bis(acetonitrile);2-methylsulfanylethyl(diphenyl)phosphane;palladium(2+);ditetrafluoroborate

C19H23B2F8N2PPdS — CID 11308073

IUPACbis(acetonitrile);2-methylsulfanylethyl(diphenyl)phosphane;palladium(2+);ditetrafluoroborate
SMILESCC#N.CC#N.CSCCP(c1ccccc1)c1ccccc1.F[B-](F)(F)F.F[B-](F)(F)F.[Pd+2]
InChIInChI=1S/C15H17PS.2C2H3N.2BF4.Pd/c1-17-13-12-16(14-8-4-2-5-9-14)15-10-6-3-7-11-15;2*1-2-3;2*2-1(3,4)5;/h2-11H,12-13H2,1H3;2*1H3;;;/q;;;2*-1;+2
InChIKeyUUFGBZJAVFNNCX-UHFFFAOYSA-N
MW622.48 g/mol
LogP7.14
Rot. Bonds5

About bis(acetonitrile);2-methylsulfanylethyl(diphenyl)phosphane;palladium(2+);ditetrafluoroborate

bis(acetonitrile);2-methylsulfanylethyl(diphenyl)phosphane;palladium(2+);ditetrafluoroborate (PubChem CID 11308073) has the molecular formula C19H23B2F8N2PPdS and a molecular weight of 622.48 g/mol. Its IUPAC name is bis(acetonitrile);2-methylsulfanylethyl(diphenyl)phosphane;palladium(2+);ditetrafluoroborate.

Molecular Properties

Compound Namebis(acetonitrile);2-methylsulfanylethyl(diphenyl)phosphane;palladium(2+);ditetrafluoroborate
PubChem CID11308073
Molecular FormulaC19H23B2F8N2PPdS
Molecular Weight622.48 g/mol
Exact Mass622.04
IUPAC Namebis(acetonitrile);2-methylsulfanylethyl(diphenyl)phosphane;palladium(2+);ditetrafluoroborate
SMILESCC#N.CC#N.CSCCP(c1ccccc1)c1ccccc1.F[B-](F)(F)F.F[B-](F)(F)F.[Pd+2]
InChIInChI=1S/C15H17PS.2C2H3N.2BF4.Pd/c1-17-13-12-16(14-8-4-2-5-9-14)15-10-6-3-7-11-15;2*1-2-3;2*2-1(3,4)5;/h2-11H,12-13H2,1H3;2*1H3;;;/q;;;2*-1;+2
InChIKeyUUFGBZJAVFNNCX-UHFFFAOYSA-N
XLogP7.14
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.48
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 18692455
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CID 11982150
bis(4-diphenylphosphanylbutyl(diphenyl)phosphane);platinum;ditetrafluoroborate;dihydrate
CID 10996904
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
bis(acetonitrile);bis(copper(1+));tris(2-diphenylphosphanylethyl(diphenyl)phosphane);diperchlorate
CID 11982236
2-diphenylphosphanylethylazanium tetrafluoroborate
CID 71463643
bis(benzonitrile);3-diphenylphosphanylpropyl(diphenyl)phosphane;platinum(2+);ditetrafluoroborate
CID 11320626
acetonitrile;diphenyl-[[3-(phenylsulfanylmethyl)benzene-2-id-1-yl]methyl]phosphane;palladium(2+);tetrafluoroborate
CID 24894845
3-diphenylphosphanylpropyl(diphenyl)phosphane;ethane;methanol;palladium;tetrafluoroborate
CID 19426377
acetonitrile;rhodium;tris(diphenylphosphanylmethyl)-phenylboranuide
CID 51050604
2-[3-(2-diphenylphosphanylethylsulfanyl)propylsulfanyl]ethyl-diphenylphosphane
CID 6396083

Frequently Asked Questions

What is the IUPAC name of bis(acetonitrile);2-methylsulfanylethyl(diphenyl)phosphane;palladium(2+);ditetrafluoroborate?
The IUPAC name of bis(acetonitrile);2-methylsulfanylethyl(diphenyl)phosphane;palladium(2+);ditetrafluoroborate (CID 11308073) is bis(acetonitrile);2-methylsulfanylethyl(diphenyl)phosphane;palladium(2+);ditetrafluoroborate.
What is the SMILES notation for bis(acetonitrile);2-methylsulfanylethyl(diphenyl)phosphane;palladium(2+);ditetrafluoroborate?
The canonical SMILES for bis(acetonitrile);2-methylsulfanylethyl(diphenyl)phosphane;palladium(2+);ditetrafluoroborate is CC#N.CC#N.CSCCP(c1ccccc1)c1ccccc1.F[B-](F)(F)F.F[B-](F)(F)F.[Pd+2].
What is the InChIKey of bis(acetonitrile);2-methylsulfanylethyl(diphenyl)phosphane;palladium(2+);ditetrafluoroborate?
The InChIKey is UUFGBZJAVFNNCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17PS.2C2H3N.2BF4.Pd/c1-17-13-12-16(14-8-4-2-5-9-14)15-10-6-3-7-11-15;2*1-2-3;2*2-1(3,4)5;/h2-11H,12-13H2,1H3;2*1H3;;;/q;;;2*-1;+2.
What are the key properties of bis(acetonitrile);2-methylsulfanylethyl(diphenyl)phosphane;palladium(2+);ditetrafluoroborate?
bis(acetonitrile);2-methylsulfanylethyl(diphenyl)phosphane;palladium(2+);ditetrafluoroborate has a molecular weight of 622.48 g/mol, XLogP of 7.14, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(acetonitrile);2-methylsulfanylethyl(diphenyl)phosphane;palladium(2+);ditetrafluoroborate is sourced from PubChem (CID 11308073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).