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

C33H21F8IrN8-3 — CID 59757588

About 1-[(2,4-difluorobenzene-6-id-1-yl)methyl]-3-methyl-2H-benzimidazol-1-ium-2-ide;iridium;bis(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;bis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine) (PubChem CID 59757588) has the molecular formula C33H21F8IrN8-3 and a molecular weight of 873.79 g/mol. Its IUPAC name is 1-[(2,4-difluorobenzene-6-id-1-yl)methyl]-3-methyl-2H-benzimidazol-1-ium-2-ide;iridium;bis(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;bis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)
• PubChem CID: 59757588
• Molecular Formula: C33H21F8IrN8-3
• Molecular Weight: 873.79 g/mol
• Exact Mass: 874.14
• IUPAC Name: 1-[(2,4-difluorobenzene-6-id-1-yl)methyl]-3-methyl-2H-benzimidazol-1-ium-2-ide;iridium;bis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)
• SMILES: Cn1[c-][n+](Cc2[c-]cc(F)cc2F)c2ccccc21.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[Ir]
• InChI: InChI=1S/C15H11F2N2.2C9H5F3N3.Ir/c1-18-10-19(15-5-3-2-4-14(15)18)9-11-6-7-12(16)8-13(11)17;2*10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;/h2-5,7-8H,9H2,1H3;2*1-5H;/q3*-1
• InChIKey: RZFJKEKSVYKDAB-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 88.57 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	873.79
LogP ≤ 5	6.63
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;bis(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;bis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine) (CID 59757588) is 1-[(2,4-difluorobenzene-6-id-1-yl)methyl]-3-methyl-2H-benzimidazol-1-ium-2-ide;iridium;bis(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;bis(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;bis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine) is Cn1[c-][n+](Cc2[c-]cc(F)cc2F)c2ccccc21.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.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;bis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)?

The InChIKey is RZFJKEKSVYKDAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F2N2.2C9H5F3N3.Ir/c1-18-10-19(15-5-3-2-4-14(15)18)9-11-6-7-12(16)8-13(11)17;2*10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;/h2-5,7-8H,9H2,1H3;2*1-5H;/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;bis(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;bis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine) has a molecular weight of 873.79 g/mol, XLogP of 6.63, 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;bis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine) is sourced from PubChem (CID 59757588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).