diphenyl(phenylmethyl)phosphanium;iridium(3+);2-(5-methylpyrazol-2-id-3-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine

C37H30F3IrN6P+ — CID 58567852

IUPACdiphenyl(phenylmethyl)phosphanium;iridium(3+);2-(5-methylpyrazol-2-id-3-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
SMILESCc1cc(-c2ccccn2)[n-]n1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[Ir+3].[c-]1ccccc1C[PH+](c1ccccc1)c1ccccc1
InChIInChI=1S/C19H16P.C9H5F3N3.C9H8N3.Ir/c1-4-10-17(11-5-1)16-20(18-12-6-2-7-13-18)19-14-8-3-9-15-19;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;1-7-6-9(12-11-7)8-4-2-3-5-10-8;/h1-10,12-15H,16H2;1-5H;2-6H,1H3;/q3*-1;+3/p+1
InChIKeyQMNKVIGXNDNBIT-UHFFFAOYSA-O
MW838.87 g/mol
LogP7.38
Rot. Bonds6

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

diphenyl(phenylmethyl)phosphanium;iridium(3+);2-(5-methylpyrazol-2-id-3-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine (PubChem CID 58567852) has the molecular formula C37H30F3IrN6P+ and a molecular weight of 838.87 g/mol. Its IUPAC name is diphenyl(phenylmethyl)phosphanium;iridium(3+);2-(5-methylpyrazol-2-id-3-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine.

Molecular Properties

Compound Namediphenyl(phenylmethyl)phosphanium;iridium(3+);2-(5-methylpyrazol-2-id-3-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
PubChem CID58567852
Molecular FormulaC37H30F3IrN6P+
Molecular Weight838.87 g/mol
Exact Mass839.18
IUPAC Namediphenyl(phenylmethyl)phosphanium;iridium(3+);2-(5-methylpyrazol-2-id-3-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
SMILESCc1cc(-c2ccccn2)[n-]n1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[Ir+3].[c-]1ccccc1C[PH+](c1ccccc1)c1ccccc1
InChIInChI=1S/C19H16P.C9H5F3N3.C9H8N3.Ir/c1-4-10-17(11-5-1)16-20(18-12-6-2-7-13-18)19-14-8-3-9-15-19;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;1-7-6-9(12-11-7)8-4-2-3-5-10-8;/h1-10,12-15H,16H2;1-5H;2-6H,1H3;/q3*-1;+3/p+1
InChIKeyQMNKVIGXNDNBIT-UHFFFAOYSA-O
XLogP7.38
TPSA79.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500838.87
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of diphenyl(phenylmethyl)phosphanium;iridium(3+);2-(5-methylpyrazol-2-id-3-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?
The IUPAC name of diphenyl(phenylmethyl)phosphanium;iridium(3+);2-(5-methylpyrazol-2-id-3-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine (CID 58567852) is diphenyl(phenylmethyl)phosphanium;iridium(3+);2-(5-methylpyrazol-2-id-3-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine.
What is the SMILES notation for diphenyl(phenylmethyl)phosphanium;iridium(3+);2-(5-methylpyrazol-2-id-3-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?
The canonical SMILES for diphenyl(phenylmethyl)phosphanium;iridium(3+);2-(5-methylpyrazol-2-id-3-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine is Cc1cc(-c2ccccn2)[n-]n1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[Ir+3].[c-]1ccccc1C[PH+](c1ccccc1)c1ccccc1.
What is the InChIKey of diphenyl(phenylmethyl)phosphanium;iridium(3+);2-(5-methylpyrazol-2-id-3-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?
The InChIKey is QMNKVIGXNDNBIT-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H16P.C9H5F3N3.C9H8N3.Ir/c1-4-10-17(11-5-1)16-20(18-12-6-2-7-13-18)19-14-8-3-9-15-19;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;1-7-6-9(12-11-7)8-4-2-3-5-10-8;/h1-10,12-15H,16H2;1-5H;2-6H,1H3;/q3*-1;+3/p+1.
What are the key properties of diphenyl(phenylmethyl)phosphanium;iridium(3+);2-(5-methylpyrazol-2-id-3-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?
diphenyl(phenylmethyl)phosphanium;iridium(3+);2-(5-methylpyrazol-2-id-3-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine has a molecular weight of 838.87 g/mol, XLogP of 7.38, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diphenyl(phenylmethyl)phosphanium;iridium(3+);2-(5-methylpyrazol-2-id-3-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine is sourced from PubChem (CID 58567852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).