2-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-(2-fluoroimidazol-3-id-4-yl)pyridine;iridium

C21H11F7IrN4-2 — CID 20807179

About 2-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-(2-fluoroimidazol-3-id-4-yl)pyridine;iridium

2-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-(2-fluoroimidazol-3-id-4-yl)pyridine;iridium (PubChem CID 20807179) has the molecular formula C21H11F7IrN4-2 and a molecular weight of 644.55 g/mol. Its IUPAC name is 2-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-(2-fluoroimidazol-3-id-4-yl)pyridine;iridium.

Molecular Properties

• Compound Name: 2-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-(2-fluoroimidazol-3-id-4-yl)pyridine;iridium
• PubChem CID: 20807179
• Molecular Formula: C21H11F7IrN4-2
• Molecular Weight: 644.55 g/mol
• Exact Mass: 645.05
• IUPAC Name: 2-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-(2-fluoroimidazol-3-id-4-yl)pyridine;iridium
• SMILES: FC(F)(F)c1c[c-]c(-c2ccccn2)c(C(F)(F)F)c1.Fc1ncc(-c2ccccn2)[n-]1.[Ir]
• InChI: InChI=1S/C13H6F6N.C8H5FN3.Ir/c14-12(15,16)8-4-5-9(10(7-8)13(17,18)19)11-3-1-2-6-20-11;9-8-11-5-7(12-8)6-3-1-2-4-10-6;/h1-4,6-7H;1-5H;/q2*-1
• InChIKey: ZWZUNGWVPDCBSU-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 52.77 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.55
LogP ≤ 5	5.82
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-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-(2-fluoroimidazol-3-id-4-yl)pyridine;iridium?

The IUPAC name of 2-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-(2-fluoroimidazol-3-id-4-yl)pyridine;iridium (CID 20807179) is 2-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-(2-fluoroimidazol-3-id-4-yl)pyridine;iridium.

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

The canonical SMILES for 2-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-(2-fluoroimidazol-3-id-4-yl)pyridine;iridium is FC(F)(F)c1c[c-]c(-c2ccccn2)c(C(F)(F)F)c1.Fc1ncc(-c2ccccn2)[n-]1.[Ir].

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

The InChIKey is ZWZUNGWVPDCBSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6F6N.C8H5FN3.Ir/c14-12(15,16)8-4-5-9(10(7-8)13(17,18)19)11-3-1-2-6-20-11;9-8-11-5-7(12-8)6-3-1-2-4-10-6;/h1-4,6-7H;1-5H;/q2*-1;.

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

2-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-(2-fluoroimidazol-3-id-4-yl)pyridine;iridium has a molecular weight of 644.55 g/mol, XLogP of 5.82, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-(2-fluoroimidazol-3-id-4-yl)pyridine;iridium is sourced from PubChem (CID 20807179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).