chempirical

1,4-Xylylenebis(triphenylphosphonium chloride)

C44H38Cl2P2CAS 1519-47-7699.64 g/mol

Open in Covalent MOL file
Cl−Cl−P+P+

Properties

Molecular formula
C44H38Cl2P2
Molar mass
699.64 g/mol
Exact mass
698.1826 Da
Melting point
above 400 °C
logP
2.68Crippen estimate
Polar surface area
0.0 Ų
H-bond donors / acceptors
0 / 0
Rotatable bonds
10

Identifiers

CAS number
1519-47-7
SMILES
[Cl-].[Cl-].c1ccc([P+](Cc2ccc(C[P+](c3ccccc3)(c3ccccc3)c3ccccc3)cc2)(c2ccccc2)c2ccccc2)cc1
InChIKey
IUNJPQCPINLADS-UHFFFAOYSA-L
InChI
InChI=1S/C44H38P2.2ClH/c1-7-19-39(20-8-1)45(40-21-9-2-10-22-40,41-23-11-3-12-24-41)35-37-31-33-38(34-32-37)36-46(42-25-13-4-14-26-42,43-27-15-5-16-28-43)44-29-17-6-18-30-44;;/h1-34H,35-36H2;2*1H/q+2;;/p-2

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Names and synonyms

9 names
  • Phosphonium, 1,1′-[1,4-phenylenebis(methylene)]bis[1,1,1-triphenyl-, chloride (1:2)
  • Phosphonium, (p-phenylenedimethylene)bis[triphenyl-, dichloride
  • Phosphonium, [1,4-phenylenebis(methylene)]bis[triphenyl-, dichloride
  • (p-Phenylenedimethylene)bis[triphenylphosphonium chloride]
  • p-Xylylene bis(triphenylphosphonium chloride)
  • p-Xylylenebis(triphenylphosphonium) dichloride
  • 1,4-Bis(triphenylphosphonium)-p-xylene dichloride
  • NSC 64113
  • (1,4-Phenylenebis(methylene))bis(triphenylphosphonium) chloride

Work with 1,4-Xylylenebis(triphenylphosphonium chloride)

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Benzyltriphenylphosphonium chloride1100-88-591 % similar (p-Chlorobenzyl)triphenylphosphonium chloride1530-39-878 % similar (p-Phenylenedimethylene)bis[triphenylphosphonium bromide]40817-03-675 % similar (4-Methoxybenzyl)triphenylphosphonium chloride3462-97-370 % similar Benzyltriphenylphosphonium bromide1449-46-368 % similar (3-Methylbenzyl)triphenylphosphonium chloride63368-37-661 % similar (p-Methylbenzyl)triphenylphosphonium bromide2378-86-160 % similar (But-2-ene-1,4-diyl)bis(triphenylphosphanium) dichloride106423-29-456 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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