,5H2,(H,13,14);/q-1;;/p-1
• InChIKey: AQGAXYZLECECPQ-UHFFFAOYSA-M
• XLogP: 4.87
• TPSA: 56.95 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.53
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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;pyridin-2-ylmethyl-(2,2,2-trifluoroacetyl)azanide?

The IUPAC name of 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;pyridin-2-ylmethyl-(2,2,2-trifluoroacetyl)azanide (CID 20807186) is 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;pyridin-2-ylmethyl-(2,2,2-trifluoroacetyl)azanide.

What is the SMILES notation for 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;pyridin-2-ylmethyl-(2,2,2-trifluoroacetyl)azanide?

The canonical SMILES for 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;pyridin-2-ylmethyl-(2,2,2-trifluoroacetyl)azanide is Fc1c[c-]c(-c2ccccn2)c(F)c1.O=C([N-]Cc1ccccn1)C(F)(F)F.[Ir].

What is the InChIKey of 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;pyridin-2-ylmethyl-(2,2,2-trifluoroacetyl)azanide?

The InChIKey is AQGAXYZLECECPQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H6F2N.C8H7F3N2O.Ir/c12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;9-8(10,11)7(14)13-5-6-3-1-2-4-12-6;/h1-4,6-7H;1-4H,5H2,(H,13,14);/q-1;;/p-1.

What are the key properties of 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;pyridin-2-ylmethyl-(2,2,2-trifluoroacetyl)azanide?

2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;pyridin-2-ylmethyl-(2,2,2-trifluoroacetyl)azanide has a molecular weight of 585.53 g/mol, XLogP of 4.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;pyridin-2-ylmethyl-(2,2,2-trifluoroacetyl)azanide is sourced from PubChem (CID 20807186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).