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

C34H34B2F8N10Pd — CID 139135878

IUPACbis(acetonitrile);bis(2-[(4-benzyltriazol-1-yl)methyl]pyridine);palladium(2+);ditetrafluoroborate
SMILESCC#N.CC#N.F[B-](F)(F)F.F[B-](F)(F)F.[Pd+2].c1ccc(Cc2cn(Cc3ccccn3)nn2)cc1.c1ccc(Cc2cn(Cc3ccccn3)nn2)cc1
InChIInChI=1S/2C15H14N4.2C2H3N.2BF4.Pd/c2*1-2-6-13(7-3-1)10-15-12-19(18-17-15)11-14-8-4-5-9-16-14;2*1-2-3;2*2-1(3,4)5;/h2*1-9,12H,10-11H2;2*1H3;;;/q;;;;2*-1;+2
InChIKeyNSJDEFHUDLLLJZ-UHFFFAOYSA-N
MW862.74 g/mol
LogP8.28
Rot. Bonds8

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

bis(acetonitrile);bis(2-[(4-benzyltriazol-1-yl)methyl]pyridine);palladium(2+);ditetrafluoroborate (PubChem CID 139135878) has the molecular formula C34H34B2F8N10Pd and a molecular weight of 862.74 g/mol. Its IUPAC name is bis(acetonitrile);bis(2-[(4-benzyltriazol-1-yl)methyl]pyridine);palladium(2+);ditetrafluoroborate.

Molecular Properties

Compound Namebis(acetonitrile);bis(2-[(4-benzyltriazol-1-yl)methyl]pyridine);palladium(2+);ditetrafluoroborate
PubChem CID139135878
Molecular FormulaC34H34B2F8N10Pd
Molecular Weight862.74 g/mol
Exact Mass862.21
IUPAC Namebis(acetonitrile);bis(2-[(4-benzyltriazol-1-yl)methyl]pyridine);palladium(2+);ditetrafluoroborate
SMILESCC#N.CC#N.F[B-](F)(F)F.F[B-](F)(F)F.[Pd+2].c1ccc(Cc2cn(Cc3ccccn3)nn2)cc1.c1ccc(Cc2cn(Cc3ccccn3)nn2)cc1
InChIInChI=1S/2C15H14N4.2C2H3N.2BF4.Pd/c2*1-2-6-13(7-3-1)10-15-12-19(18-17-15)11-14-8-4-5-9-16-14;2*1-2-3;2*2-1(3,4)5;/h2*1-9,12H,10-11H2;2*1H3;;;/q;;;;2*-1;+2
InChIKeyNSJDEFHUDLLLJZ-UHFFFAOYSA-N
XLogP8.28
TPSA134.78 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500862.74
LogP ≤ 58.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

bis(acetonitrile);palladium(2+);bis(2-[(4-phenyltriazol-1-yl)methyl]pyridine);ditetrafluoroborate
CID 139132083
1,4-dibenzyltriazole
CID 56663361
2-[2-(1-benzyltriazol-4-yl)ethyl]pyridine
CID 112718307
2-[[4-(methylsulfanylmethyl)triazol-1-yl]methyl]pyridine
CID 68514359
N-[[1-(pyridin-2-ylmethyl)triazol-4-yl]methyl]ethanamine
CID 66191763
3-[1-(pyridin-2-ylmethyl)triazol-4-yl]propanoic acid
CID 107460904
4-benzyl-1-(methylsulfanylmethyl)triazole
CID 134860411
1-(4-benzyltriazol-1-yl)-N,N-bis[(4-benzyltriazol-1-yl)methyl]methanamine
CID 102145799
1-benzyl-4-(pyrazol-1-ylmethyl)triazole
CID 102307082
2-[[4-(4-propan-2-ylphenyl)triazol-1-yl]methyl]pyridine
CID 177085297
2-[[4-[3-(azetidin-1-ylmethyl)phenyl]triazol-1-yl]methyl]pyridine
CID 175938515
4-[(4-benzyltriazol-1-yl)methyl]-3-methyl-5-(4-phenylphenyl)-1,2-oxazole
CID 141297263

Frequently Asked Questions

What is the IUPAC name of bis(acetonitrile);bis(2-[(4-benzyltriazol-1-yl)methyl]pyridine);palladium(2+);ditetrafluoroborate?
The IUPAC name of bis(acetonitrile);bis(2-[(4-benzyltriazol-1-yl)methyl]pyridine);palladium(2+);ditetrafluoroborate (CID 139135878) is bis(acetonitrile);bis(2-[(4-benzyltriazol-1-yl)methyl]pyridine);palladium(2+);ditetrafluoroborate.
What is the SMILES notation for bis(acetonitrile);bis(2-[(4-benzyltriazol-1-yl)methyl]pyridine);palladium(2+);ditetrafluoroborate?
The canonical SMILES for bis(acetonitrile);bis(2-[(4-benzyltriazol-1-yl)methyl]pyridine);palladium(2+);ditetrafluoroborate is CC#N.CC#N.F[B-](F)(F)F.F[B-](F)(F)F.[Pd+2].c1ccc(Cc2cn(Cc3ccccn3)nn2)cc1.c1ccc(Cc2cn(Cc3ccccn3)nn2)cc1.
What is the InChIKey of bis(acetonitrile);bis(2-[(4-benzyltriazol-1-yl)methyl]pyridine);palladium(2+);ditetrafluoroborate?
The InChIKey is NSJDEFHUDLLLJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H14N4.2C2H3N.2BF4.Pd/c2*1-2-6-13(7-3-1)10-15-12-19(18-17-15)11-14-8-4-5-9-16-14;2*1-2-3;2*2-1(3,4)5;/h2*1-9,12H,10-11H2;2*1H3;;;/q;;;;2*-1;+2.
What are the key properties of bis(acetonitrile);bis(2-[(4-benzyltriazol-1-yl)methyl]pyridine);palladium(2+);ditetrafluoroborate?
bis(acetonitrile);bis(2-[(4-benzyltriazol-1-yl)methyl]pyridine);palladium(2+);ditetrafluoroborate has a molecular weight of 862.74 g/mol, XLogP of 8.28, 8 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)methyl]pyridine);palladium(2+);ditetrafluoroborate is sourced from PubChem (CID 139135878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).