iridium(3+);2-[2-methyl-3-(trifluoromethyl)pyrazol-2-ium-1-id-5-yl]-6-phenylpyridine;2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-6-phenylpyridine

C32H22F6IrN6+ — CID 140880071

About iridium(3+);2-[2-methyl-3-(trifluoromethyl)pyrazol-2-ium-1-id-5-yl]-6-phenylpyridine;2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-6-phenylpyridine

iridium(3+);2-[2-methyl-3-(trifluoromethyl)pyrazol-2-ium-1-id-5-yl]-6-phenylpyridine;2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-6-phenylpyridine (PubChem CID 140880071) has the molecular formula C32H22F6IrN6+ and a molecular weight of 796.78 g/mol. Its IUPAC name is iridium(3+);2-[2-methyl-3-(trifluoromethyl)pyrazol-2-ium-1-id-5-yl]-6-phenylpyridine;2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-6-phenylpyridine.

Molecular Properties

• Compound Name: iridium(3+);2-[2-methyl-3-(trifluoromethyl)pyrazol-2-ium-1-id-5-yl]-6-phenylpyridine;2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-6-phenylpyridine
• PubChem CID: 140880071
• Molecular Formula: C32H22F6IrN6+
• Molecular Weight: 796.78 g/mol
• Exact Mass: 797.14
• IUPAC Name: iridium(3+);2-[2-methyl-3-(trifluoromethyl)pyrazol-2-ium-1-id-5-yl]-6-phenylpyridine;2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-6-phenylpyridine
• SMILES: C[n+]1[n-]c(-c2cccc(-c3[c-]cccc3)n2)cc1C(F)(F)F.Cn1nc(-c2cccc(-c3[c-]cccc3)n2)cc1C(F)(F)F.[Ir+3]
• InChI: InChI=1S/2C16H11F3N3.Ir/c2*1-22-15(16(17,18)19)10-14(21-22)13-9-5-8-12(20-13)11-6-3-2-4-7-11;/h2*2-6,8-10H,1H3;/q2*-1;+3
• InChIKey: KUKLQKLOIMNGEG-UHFFFAOYSA-N
• XLogP: 6.98
• TPSA: 61.58 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	796.78
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 iridium(3+);2-[2-methyl-3-(trifluoromethyl)pyrazol-2-ium-1-id-5-yl]-6-phenylpyridine;2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-6-phenylpyridine?

The IUPAC name of iridium(3+);2-[2-methyl-3-(trifluoromethyl)pyrazol-2-ium-1-id-5-yl]-6-phenylpyridine;2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-6-phenylpyridine (CID 140880071) is iridium(3+);2-[2-methyl-3-(trifluoromethyl)pyrazol-2-ium-1-id-5-yl]-6-phenylpyridine;2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-6-phenylpyridine.

What is the SMILES notation for iridium(3+);2-[2-methyl-3-(trifluoromethyl)pyrazol-2-ium-1-id-5-yl]-6-phenylpyridine;2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-6-phenylpyridine?

The canonical SMILES for iridium(3+);2-[2-methyl-3-(trifluoromethyl)pyrazol-2-ium-1-id-5-yl]-6-phenylpyridine;2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-6-phenylpyridine is C[n+]1[n-]c(-c2cccc(-c3[c-]cccc3)n2)cc1C(F)(F)F.Cn1nc(-c2cccc(-c3[c-]cccc3)n2)cc1C(F)(F)F.[Ir+3].

What is the InChIKey of iridium(3+);2-[2-methyl-3-(trifluoromethyl)pyrazol-2-ium-1-id-5-yl]-6-phenylpyridine;2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-6-phenylpyridine?

The InChIKey is KUKLQKLOIMNGEG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H11F3N3.Ir/c2*1-22-15(16(17,18)19)10-14(21-22)13-9-5-8-12(20-13)11-6-3-2-4-7-11;/h2*2-6,8-10H,1H3;/q2*-1;+3.

What are the key properties of iridium(3+);2-[2-methyl-3-(trifluoromethyl)pyrazol-2-ium-1-id-5-yl]-6-phenylpyridine;2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-6-phenylpyridine?

iridium(3+);2-[2-methyl-3-(trifluoromethyl)pyrazol-2-ium-1-id-5-yl]-6-phenylpyridine;2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-6-phenylpyridine has a molecular weight of 796.78 g/mol, XLogP of 6.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for iridium(3+);2-[2-methyl-3-(trifluoromethyl)pyrazol-2-ium-1-id-5-yl]-6-phenylpyridine;2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-6-phenylpyridine is sourced from PubChem (CID 140880071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).