diphenyl(phenylmethyl)phosphanium;iridium;3-methyl-5-phenylpyrazol-1-ide;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine

C38H30F3IrN5P-3 — CID 58567860

About diphenyl(phenylmethyl)phosphanium;iridium;3-methyl-5-phenylpyrazol-1-ide;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine

diphenyl(phenylmethyl)phosphanium;iridium;3-methyl-5-phenylpyrazol-1-ide;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine (PubChem CID 58567860) has the molecular formula C38H30F3IrN5P-3 and a molecular weight of 836.88 g/mol. Its IUPAC name is diphenyl(phenylmethyl)phosphanium;iridium;3-methyl-5-phenylpyrazol-1-ide;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine.

Molecular Properties

• Compound Name: diphenyl(phenylmethyl)phosphanium;iridium;3-methyl-5-phenylpyrazol-1-ide;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
• PubChem CID: 58567860
• Molecular Formula: C38H30F3IrN5P-3
• Molecular Weight: 836.88 g/mol
• Exact Mass: 837.18
• IUPAC Name: diphenyl(phenylmethyl)phosphanium;iridium;3-methyl-5-phenylpyrazol-1-ide;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
• SMILES: Cc1cc(-c2[c-]cccc2)[n-]n1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[Ir].[c-]1ccccc1C[PH+](c1ccccc1)c1ccccc1
• InChI: InChI=1S/C19H16P.C10H8N2.C9H5F3N3.Ir/c1-4-10-17(11-5-1)16-20(18-12-6-2-7-13-18)19-14-8-3-9-15-19;1-8-7-10(12-11-8)9-5-3-2-4-6-9;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;/h1-10,12-15H,16H2;2-5,7H,1H3;1-5H;/q-1;-2;-1;/p+1
• InChIKey: PXCDXJVSPJXLRE-UHFFFAOYSA-O
• XLogP: 7.78
• TPSA: 66.87 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	836.88
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diphenyl(phenylmethyl)phosphanium;iridium;3-methyl-5-phenylpyrazol-1-ide;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?

The IUPAC name of diphenyl(phenylmethyl)phosphanium;iridium;3-methyl-5-phenylpyrazol-1-ide;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine (CID 58567860) is diphenyl(phenylmethyl)phosphanium;iridium;3-methyl-5-phenylpyrazol-1-ide;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine.

What is the SMILES notation for diphenyl(phenylmethyl)phosphanium;iridium;3-methyl-5-phenylpyrazol-1-ide;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?

The canonical SMILES for diphenyl(phenylmethyl)phosphanium;iridium;3-methyl-5-phenylpyrazol-1-ide;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine is Cc1cc(-c2[c-]cccc2)[n-]n1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[Ir].[c-]1ccccc1C[PH+](c1ccccc1)c1ccccc1.

What is the InChIKey of diphenyl(phenylmethyl)phosphanium;iridium;3-methyl-5-phenylpyrazol-1-ide;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?

The InChIKey is PXCDXJVSPJXLRE-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H16P.C10H8N2.C9H5F3N3.Ir/c1-4-10-17(11-5-1)16-20(18-12-6-2-7-13-18)19-14-8-3-9-15-19;1-8-7-10(12-11-8)9-5-3-2-4-6-9;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;/h1-10,12-15H,16H2;2-5,7H,1H3;1-5H;/q-1;-2;-1;/p+1.

What are the key properties of diphenyl(phenylmethyl)phosphanium;iridium;3-methyl-5-phenylpyrazol-1-ide;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?

diphenyl(phenylmethyl)phosphanium;iridium;3-methyl-5-phenylpyrazol-1-ide;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine has a molecular weight of 836.88 g/mol, XLogP of 7.78, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for diphenyl(phenylmethyl)phosphanium;iridium;3-methyl-5-phenylpyrazol-1-ide;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine is sourced from PubChem (CID 58567860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).