2-[1,2-bis(trifluoromethyl)imidazol-1-ium-3-id-4-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium

C21H11F8IrN4- — CID 20807183

About 2-[1,2-bis(trifluoromethyl)imidazol-1-ium-3-id-4-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium

2-[1,2-bis(trifluoromethyl)imidazol-1-ium-3-id-4-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium (PubChem CID 20807183) has the molecular formula C21H11F8IrN4- and a molecular weight of 663.55 g/mol. Its IUPAC name is 2-[1,2-bis(trifluoromethyl)imidazol-1-ium-3-id-4-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium.

Molecular Properties

• Compound Name: 2-[1,2-bis(trifluoromethyl)imidazol-1-ium-3-id-4-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium
• PubChem CID: 20807183
• Molecular Formula: C21H11F8IrN4-
• Molecular Weight: 663.55 g/mol
• Exact Mass: 664.05
• IUPAC Name: 2-[1,2-bis(trifluoromethyl)imidazol-1-ium-3-id-4-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium
• SMILES: FC(F)(F)c1[n-]c(-c2ccccn2)c[n+]1C(F)(F)F.Fc1c[c-]c(-c2ccccn2)c(F)c1.[Ir]
• InChI: InChI=1S/C11H6F2N.C10H5F6N3.Ir/c12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;11-9(12,13)8-18-7(5-19(8)10(14,15)16)6-3-1-2-4-17-6;/h1-4,6-7H;1-5H;/q-1
• InChIKey: LCHPEIBKMPLKPB-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 43.76 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.55
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1,2-bis(trifluoromethyl)imidazol-1-ium-3-id-4-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium?

The IUPAC name of 2-[1,2-bis(trifluoromethyl)imidazol-1-ium-3-id-4-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium (CID 20807183) is 2-[1,2-bis(trifluoromethyl)imidazol-1-ium-3-id-4-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium.

What is the SMILES notation for 2-[1,2-bis(trifluoromethyl)imidazol-1-ium-3-id-4-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium?

The canonical SMILES for 2-[1,2-bis(trifluoromethyl)imidazol-1-ium-3-id-4-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium is FC(F)(F)c1[n-]c(-c2ccccn2)c[n+]1C(F)(F)F.Fc1c[c-]c(-c2ccccn2)c(F)c1.[Ir].

What is the InChIKey of 2-[1,2-bis(trifluoromethyl)imidazol-1-ium-3-id-4-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium?

The InChIKey is LCHPEIBKMPLKPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F2N.C10H5F6N3.Ir/c12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;11-9(12,13)8-18-7(5-19(8)10(14,15)16)6-3-1-2-4-17-6;/h1-4,6-7H;1-5H;/q-1;;.

What are the key properties of 2-[1,2-bis(trifluoromethyl)imidazol-1-ium-3-id-4-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium?

2-[1,2-bis(trifluoromethyl)imidazol-1-ium-3-id-4-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium has a molecular weight of 663.55 g/mol, XLogP of 5.31, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1,2-bis(trifluoromethyl)imidazol-1-ium-3-id-4-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium is sourced from PubChem (CID 20807183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).