3,5-dimethyl-1-phenylpyrazole;3,5-dimethyl-2-phenylpyrazol-2-ium-1-ide;iridium;2-[5-[4-(trifluoromethyl)phenyl]-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine

C36H30F3IrN8-3 — CID 58855106

About 3,5-dimethyl-1-phenylpyrazole;3,5-dimethyl-2-phenylpyrazol-2-ium-1-ide;iridium;2-[5-[4-(trifluoromethyl)phenyl]-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine

3,5-dimethyl-1-phenylpyrazole;3,5-dimethyl-2-phenylpyrazol-2-ium-1-ide;iridium;2-[5-[4-(trifluoromethyl)phenyl]-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine (PubChem CID 58855106) has the molecular formula C36H30F3IrN8-3 and a molecular weight of 823.90 g/mol. Its IUPAC name is 3,5-dimethyl-1-phenylpyrazole;3,5-dimethyl-2-phenylpyrazol-2-ium-1-ide;iridium;2-[5-[4-(trifluoromethyl)phenyl]-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine.

Molecular Properties

• Compound Name: 3,5-dimethyl-1-phenylpyrazole;3,5-dimethyl-2-phenylpyrazol-2-ium-1-ide;iridium;2-[5-[4-(trifluoromethyl)phenyl]-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
• PubChem CID: 58855106
• Molecular Formula: C36H30F3IrN8-3
• Molecular Weight: 823.90 g/mol
• Exact Mass: 824.22
• IUPAC Name: 3,5-dimethyl-1-phenylpyrazole;3,5-dimethyl-2-phenylpyrazol-2-ium-1-ide;iridium;2-[5-[4-(trifluoromethyl)phenyl]-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
• SMILES: Cc1cc(C)[n+](-c2[c-]cccc2)[n-]1.Cc1cc(C)n(-c2[c-]cccc2)n1.FC(F)(F)c1ccc(-c2n[n-]c(-c3ccccn3)n2)cc1.[Ir]
• InChI: InChI=1S/C14H8F3N4.2C11H11N2.Ir/c15-14(16,17)10-6-4-9(5-7-10)12-19-13(21-20-12)11-3-1-2-8-18-11;2*1-9-8-10(2)13(12-9)11-6-4-3-5-7-11;/h1-8H;2*3-6,8H,1-2H3;/q3*-1
• InChIKey: ZQRLKAIDBMDVQP-UHFFFAOYSA-N
• XLogP: 6.81
• 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	823.90
LogP ≤ 5	6.81
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 3,5-dimethyl-1-phenylpyrazole;3,5-dimethyl-2-phenylpyrazol-2-ium-1-ide;iridium;2-[5-[4-(trifluoromethyl)phenyl]-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?

The IUPAC name of 3,5-dimethyl-1-phenylpyrazole;3,5-dimethyl-2-phenylpyrazol-2-ium-1-ide;iridium;2-[5-[4-(trifluoromethyl)phenyl]-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine (CID 58855106) is 3,5-dimethyl-1-phenylpyrazole;3,5-dimethyl-2-phenylpyrazol-2-ium-1-ide;iridium;2-[5-[4-(trifluoromethyl)phenyl]-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine.

What is the SMILES notation for 3,5-dimethyl-1-phenylpyrazole;3,5-dimethyl-2-phenylpyrazol-2-ium-1-ide;iridium;2-[5-[4-(trifluoromethyl)phenyl]-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?

The canonical SMILES for 3,5-dimethyl-1-phenylpyrazole;3,5-dimethyl-2-phenylpyrazol-2-ium-1-ide;iridium;2-[5-[4-(trifluoromethyl)phenyl]-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine is Cc1cc(C)[n+](-c2[c-]cccc2)[n-]1.Cc1cc(C)n(-c2[c-]cccc2)n1.FC(F)(F)c1ccc(-c2n[n-]c(-c3ccccn3)n2)cc1.[Ir].

What is the InChIKey of 3,5-dimethyl-1-phenylpyrazole;3,5-dimethyl-2-phenylpyrazol-2-ium-1-ide;iridium;2-[5-[4-(trifluoromethyl)phenyl]-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?

The InChIKey is ZQRLKAIDBMDVQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F3N4.2C11H11N2.Ir/c15-14(16,17)10-6-4-9(5-7-10)12-19-13(21-20-12)11-3-1-2-8-18-11;2*1-9-8-10(2)13(12-9)11-6-4-3-5-7-11;/h1-8H;2*3-6,8H,1-2H3;/q3*-1;.

What are the key properties of 3,5-dimethyl-1-phenylpyrazole;3,5-dimethyl-2-phenylpyrazol-2-ium-1-ide;iridium;2-[5-[4-(trifluoromethyl)phenyl]-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?

3,5-dimethyl-1-phenylpyrazole;3,5-dimethyl-2-phenylpyrazol-2-ium-1-ide;iridium;2-[5-[4-(trifluoromethyl)phenyl]-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine has a molecular weight of 823.90 g/mol, XLogP of 6.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dimethyl-1-phenylpyrazole;3,5-dimethyl-2-phenylpyrazol-2-ium-1-ide;iridium;2-[5-[4-(trifluoromethyl)phenyl]-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine is sourced from PubChem (CID 58855106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).