benzene;bromopalladium(1+);bis(triphenylphosphane)

C42H35BrP2Pd — CID 24939776

IUPACbenzene;bromopalladium(1+);bis(triphenylphosphane)
SMILESBr[Pd+].[c-]1ccccc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C18H15P.C6H5.BrH.Pd/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-4-6-5-3-1;;/h2*1-15H;1-5H;1H;/q;;-1;;+2/p-1
InChIKeyXRXYHKNDOCDFDH-UHFFFAOYSA-M
MW788.01 g/mol
LogP9.22
Rot. Bonds6

About benzene;bromopalladium(1+);bis(triphenylphosphane)

benzene;bromopalladium(1+);bis(triphenylphosphane) (PubChem CID 24939776) has the molecular formula C42H35BrP2Pd and a molecular weight of 788.01 g/mol. Its IUPAC name is benzene;bromopalladium(1+);bis(triphenylphosphane).

Molecular Properties

Compound Namebenzene;bromopalladium(1+);bis(triphenylphosphane)
PubChem CID24939776
Molecular FormulaC42H35BrP2Pd
Molecular Weight788.01 g/mol
Exact Mass786.04
IUPAC Namebenzene;bromopalladium(1+);bis(triphenylphosphane)
SMILESBr[Pd+].[c-]1ccccc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C18H15P.C6H5.BrH.Pd/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-4-6-5-3-1;;/h2*1-15H;1-5H;1H;/q;;-1;;+2/p-1
InChIKeyXRXYHKNDOCDFDH-UHFFFAOYSA-M
XLogP9.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.01
LogP ≤ 59.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

CID 10995722
CID 10995722
benzene;bis(gold(1+));bis(triphenylphosphane)
CID 11251688
rhodium(3+);nonakis(triphenylphosphane);trichloride
CID 173040367
benzene;palladium(2+);(2,3,4,5,6-pentadeuteriophenyl)-diphenylphosphane;triphenylphosphane
CID 139250634
triphenylphosphane
CID 139056248
bromopalladium(1+);2-phenylethanamine;triphenylphosphane
CID 15973318
rhenium;bis(triphenylphosphane);trichloride;hydrate
CID 131675016
pentakis(palladium);hexadecakis(triphenylphosphane)
CID 173116735
tetrakis(triphenylphosphane);dihydrochloride
CID 172855409
triphenylphosphane;yttrium
CID 139917776
tris(triphenylphosphane);hydrobromide
CID 172722268
palladium;bis(triphenylphosphane)
CID 10122028

Frequently Asked Questions

What is the IUPAC name of benzene;bromopalladium(1+);bis(triphenylphosphane)?
The IUPAC name of benzene;bromopalladium(1+);bis(triphenylphosphane) (CID 24939776) is benzene;bromopalladium(1+);bis(triphenylphosphane).
What is the SMILES notation for benzene;bromopalladium(1+);bis(triphenylphosphane)?
The canonical SMILES for benzene;bromopalladium(1+);bis(triphenylphosphane) is Br[Pd+].[c-]1ccccc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of benzene;bromopalladium(1+);bis(triphenylphosphane)?
The InChIKey is XRXYHKNDOCDFDH-UHFFFAOYSA-M. The full InChI is InChI=1S/2C18H15P.C6H5.BrH.Pd/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-4-6-5-3-1;;/h2*1-15H;1-5H;1H;/q;;-1;;+2/p-1.
What are the key properties of benzene;bromopalladium(1+);bis(triphenylphosphane)?
benzene;bromopalladium(1+);bis(triphenylphosphane) has a molecular weight of 788.01 g/mol, XLogP of 9.22, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;bromopalladium(1+);bis(triphenylphosphane) is sourced from PubChem (CID 24939776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).