bis(acetonitrile);bis(2-(4-benzyltriazol-1-yl)pyridine);palladium(2+);ditetrafluoroborate

C32H30B2F8N10Pd — CID 139142690

IUPACbis(acetonitrile);bis(2-(4-benzyltriazol-1-yl)pyridine);palladium(2+);ditetrafluoroborate
SMILESCC#N.CC#N.F[B-](F)(F)F.F[B-](F)(F)F.[Pd+2].c1ccc(Cc2cn(-c3ccccn3)nn2)cc1.c1ccc(Cc2cn(-c3ccccn3)nn2)cc1
InChIInChI=1S/2C14H12N4.2C2H3N.2BF4.Pd/c2*1-2-6-12(7-3-1)10-13-11-18(17-16-13)14-8-4-5-9-15-14;2*1-2-3;2*2-1(3,4)5;/h2*1-9,11H,10H2;2*1H3;;;/q;;;;2*-1;+2
InChIKeySBMTWSHJVMTIIN-UHFFFAOYSA-N
MW834.69 g/mol
LogP8.16
Rot. Bonds6

About bis(acetonitrile);bis(2-(4-benzyltriazol-1-yl)pyridine);palladium(2+);ditetrafluoroborate

bis(acetonitrile);bis(2-(4-benzyltriazol-1-yl)pyridine);palladium(2+);ditetrafluoroborate (PubChem CID 139142690) has the molecular formula C32H30B2F8N10Pd and a molecular weight of 834.69 g/mol. Its IUPAC name is bis(acetonitrile);bis(2-(4-benzyltriazol-1-yl)pyridine);palladium(2+);ditetrafluoroborate.

Molecular Properties

Compound Namebis(acetonitrile);bis(2-(4-benzyltriazol-1-yl)pyridine);palladium(2+);ditetrafluoroborate
PubChem CID139142690
Molecular FormulaC32H30B2F8N10Pd
Molecular Weight834.69 g/mol
Exact Mass834.17
IUPAC Namebis(acetonitrile);bis(2-(4-benzyltriazol-1-yl)pyridine);palladium(2+);ditetrafluoroborate
SMILESCC#N.CC#N.F[B-](F)(F)F.F[B-](F)(F)F.[Pd+2].c1ccc(Cc2cn(-c3ccccn3)nn2)cc1.c1ccc(Cc2cn(-c3ccccn3)nn2)cc1
InChIInChI=1S/2C14H12N4.2C2H3N.2BF4.Pd/c2*1-2-6-12(7-3-1)10-13-11-18(17-16-13)14-8-4-5-9-15-14;2*1-2-3;2*2-1(3,4)5;/h2*1-9,11H,10H2;2*1H3;;;/q;;;;2*-1;+2
InChIKeySBMTWSHJVMTIIN-UHFFFAOYSA-N
XLogP8.16
TPSA134.78 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500834.69
LogP ≤ 58.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(acetonitrile);bis(2-(4-benzyltriazol-1-yl)pyridine);palladium(2+);ditetrafluoroborate?
The IUPAC name of bis(acetonitrile);bis(2-(4-benzyltriazol-1-yl)pyridine);palladium(2+);ditetrafluoroborate (CID 139142690) is bis(acetonitrile);bis(2-(4-benzyltriazol-1-yl)pyridine);palladium(2+);ditetrafluoroborate.
What is the SMILES notation for bis(acetonitrile);bis(2-(4-benzyltriazol-1-yl)pyridine);palladium(2+);ditetrafluoroborate?
The canonical SMILES for bis(acetonitrile);bis(2-(4-benzyltriazol-1-yl)pyridine);palladium(2+);ditetrafluoroborate is CC#N.CC#N.F[B-](F)(F)F.F[B-](F)(F)F.[Pd+2].c1ccc(Cc2cn(-c3ccccn3)nn2)cc1.c1ccc(Cc2cn(-c3ccccn3)nn2)cc1.
What is the InChIKey of bis(acetonitrile);bis(2-(4-benzyltriazol-1-yl)pyridine);palladium(2+);ditetrafluoroborate?
The InChIKey is SBMTWSHJVMTIIN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H12N4.2C2H3N.2BF4.Pd/c2*1-2-6-12(7-3-1)10-13-11-18(17-16-13)14-8-4-5-9-15-14;2*1-2-3;2*2-1(3,4)5;/h2*1-9,11H,10H2;2*1H3;;;/q;;;;2*-1;+2.
What are the key properties of bis(acetonitrile);bis(2-(4-benzyltriazol-1-yl)pyridine);palladium(2+);ditetrafluoroborate?
bis(acetonitrile);bis(2-(4-benzyltriazol-1-yl)pyridine);palladium(2+);ditetrafluoroborate has a molecular weight of 834.69 g/mol, XLogP of 8.16, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(acetonitrile);bis(2-(4-benzyltriazol-1-yl)pyridine);palladium(2+);ditetrafluoroborate is sourced from PubChem (CID 139142690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).