copper;acetonitrile;N-(dipyridin-2-ylmethyl)-1,1-dipyridin-2-ylmethanamine;ditetrafluoroborate

C24H22B2CuF8N6 — CID 139162758

IUPACcopper;acetonitrile;N-(dipyridin-2-ylmethyl)-1,1-dipyridin-2-ylmethanamine;ditetrafluoroborate
SMILESCC#N.F[B-](F)(F)F.F[B-](F)(F)F.[Cu+2].c1ccc(C(NC(c2ccccn2)c2ccccn2)c2ccccn2)nc1
InChIInChI=1S/C22H19N5.C2H3N.2BF4.Cu/c1-5-13-23-17(9-1)21(18-10-2-6-14-24-18)27-22(19-11-3-7-15-25-19)20-12-4-8-16-26-20;1-2-3;2*2-1(3,4)5;/h1-16,21-22,27H;1H3;;;/q;;2*-1;+2
InChIKeyWFHPILBIECQNPE-UHFFFAOYSA-N
MW631.64 g/mol
LogP6.86
Rot. Bonds6

About copper;acetonitrile;N-(dipyridin-2-ylmethyl)-1,1-dipyridin-2-ylmethanamine;ditetrafluoroborate

copper;acetonitrile;N-(dipyridin-2-ylmethyl)-1,1-dipyridin-2-ylmethanamine;ditetrafluoroborate (PubChem CID 139162758) has the molecular formula C24H22B2CuF8N6 and a molecular weight of 631.64 g/mol. Its IUPAC name is copper;acetonitrile;N-(dipyridin-2-ylmethyl)-1,1-dipyridin-2-ylmethanamine;ditetrafluoroborate.

Molecular Properties

Compound Namecopper;acetonitrile;N-(dipyridin-2-ylmethyl)-1,1-dipyridin-2-ylmethanamine;ditetrafluoroborate
PubChem CID139162758
Molecular FormulaC24H22B2CuF8N6
Molecular Weight631.64 g/mol
Exact Mass631.13
IUPAC Namecopper;acetonitrile;N-(dipyridin-2-ylmethyl)-1,1-dipyridin-2-ylmethanamine;ditetrafluoroborate
SMILESCC#N.F[B-](F)(F)F.F[B-](F)(F)F.[Cu+2].c1ccc(C(NC(c2ccccn2)c2ccccn2)c2ccccn2)nc1
InChIInChI=1S/C22H19N5.C2H3N.2BF4.Cu/c1-5-13-23-17(9-1)21(18-10-2-6-14-24-18)27-22(19-11-3-7-15-25-19)20-12-4-8-16-26-20;1-2-3;2*2-1(3,4)5;/h1-16,21-22,27H;1H3;;;/q;;2*-1;+2
InChIKeyWFHPILBIECQNPE-UHFFFAOYSA-N
XLogP6.86
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.64
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(1S)-1-pyridin-2-ylethyl]cyanamide
CID 81401683
2,2-dipyridin-2-ylacetonitrile
CID 14006057
octakis(acetonitrile);2-pyridin-2-yl-6-[2-(6-pyridin-2-yl-2-pyridinyl)ethynyl]pyridine;bis(ruthenium(2+));tetratetrafluoroborate;tetrahydrate
CID 139136377
bis(acetonitrile);bis(2-pyridin-2-ylpyridine);ruthenium(2+);dihexafluorophosphate
CID 11320289
2-[[(1R)-1-pyridin-2-ylethyl]amino]acetonitrile
CID 81407753
[cyano(pyridin-2-yl)methyl] methyl carbonate
CID 11252507
1-(2-fluorophenyl)-N-methyl-1-pyridin-2-ylmethanamine
CID 62500784
2-pyridin-2-ylbutanenitrile
CID 12520509
2-methyl-2-[[(1R)-1-pyridin-2-ylethyl]amino]propanenitrile
CID 130654068
2-(dipyridin-2-ylmethyl)pyridine
CID 10332212
2-(2-methoxyphenyl)-2-pyridin-2-ylacetonitrile
CID 10704351
dipyridin-2-ylmethanol;palladium(2+);dichloride
CID 173385206

Frequently Asked Questions

What is the IUPAC name of copper;acetonitrile;N-(dipyridin-2-ylmethyl)-1,1-dipyridin-2-ylmethanamine;ditetrafluoroborate?
The IUPAC name of copper;acetonitrile;N-(dipyridin-2-ylmethyl)-1,1-dipyridin-2-ylmethanamine;ditetrafluoroborate (CID 139162758) is copper;acetonitrile;N-(dipyridin-2-ylmethyl)-1,1-dipyridin-2-ylmethanamine;ditetrafluoroborate.
What is the SMILES notation for copper;acetonitrile;N-(dipyridin-2-ylmethyl)-1,1-dipyridin-2-ylmethanamine;ditetrafluoroborate?
The canonical SMILES for copper;acetonitrile;N-(dipyridin-2-ylmethyl)-1,1-dipyridin-2-ylmethanamine;ditetrafluoroborate is CC#N.F[B-](F)(F)F.F[B-](F)(F)F.[Cu+2].c1ccc(C(NC(c2ccccn2)c2ccccn2)c2ccccn2)nc1.
What is the InChIKey of copper;acetonitrile;N-(dipyridin-2-ylmethyl)-1,1-dipyridin-2-ylmethanamine;ditetrafluoroborate?
The InChIKey is WFHPILBIECQNPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5.C2H3N.2BF4.Cu/c1-5-13-23-17(9-1)21(18-10-2-6-14-24-18)27-22(19-11-3-7-15-25-19)20-12-4-8-16-26-20;1-2-3;2*2-1(3,4)5;/h1-16,21-22,27H;1H3;;;/q;;2*-1;+2.
What are the key properties of copper;acetonitrile;N-(dipyridin-2-ylmethyl)-1,1-dipyridin-2-ylmethanamine;ditetrafluoroborate?
copper;acetonitrile;N-(dipyridin-2-ylmethyl)-1,1-dipyridin-2-ylmethanamine;ditetrafluoroborate has a molecular weight of 631.64 g/mol, XLogP of 6.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for copper;acetonitrile;N-(dipyridin-2-ylmethyl)-1,1-dipyridin-2-ylmethanamine;ditetrafluoroborate is sourced from PubChem (CID 139162758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).