1-[(2,4-difluorobenzene-6-id-1-yl)methyl]-3-methyl-2H-benzimidazol-1-ium-2-ide;iridium;2-(5-methylpyrazol-2-id-3-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine

C33H24F5IrN8-3 — CID 58567864

About 1-[(2,4-difluorobenzene-6-id-1-yl)methyl]-3-methyl-2H-benzimidazol-1-ium-2-ide;iridium;2-(5-methylpyrazol-2-id-3-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine

1-[(2,4-difluorobenzene-6-id-1-yl)methyl]-3-methyl-2H-benzimidazol-1-ium-2-ide;iridium;2-(5-methylpyrazol-2-id-3-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine (PubChem CID 58567864) has the molecular formula C33H24F5IrN8-3 and a molecular weight of 819.82 g/mol. Its IUPAC name is 1-[(2,4-difluorobenzene-6-id-1-yl)methyl]-3-methyl-2H-benzimidazol-1-ium-2-ide;iridium;2-(5-methylpyrazol-2-id-3-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine.

Molecular Properties

• Compound Name: 1-[(2,4-difluorobenzene-6-id-1-yl)methyl]-3-methyl-2H-benzimidazol-1-ium-2-ide;iridium;2-(5-methylpyrazol-2-id-3-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
• PubChem CID: 58567864
• Molecular Formula: C33H24F5IrN8-3
• Molecular Weight: 819.82 g/mol
• Exact Mass: 820.17
• IUPAC Name: 1-[(2,4-difluorobenzene-6-id-1-yl)methyl]-3-methyl-2H-benzimidazol-1-ium-2-ide;iridium;2-(5-methylpyrazol-2-id-3-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
• SMILES: Cc1cc(-c2ccccn2)[n-]n1.Cn1[c-][n+](Cc2[c-]cc(F)cc2F)c2ccccc21.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[Ir]
• InChI: InChI=1S/C15H11F2N2.C9H5F3N3.C9H8N3.Ir/c1-18-10-19(15-5-3-2-4-14(15)18)9-11-6-7-12(16)8-13(11)17;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;1-7-6-9(12-11-7)8-4-2-3-5-10-8;/h2-5,7-8H,9H2,1H3;1-5H;2-6H,1H3;/q3*-1
• InChIKey: BUVZKDDVSLZEAX-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 88.57 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	819.82
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 1-[(2,4-difluorobenzene-6-id-1-yl)methyl]-3-methyl-2H-benzimidazol-1-ium-2-ide;iridium;2-(5-methylpyrazol-2-id-3-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?

The IUPAC name of 1-[(2,4-difluorobenzene-6-id-1-yl)methyl]-3-methyl-2H-benzimidazol-1-ium-2-ide;iridium;2-(5-methylpyrazol-2-id-3-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine (CID 58567864) is 1-[(2,4-difluorobenzene-6-id-1-yl)methyl]-3-methyl-2H-benzimidazol-1-ium-2-ide;iridium;2-(5-methylpyrazol-2-id-3-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine.

What is the SMILES notation for 1-[(2,4-difluorobenzene-6-id-1-yl)methyl]-3-methyl-2H-benzimidazol-1-ium-2-ide;iridium;2-(5-methylpyrazol-2-id-3-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?

The canonical SMILES for 1-[(2,4-difluorobenzene-6-id-1-yl)methyl]-3-methyl-2H-benzimidazol-1-ium-2-ide;iridium;2-(5-methylpyrazol-2-id-3-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine is Cc1cc(-c2ccccn2)[n-]n1.Cn1[c-][n+](Cc2[c-]cc(F)cc2F)c2ccccc21.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[Ir].

What is the InChIKey of 1-[(2,4-difluorobenzene-6-id-1-yl)methyl]-3-methyl-2H-benzimidazol-1-ium-2-ide;iridium;2-(5-methylpyrazol-2-id-3-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?

The InChIKey is BUVZKDDVSLZEAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F2N2.C9H5F3N3.C9H8N3.Ir/c1-18-10-19(15-5-3-2-4-14(15)18)9-11-6-7-12(16)8-13(11)17;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;1-7-6-9(12-11-7)8-4-2-3-5-10-8;/h2-5,7-8H,9H2,1H3;1-5H;2-6H,1H3;/q3*-1;.

What are the key properties of 1-[(2,4-difluorobenzene-6-id-1-yl)methyl]-3-methyl-2H-benzimidazol-1-ium-2-ide;iridium;2-(5-methylpyrazol-2-id-3-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?

1-[(2,4-difluorobenzene-6-id-1-yl)methyl]-3-methyl-2H-benzimidazol-1-ium-2-ide;iridium;2-(5-methylpyrazol-2-id-3-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine has a molecular weight of 819.82 g/mol, XLogP of 5.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2,4-difluorobenzene-6-id-1-yl)methyl]-3-methyl-2H-benzimidazol-1-ium-2-ide;iridium;2-(5-methylpyrazol-2-id-3-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine is sourced from PubChem (CID 58567864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).