1-[(2,4-difluoro-6-methanidylphenyl)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

C34H26F5IrN8-3 — CID 58567816

About 1-[(2,4-difluoro-6-methanidylphenyl)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-difluoro-6-methanidylphenyl)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 58567816) has the molecular formula C34H26F5IrN8-3 and a molecular weight of 833.84 g/mol. Its IUPAC name is 1-[(2,4-difluoro-6-methanidylphenyl)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-difluoro-6-methanidylphenyl)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: 58567816
• Molecular Formula: C34H26F5IrN8-3
• Molecular Weight: 833.84 g/mol
• Exact Mass: 834.18
• IUPAC Name: 1-[(2,4-difluoro-6-methanidylphenyl)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.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[CH2-]c1cc(F)cc(F)c1C[n+]1[c-]n(C)c2ccccc21.[Ir]
• InChI: InChI=1S/C16H13F2N2.C9H5F3N3.C9H8N3.Ir/c1-11-7-12(17)8-14(18)13(11)9-20-10-19(2)15-5-3-4-6-16(15)20;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;/h3-8H,1,9H2,2H3;1-5H;2-6H,1H3;/q3*-1
• InChIKey: OMNIKYDNACIVNT-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 88.57 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	833.84
LogP ≤ 5	6.30
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-difluoro-6-methanidylphenyl)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-difluoro-6-methanidylphenyl)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 58567816) is 1-[(2,4-difluoro-6-methanidylphenyl)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-difluoro-6-methanidylphenyl)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-difluoro-6-methanidylphenyl)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.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[CH2-]c1cc(F)cc(F)c1C[n+]1[c-]n(C)c2ccccc21.[Ir].

What is the InChIKey of 1-[(2,4-difluoro-6-methanidylphenyl)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 OMNIKYDNACIVNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2N2.C9H5F3N3.C9H8N3.Ir/c1-11-7-12(17)8-14(18)13(11)9-20-10-19(2)15-5-3-4-6-16(15)20;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;/h3-8H,1,9H2,2H3;1-5H;2-6H,1H3;/q3*-1;.

What are the key properties of 1-[(2,4-difluoro-6-methanidylphenyl)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-difluoro-6-methanidylphenyl)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 833.84 g/mol, XLogP of 6.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2,4-difluoro-6-methanidylphenyl)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 58567816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).