acetonitrile;carbanide;N-(2-diphenylphosphanylphenyl)-1-phenylmethanimine;palladium(2+);tetrafluoroborate

C28H26BF4N2PPd — CID 10995681

IUPACacetonitrile;carbanide;N-(2-diphenylphosphanylphenyl)-1-phenylmethanimine;palladium(2+);tetrafluoroborate
SMILESC(=N/c1ccccc1P(c1ccccc1)c1ccccc1)\c1ccccc1.CC#N.F[B-](F)(F)F.[CH3-].[Pd+2]
InChIInChI=1S/C25H20NP.C2H3N.CH3.BF4.Pd/c1-4-12-21(13-5-1)20-26-24-18-10-11-19-25(24)27(22-14-6-2-7-15-22)23-16-8-3-9-17-23;1-2-3;;2-1(3,4)5;/h1-20H;1H3;1H3;;/q;;2*-1;+2/b26-20+;;;;
InChIKeyJOBZIWFEOBDCFG-PXOCXVJNSA-N
MW614.73 g/mol
LogP7.47
Rot. Bonds5

About acetonitrile;carbanide;N-(2-diphenylphosphanylphenyl)-1-phenylmethanimine;palladium(2+);tetrafluoroborate

acetonitrile;carbanide;N-(2-diphenylphosphanylphenyl)-1-phenylmethanimine;palladium(2+);tetrafluoroborate (PubChem CID 10995681) has the molecular formula C28H26BF4N2PPd and a molecular weight of 614.73 g/mol. Its IUPAC name is acetonitrile;carbanide;N-(2-diphenylphosphanylphenyl)-1-phenylmethanimine;palladium(2+);tetrafluoroborate.

Molecular Properties

Compound Nameacetonitrile;carbanide;N-(2-diphenylphosphanylphenyl)-1-phenylmethanimine;palladium(2+);tetrafluoroborate
PubChem CID10995681
Molecular FormulaC28H26BF4N2PPd
Molecular Weight614.73 g/mol
Exact Mass614.09
IUPAC Nameacetonitrile;carbanide;N-(2-diphenylphosphanylphenyl)-1-phenylmethanimine;palladium(2+);tetrafluoroborate
SMILESC(=N/c1ccccc1P(c1ccccc1)c1ccccc1)\c1ccccc1.CC#N.F[B-](F)(F)F.[CH3-].[Pd+2]
InChIInChI=1S/C25H20NP.C2H3N.CH3.BF4.Pd/c1-4-12-21(13-5-1)20-26-24-18-10-11-19-25(24)27(22-14-6-2-7-15-22)23-16-8-3-9-17-23;1-2-3;;2-1(3,4)5;/h1-20H;1H3;1H3;;/q;;2*-1;+2/b26-20+;;;;
InChIKeyJOBZIWFEOBDCFG-PXOCXVJNSA-N
XLogP7.47
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.73
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetonitrile;carbanide;N-(2-diphenylphosphanylphenyl)-1-phenylmethanimine;palladium(2+);tetrafluoroborate?
The IUPAC name of acetonitrile;carbanide;N-(2-diphenylphosphanylphenyl)-1-phenylmethanimine;palladium(2+);tetrafluoroborate (CID 10995681) is acetonitrile;carbanide;N-(2-diphenylphosphanylphenyl)-1-phenylmethanimine;palladium(2+);tetrafluoroborate.
What is the SMILES notation for acetonitrile;carbanide;N-(2-diphenylphosphanylphenyl)-1-phenylmethanimine;palladium(2+);tetrafluoroborate?
The canonical SMILES for acetonitrile;carbanide;N-(2-diphenylphosphanylphenyl)-1-phenylmethanimine;palladium(2+);tetrafluoroborate is C(=N/c1ccccc1P(c1ccccc1)c1ccccc1)\c1ccccc1.CC#N.F[B-](F)(F)F.[CH3-].[Pd+2].
What is the InChIKey of acetonitrile;carbanide;N-(2-diphenylphosphanylphenyl)-1-phenylmethanimine;palladium(2+);tetrafluoroborate?
The InChIKey is JOBZIWFEOBDCFG-PXOCXVJNSA-N. The full InChI is InChI=1S/C25H20NP.C2H3N.CH3.BF4.Pd/c1-4-12-21(13-5-1)20-26-24-18-10-11-19-25(24)27(22-14-6-2-7-15-22)23-16-8-3-9-17-23;1-2-3;;2-1(3,4)5;/h1-20H;1H3;1H3;;/q;;2*-1;+2/b26-20+;;;;.
What are the key properties of acetonitrile;carbanide;N-(2-diphenylphosphanylphenyl)-1-phenylmethanimine;palladium(2+);tetrafluoroborate?
acetonitrile;carbanide;N-(2-diphenylphosphanylphenyl)-1-phenylmethanimine;palladium(2+);tetrafluoroborate has a molecular weight of 614.73 g/mol, XLogP of 7.47, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;carbanide;N-(2-diphenylphosphanylphenyl)-1-phenylmethanimine;palladium(2+);tetrafluoroborate is sourced from PubChem (CID 10995681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).