acetonitrile;diphenyl-[[3-(phenylsulfanylmethyl)benzene-2-id-1-yl]methyl]phosphane;palladium(2+);tetrafluoroborate

C28H25BF4NPPdS — CID 24894845

IUPACacetonitrile;diphenyl-[[3-(phenylsulfanylmethyl)benzene-2-id-1-yl]methyl]phosphane;palladium(2+);tetrafluoroborate
SMILESCC#N.F[B-](F)(F)F.[Pd+2].[c-]1c(CSc2ccccc2)cccc1CP(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H22PS.C2H3N.BF4.Pd/c1-4-13-24(14-5-1)27(25-15-6-2-7-16-25)20-22-11-10-12-23(19-22)21-28-26-17-8-3-9-18-26;1-2-3;2-1(3,4)5;/h1-18H,20-21H2;1H3;;/q-1;;-1;+2
InChIKeyRQJDBVXKHYWALE-UHFFFAOYSA-N
MW631.78 g/mol
LogP8.24
Rot. Bonds7

About acetonitrile;diphenyl-[[3-(phenylsulfanylmethyl)benzene-2-id-1-yl]methyl]phosphane;palladium(2+);tetrafluoroborate

acetonitrile;diphenyl-[[3-(phenylsulfanylmethyl)benzene-2-id-1-yl]methyl]phosphane;palladium(2+);tetrafluoroborate (PubChem CID 24894845) has the molecular formula C28H25BF4NPPdS and a molecular weight of 631.78 g/mol. Its IUPAC name is acetonitrile;diphenyl-[[3-(phenylsulfanylmethyl)benzene-2-id-1-yl]methyl]phosphane;palladium(2+);tetrafluoroborate.

Molecular Properties

Compound Nameacetonitrile;diphenyl-[[3-(phenylsulfanylmethyl)benzene-2-id-1-yl]methyl]phosphane;palladium(2+);tetrafluoroborate
PubChem CID24894845
Molecular FormulaC28H25BF4NPPdS
Molecular Weight631.78 g/mol
Exact Mass631.05
IUPAC Nameacetonitrile;diphenyl-[[3-(phenylsulfanylmethyl)benzene-2-id-1-yl]methyl]phosphane;palladium(2+);tetrafluoroborate
SMILESCC#N.F[B-](F)(F)F.[Pd+2].[c-]1c(CSc2ccccc2)cccc1CP(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H22PS.C2H3N.BF4.Pd/c1-4-13-24(14-5-1)27(25-15-6-2-7-16-25)20-22-11-10-12-23(19-22)21-28-26-17-8-3-9-18-26;1-2-3;2-1(3,4)5;/h1-18H,20-21H2;1H3;;/q-1;;-1;+2
InChIKeyRQJDBVXKHYWALE-UHFFFAOYSA-N
XLogP8.24
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.78
LogP ≤ 58.24
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': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

bis(acetonitrile);2-methylsulfanylethyl(diphenyl)phosphane;palladium(2+);ditetrafluoroborate
CID 11308073
bis(acetonitrile);N,N-bis(diphenylphosphanylmethyl)aniline;palladium(2+);ditetrafluoroborate
CID 18692455
bis(acetonitrile);bis(copper(1+));tris(2-diphenylphosphanylethyl(diphenyl)phosphane);diperchlorate
CID 11982236
bis(acetonitrile);bis(copper(1+));bis(2-diphenylphosphanylethyl(diphenyl)phosphane);perchlorate
CID 10441227
pentakis(acetonitrile);bis(copper(1+));2-diphenylphosphanylethyl(diphenyl)phosphane;perchlorate
CID 10395690
diphenyl-[[3-(phenylsulfanylmethyl)phenyl]methyl]phosphane
CID 24894846
bis(acetonitrile);3-diphenylphosphanylpropyl(diphenyl)phosphane;palladium(2+);bis(tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide)
CID 11982150
acetonitrile;rhodium;tris(diphenylphosphanylmethyl)-phenylboranuide
CID 51050604
bis(4-diphenylphosphanylbutyl(diphenyl)phosphane);platinum;ditetrafluoroborate;dihydrate
CID 10996904
acetonitrile;phenylsulfanylbenzene
CID 175483964
bis(benzonitrile);3-diphenylphosphanylpropyl(diphenyl)phosphane;platinum(2+);ditetrafluoroborate
CID 11320626
2-diphenylphosphanylethylazanium tetrafluoroborate
CID 71463643

Frequently Asked Questions

What is the IUPAC name of acetonitrile;diphenyl-[[3-(phenylsulfanylmethyl)benzene-2-id-1-yl]methyl]phosphane;palladium(2+);tetrafluoroborate?
The IUPAC name of acetonitrile;diphenyl-[[3-(phenylsulfanylmethyl)benzene-2-id-1-yl]methyl]phosphane;palladium(2+);tetrafluoroborate (CID 24894845) is acetonitrile;diphenyl-[[3-(phenylsulfanylmethyl)benzene-2-id-1-yl]methyl]phosphane;palladium(2+);tetrafluoroborate.
What is the SMILES notation for acetonitrile;diphenyl-[[3-(phenylsulfanylmethyl)benzene-2-id-1-yl]methyl]phosphane;palladium(2+);tetrafluoroborate?
The canonical SMILES for acetonitrile;diphenyl-[[3-(phenylsulfanylmethyl)benzene-2-id-1-yl]methyl]phosphane;palladium(2+);tetrafluoroborate is CC#N.F[B-](F)(F)F.[Pd+2].[c-]1c(CSc2ccccc2)cccc1CP(c1ccccc1)c1ccccc1.
What is the InChIKey of acetonitrile;diphenyl-[[3-(phenylsulfanylmethyl)benzene-2-id-1-yl]methyl]phosphane;palladium(2+);tetrafluoroborate?
The InChIKey is RQJDBVXKHYWALE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22PS.C2H3N.BF4.Pd/c1-4-13-24(14-5-1)27(25-15-6-2-7-16-25)20-22-11-10-12-23(19-22)21-28-26-17-8-3-9-18-26;1-2-3;2-1(3,4)5;/h1-18H,20-21H2;1H3;;/q-1;;-1;+2.
What are the key properties of acetonitrile;diphenyl-[[3-(phenylsulfanylmethyl)benzene-2-id-1-yl]methyl]phosphane;palladium(2+);tetrafluoroborate?
acetonitrile;diphenyl-[[3-(phenylsulfanylmethyl)benzene-2-id-1-yl]methyl]phosphane;palladium(2+);tetrafluoroborate has a molecular weight of 631.78 g/mol, XLogP of 8.24, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;diphenyl-[[3-(phenylsulfanylmethyl)benzene-2-id-1-yl]methyl]phosphane;palladium(2+);tetrafluoroborate is sourced from PubChem (CID 24894845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).