bis(acetonitrile);N,N-bis(diphenylphosphanylmethyl)aniline;palladium(2+);ditetrafluoroborate

C36H35B2F8N3P2Pd — CID 18692455

IUPACbis(acetonitrile);N,N-bis(diphenylphosphanylmethyl)aniline;palladium(2+);ditetrafluoroborate
SMILESCC#N.CC#N.F[B-](F)(F)F.F[B-](F)(F)F.[Pd+2].c1ccc(N(CP(c2ccccc2)c2ccccc2)CP(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C32H29NP2.2C2H3N.2BF4.Pd/c1-6-16-28(17-7-1)33(26-34(29-18-8-2-9-19-29)30-20-10-3-11-21-30)27-35(31-22-12-4-13-23-31)32-24-14-5-15-25-32;2*1-2-3;2*2-1(3,4)5;/h1-25H,26-27H2;2*1H3;;;/q;;;2*-1;+2
InChIKeyFWRSRSNSXUMVSW-UHFFFAOYSA-N
MW851.67 g/mol
LogP10.33
Rot. Bonds9

About bis(acetonitrile);N,N-bis(diphenylphosphanylmethyl)aniline;palladium(2+);ditetrafluoroborate

bis(acetonitrile);N,N-bis(diphenylphosphanylmethyl)aniline;palladium(2+);ditetrafluoroborate (PubChem CID 18692455) has the molecular formula C36H35B2F8N3P2Pd and a molecular weight of 851.67 g/mol. Its IUPAC name is bis(acetonitrile);N,N-bis(diphenylphosphanylmethyl)aniline;palladium(2+);ditetrafluoroborate.

Molecular Properties

Compound Namebis(acetonitrile);N,N-bis(diphenylphosphanylmethyl)aniline;palladium(2+);ditetrafluoroborate
PubChem CID18692455
Molecular FormulaC36H35B2F8N3P2Pd
Molecular Weight851.67 g/mol
Exact Mass851.14
IUPAC Namebis(acetonitrile);N,N-bis(diphenylphosphanylmethyl)aniline;palladium(2+);ditetrafluoroborate
SMILESCC#N.CC#N.F[B-](F)(F)F.F[B-](F)(F)F.[Pd+2].c1ccc(N(CP(c2ccccc2)c2ccccc2)CP(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C32H29NP2.2C2H3N.2BF4.Pd/c1-6-16-28(17-7-1)33(26-34(29-18-8-2-9-19-29)30-20-10-3-11-21-30)27-35(31-22-12-4-13-23-31)32-24-14-5-15-25-32;2*1-2-3;2*2-1(3,4)5;/h1-25H,26-27H2;2*1H3;;;/q;;;2*-1;+2
InChIKeyFWRSRSNSXUMVSW-UHFFFAOYSA-N
XLogP10.33
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.67
LogP ≤ 510.33
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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Frequently Asked Questions

What is the IUPAC name of bis(acetonitrile);N,N-bis(diphenylphosphanylmethyl)aniline;palladium(2+);ditetrafluoroborate?
The IUPAC name of bis(acetonitrile);N,N-bis(diphenylphosphanylmethyl)aniline;palladium(2+);ditetrafluoroborate (CID 18692455) is bis(acetonitrile);N,N-bis(diphenylphosphanylmethyl)aniline;palladium(2+);ditetrafluoroborate.
What is the SMILES notation for bis(acetonitrile);N,N-bis(diphenylphosphanylmethyl)aniline;palladium(2+);ditetrafluoroborate?
The canonical SMILES for bis(acetonitrile);N,N-bis(diphenylphosphanylmethyl)aniline;palladium(2+);ditetrafluoroborate is CC#N.CC#N.F[B-](F)(F)F.F[B-](F)(F)F.[Pd+2].c1ccc(N(CP(c2ccccc2)c2ccccc2)CP(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of bis(acetonitrile);N,N-bis(diphenylphosphanylmethyl)aniline;palladium(2+);ditetrafluoroborate?
The InChIKey is FWRSRSNSXUMVSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29NP2.2C2H3N.2BF4.Pd/c1-6-16-28(17-7-1)33(26-34(29-18-8-2-9-19-29)30-20-10-3-11-21-30)27-35(31-22-12-4-13-23-31)32-24-14-5-15-25-32;2*1-2-3;2*2-1(3,4)5;/h1-25H,26-27H2;2*1H3;;;/q;;;2*-1;+2.
What are the key properties of bis(acetonitrile);N,N-bis(diphenylphosphanylmethyl)aniline;palladium(2+);ditetrafluoroborate?
bis(acetonitrile);N,N-bis(diphenylphosphanylmethyl)aniline;palladium(2+);ditetrafluoroborate has a molecular weight of 851.67 g/mol, XLogP of 10.33, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(acetonitrile);N,N-bis(diphenylphosphanylmethyl)aniline;palladium(2+);ditetrafluoroborate is sourced from PubChem (CID 18692455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).