bis(acetonitrile);3-di(propan-2-yl)phosphanylpropyl-di(propan-2-yl)phosphane;palladium(2+);ditetrafluoroborate

C19H40B2F8N2P2Pd — CID 173222970

IUPACbis(acetonitrile);3-di(propan-2-yl)phosphanylpropyl-di(propan-2-yl)phosphane;palladium(2+);ditetrafluoroborate
SMILESCC#N.CC#N.CC(C)P(CCCP(C(C)C)C(C)C)C(C)C.F[B-](F)(F)F.F[B-](F)(F)F.[Pd+2]
InChIInChI=1S/C15H34P2.2C2H3N.2BF4.Pd/c1-12(2)16(13(3)4)10-9-11-17(14(5)6)15(7)8;2*1-2-3;2*2-1(3,4)5;/h12-15H,9-11H2,1-8H3;2*1H3;;;/q;;;2*-1;+2
InChIKeyNJHFJJBWHQJNJC-UHFFFAOYSA-N
MW638.52 g/mol
LogP9.63
Rot. Bonds8

About bis(acetonitrile);3-di(propan-2-yl)phosphanylpropyl-di(propan-2-yl)phosphane;palladium(2+);ditetrafluoroborate

bis(acetonitrile);3-di(propan-2-yl)phosphanylpropyl-di(propan-2-yl)phosphane;palladium(2+);ditetrafluoroborate (PubChem CID 173222970) has the molecular formula C19H40B2F8N2P2Pd and a molecular weight of 638.52 g/mol. Its IUPAC name is bis(acetonitrile);3-di(propan-2-yl)phosphanylpropyl-di(propan-2-yl)phosphane;palladium(2+);ditetrafluoroborate.

Molecular Properties

Compound Namebis(acetonitrile);3-di(propan-2-yl)phosphanylpropyl-di(propan-2-yl)phosphane;palladium(2+);ditetrafluoroborate
PubChem CID173222970
Molecular FormulaC19H40B2F8N2P2Pd
Molecular Weight638.52 g/mol
Exact Mass638.18
IUPAC Namebis(acetonitrile);3-di(propan-2-yl)phosphanylpropyl-di(propan-2-yl)phosphane;palladium(2+);ditetrafluoroborate
SMILESCC#N.CC#N.CC(C)P(CCCP(C(C)C)C(C)C)C(C)C.F[B-](F)(F)F.F[B-](F)(F)F.[Pd+2]
InChIInChI=1S/C15H34P2.2C2H3N.2BF4.Pd/c1-12(2)16(13(3)4)10-9-11-17(14(5)6)15(7)8;2*1-2-3;2*2-1(3,4)5;/h12-15H,9-11H2,1-8H3;2*1H3;;;/q;;;2*-1;+2
InChIKeyNJHFJJBWHQJNJC-UHFFFAOYSA-N
XLogP9.63
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.52
LogP ≤ 59.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

bis(4-di(propan-2-yl)phosphanylbutyl-di(propan-2-yl)phosphane);palladium
CID 11061444
copper;acetonitrile;ditetrafluoroborate
CID 11380410
acetonitrile;nonane;tetrafluoroborate
CID 175569585
bis(2-di(propan-2-yl)phosphanylethyl-di(propan-2-yl)phosphane);bis(rhodium)
CID 10952707
methyl-tris(2-methylpropyl)phosphanium tetrafluoroborate
CID 157046059
2-di(propan-2-yl)phosphanylethyl-di(propan-2-yl)phosphane;1,1,1,4,4,4-hexafluorobut-2-yne;nickel
CID 11016358
1-cyanopropan-2-yl(triethyl)azanium tetrafluoroborate
CID 162515372
tris[2-di(propan-2-yl)phosphanylethyl]phosphane
CID 102285026
bis(acetonitrile);2-methylsulfanylethyl(diphenyl)phosphane;palladium(2+);ditetrafluoroborate
CID 11308073
acetonitrile;triacontahydrate
CID 141398921
bis(acetonitrile);2-N,6-N-bis[di(propan-2-yl)phosphanyl]pyridine-2,6-diamine;carbon monoxide;iron(2+);ditetrafluoroborate
CID 15965771
bis(acetonitrile);3-diphenylphosphanylpropyl(diphenyl)phosphane;palladium(2+);bis(tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide)
CID 11982150

Frequently Asked Questions

What is the IUPAC name of bis(acetonitrile);3-di(propan-2-yl)phosphanylpropyl-di(propan-2-yl)phosphane;palladium(2+);ditetrafluoroborate?
The IUPAC name of bis(acetonitrile);3-di(propan-2-yl)phosphanylpropyl-di(propan-2-yl)phosphane;palladium(2+);ditetrafluoroborate (CID 173222970) is bis(acetonitrile);3-di(propan-2-yl)phosphanylpropyl-di(propan-2-yl)phosphane;palladium(2+);ditetrafluoroborate.
What is the SMILES notation for bis(acetonitrile);3-di(propan-2-yl)phosphanylpropyl-di(propan-2-yl)phosphane;palladium(2+);ditetrafluoroborate?
The canonical SMILES for bis(acetonitrile);3-di(propan-2-yl)phosphanylpropyl-di(propan-2-yl)phosphane;palladium(2+);ditetrafluoroborate is CC#N.CC#N.CC(C)P(CCCP(C(C)C)C(C)C)C(C)C.F[B-](F)(F)F.F[B-](F)(F)F.[Pd+2].
What is the InChIKey of bis(acetonitrile);3-di(propan-2-yl)phosphanylpropyl-di(propan-2-yl)phosphane;palladium(2+);ditetrafluoroborate?
The InChIKey is NJHFJJBWHQJNJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H34P2.2C2H3N.2BF4.Pd/c1-12(2)16(13(3)4)10-9-11-17(14(5)6)15(7)8;2*1-2-3;2*2-1(3,4)5;/h12-15H,9-11H2,1-8H3;2*1H3;;;/q;;;2*-1;+2.
What are the key properties of bis(acetonitrile);3-di(propan-2-yl)phosphanylpropyl-di(propan-2-yl)phosphane;palladium(2+);ditetrafluoroborate?
bis(acetonitrile);3-di(propan-2-yl)phosphanylpropyl-di(propan-2-yl)phosphane;palladium(2+);ditetrafluoroborate has a molecular weight of 638.52 g/mol, XLogP of 9.63, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(acetonitrile);3-di(propan-2-yl)phosphanylpropyl-di(propan-2-yl)phosphane;palladium(2+);ditetrafluoroborate is sourced from PubChem (CID 173222970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).