copper;bis(3,5-dipyridin-2-yl-1,2,4-triazol-4-amine);ditetrafluoroborate

C24H20B2CuF8N12 — CID 139055453

IUPACcopper;bis(3,5-dipyridin-2-yl-1,2,4-triazol-4-amine);ditetrafluoroborate
SMILESF[B-](F)(F)F.F[B-](F)(F)F.Nn1c(-c2ccccn2)nnc1-c1ccccn1.Nn1c(-c2ccccn2)nnc1-c1ccccn1.[Cu+2]
InChIInChI=1S/2C12H10N6.2BF4.Cu/c2*13-18-11(9-5-1-3-7-14-9)16-17-12(18)10-6-2-4-8-15-10;2*2-1(3,4)5;/h2*1-8H,13H2;;;/q;;2*-1;+2
InChIKeyFBGRTJHYCFODNA-UHFFFAOYSA-N
MW713.66 g/mol
LogP4.83
Rot. Bonds4

About copper;bis(3,5-dipyridin-2-yl-1,2,4-triazol-4-amine);ditetrafluoroborate

copper;bis(3,5-dipyridin-2-yl-1,2,4-triazol-4-amine);ditetrafluoroborate (PubChem CID 139055453) has the molecular formula C24H20B2CuF8N12 and a molecular weight of 713.66 g/mol. Its IUPAC name is copper;bis(3,5-dipyridin-2-yl-1,2,4-triazol-4-amine);ditetrafluoroborate.

Molecular Properties

Compound Namecopper;bis(3,5-dipyridin-2-yl-1,2,4-triazol-4-amine);ditetrafluoroborate
PubChem CID139055453
Molecular FormulaC24H20B2CuF8N12
Molecular Weight713.66 g/mol
Exact Mass713.13
IUPAC Namecopper;bis(3,5-dipyridin-2-yl-1,2,4-triazol-4-amine);ditetrafluoroborate
SMILESF[B-](F)(F)F.F[B-](F)(F)F.Nn1c(-c2ccccn2)nnc1-c1ccccn1.Nn1c(-c2ccccn2)nnc1-c1ccccn1.[Cu+2]
InChIInChI=1S/2C12H10N6.2BF4.Cu/c2*13-18-11(9-5-1-3-7-14-9)16-17-12(18)10-6-2-4-8-15-10;2*2-1(3,4)5;/h2*1-8H,13H2;;;/q;;2*-1;+2
InChIKeyFBGRTJHYCFODNA-UHFFFAOYSA-N
XLogP4.83
TPSA165.02 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.66
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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 copper;bis(3,5-dipyridin-2-yl-1,2,4-triazol-4-amine);ditetrafluoroborate?
The IUPAC name of copper;bis(3,5-dipyridin-2-yl-1,2,4-triazol-4-amine);ditetrafluoroborate (CID 139055453) is copper;bis(3,5-dipyridin-2-yl-1,2,4-triazol-4-amine);ditetrafluoroborate.
What is the SMILES notation for copper;bis(3,5-dipyridin-2-yl-1,2,4-triazol-4-amine);ditetrafluoroborate?
The canonical SMILES for copper;bis(3,5-dipyridin-2-yl-1,2,4-triazol-4-amine);ditetrafluoroborate is F[B-](F)(F)F.F[B-](F)(F)F.Nn1c(-c2ccccn2)nnc1-c1ccccn1.Nn1c(-c2ccccn2)nnc1-c1ccccn1.[Cu+2].
What is the InChIKey of copper;bis(3,5-dipyridin-2-yl-1,2,4-triazol-4-amine);ditetrafluoroborate?
The InChIKey is FBGRTJHYCFODNA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H10N6.2BF4.Cu/c2*13-18-11(9-5-1-3-7-14-9)16-17-12(18)10-6-2-4-8-15-10;2*2-1(3,4)5;/h2*1-8H,13H2;;;/q;;2*-1;+2.
What are the key properties of copper;bis(3,5-dipyridin-2-yl-1,2,4-triazol-4-amine);ditetrafluoroborate?
copper;bis(3,5-dipyridin-2-yl-1,2,4-triazol-4-amine);ditetrafluoroborate has a molecular weight of 713.66 g/mol, XLogP of 4.83, 4 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for copper;bis(3,5-dipyridin-2-yl-1,2,4-triazol-4-amine);ditetrafluoroborate is sourced from PubChem (CID 139055453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).