bis(2,6-dipyridin-2-ylpyridine);palladium;tritetrafluoroborate

C30H22B3F12N6Pd-3 — CID 139122646

IUPACbis(2,6-dipyridin-2-ylpyridine);palladium;tritetrafluoroborate
SMILESF[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.[Pd].c1ccc(-c2cccc(-c3ccccn3)n2)nc1.c1ccc(-c2cccc(-c3ccccn3)n2)nc1
InChIInChI=1S/2C15H11N3.3BF4.Pd/c2*1-3-10-16-12(6-1)14-8-5-9-15(18-14)13-7-2-4-11-17-13;3*2-1(3,4)5;/h2*1-11H;;;;/q;;3*-1;
InChIKeyKGFCVOLUWYGMNZ-UHFFFAOYSA-N
MW833.38 g/mol
LogP10.31
Rot. Bonds4

About bis(2,6-dipyridin-2-ylpyridine);palladium;tritetrafluoroborate

bis(2,6-dipyridin-2-ylpyridine);palladium;tritetrafluoroborate (PubChem CID 139122646) has the molecular formula C30H22B3F12N6Pd-3 and a molecular weight of 833.38 g/mol. Its IUPAC name is bis(2,6-dipyridin-2-ylpyridine);palladium;tritetrafluoroborate.

Molecular Properties

Compound Namebis(2,6-dipyridin-2-ylpyridine);palladium;tritetrafluoroborate
PubChem CID139122646
Molecular FormulaC30H22B3F12N6Pd-3
Molecular Weight833.38 g/mol
Exact Mass833.10
IUPAC Namebis(2,6-dipyridin-2-ylpyridine);palladium;tritetrafluoroborate
SMILESF[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.[Pd].c1ccc(-c2cccc(-c3ccccn3)n2)nc1.c1ccc(-c2cccc(-c3ccccn3)n2)nc1
InChIInChI=1S/2C15H11N3.3BF4.Pd/c2*1-3-10-16-12(6-1)14-8-5-9-15(18-14)13-7-2-4-11-17-13;3*2-1(3,4)5;/h2*1-11H;;;;/q;;3*-1;
InChIKeyKGFCVOLUWYGMNZ-UHFFFAOYSA-N
XLogP10.31
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.38
LogP ≤ 510.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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(2,6-dipyridin-2-ylpyridine);palladium;tritetrafluoroborate?
The IUPAC name of bis(2,6-dipyridin-2-ylpyridine);palladium;tritetrafluoroborate (CID 139122646) is bis(2,6-dipyridin-2-ylpyridine);palladium;tritetrafluoroborate.
What is the SMILES notation for bis(2,6-dipyridin-2-ylpyridine);palladium;tritetrafluoroborate?
The canonical SMILES for bis(2,6-dipyridin-2-ylpyridine);palladium;tritetrafluoroborate is F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.[Pd].c1ccc(-c2cccc(-c3ccccn3)n2)nc1.c1ccc(-c2cccc(-c3ccccn3)n2)nc1.
What is the InChIKey of bis(2,6-dipyridin-2-ylpyridine);palladium;tritetrafluoroborate?
The InChIKey is KGFCVOLUWYGMNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H11N3.3BF4.Pd/c2*1-3-10-16-12(6-1)14-8-5-9-15(18-14)13-7-2-4-11-17-13;3*2-1(3,4)5;/h2*1-11H;;;;/q;;3*-1;.
What are the key properties of bis(2,6-dipyridin-2-ylpyridine);palladium;tritetrafluoroborate?
bis(2,6-dipyridin-2-ylpyridine);palladium;tritetrafluoroborate has a molecular weight of 833.38 g/mol, XLogP of 10.31, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,6-dipyridin-2-ylpyridine);palladium;tritetrafluoroborate is sourced from PubChem (CID 139122646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).