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

C32H22F3IrN8-3 — CID 58855107

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

iridium;1-phenylpyrazole;2-phenylpyrazol-2-ium-1-ide;2-[5-[4-(trifluoromethyl)phenyl]-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine (PubChem CID 58855107) has the molecular formula C32H22F3IrN8-3 and a molecular weight of 767.80 g/mol. Its IUPAC name is iridium;1-phenylpyrazole;2-phenylpyrazol-2-ium-1-ide;2-[5-[4-(trifluoromethyl)phenyl]-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine.

Molecular Properties

• Compound Name: iridium;1-phenylpyrazole;2-phenylpyrazol-2-ium-1-ide;2-[5-[4-(trifluoromethyl)phenyl]-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
• PubChem CID: 58855107
• Molecular Formula: C32H22F3IrN8-3
• Molecular Weight: 767.80 g/mol
• Exact Mass: 768.16
• IUPAC Name: iridium;1-phenylpyrazole;2-phenylpyrazol-2-ium-1-ide;2-[5-[4-(trifluoromethyl)phenyl]-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
• SMILES: FC(F)(F)c1ccc(-c2n[n-]c(-c3ccccn3)n2)cc1.[Ir].[c-]1ccccc1-[n+]1ccc[n-]1.[c-]1ccccc1-n1cccn1
• InChI: InChI=1S/C14H8F3N4.2C9H7N2.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*1-2-5-9(6-3-1)11-8-4-7-10-11;/h1-8H;2*1-5,7-8H;/q3*-1
• InChIKey: IMUHMBBRRZLRJC-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 88.57 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.80
LogP ≤ 5	5.57
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 iridium;1-phenylpyrazole;2-phenylpyrazol-2-ium-1-ide;2-[5-[4-(trifluoromethyl)phenyl]-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?

The IUPAC name of iridium;1-phenylpyrazole;2-phenylpyrazol-2-ium-1-ide;2-[5-[4-(trifluoromethyl)phenyl]-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine (CID 58855107) is iridium;1-phenylpyrazole;2-phenylpyrazol-2-ium-1-ide;2-[5-[4-(trifluoromethyl)phenyl]-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine.

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

The canonical SMILES for iridium;1-phenylpyrazole;2-phenylpyrazol-2-ium-1-ide;2-[5-[4-(trifluoromethyl)phenyl]-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine is FC(F)(F)c1ccc(-c2n[n-]c(-c3ccccn3)n2)cc1.[Ir].[c-]1ccccc1-[n+]1ccc[n-]1.[c-]1ccccc1-n1cccn1.

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

The InChIKey is IMUHMBBRRZLRJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F3N4.2C9H7N2.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*1-2-5-9(6-3-1)11-8-4-7-10-11;/h1-8H;2*1-5,7-8H;/q3*-1;.

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

iridium;1-phenylpyrazole;2-phenylpyrazol-2-ium-1-ide;2-[5-[4-(trifluoromethyl)phenyl]-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine has a molecular weight of 767.80 g/mol, XLogP of 5.57, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for iridium;1-phenylpyrazole;2-phenylpyrazol-2-ium-1-ide;2-[5-[4-(trifluoromethyl)phenyl]-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine is sourced from PubChem (CID 58855107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).