copper;bis(dipyridin-2-ylmethanediol);ditetrafluoroborate;dihydrate

C22H24B2CuF8N4O6 — CID 139076632

IUPACcopper;bis(dipyridin-2-ylmethanediol);ditetrafluoroborate;dihydrate
SMILESF[B-](F)(F)F.F[B-](F)(F)F.O.O.OC(O)(c1ccccn1)c1ccccn1.OC(O)(c1ccccn1)c1ccccn1.[Cu+2]
InChIInChI=1S/2C11H10N2O2.2BF4.Cu.2H2O/c2*14-11(15,9-5-1-3-7-12-9)10-6-2-4-8-13-10;2*2-1(3,4)5;;;/h2*1-8,14-15H;;;;2*1H2/q;;2*-1;+2;;
InChIKeyRWHNJESKFXBEJP-UHFFFAOYSA-N
MW677.61 g/mol
LogP2.27
Rot. Bonds4

About copper;bis(dipyridin-2-ylmethanediol);ditetrafluoroborate;dihydrate

copper;bis(dipyridin-2-ylmethanediol);ditetrafluoroborate;dihydrate (PubChem CID 139076632) has the molecular formula C22H24B2CuF8N4O6 and a molecular weight of 677.61 g/mol. Its IUPAC name is copper;bis(dipyridin-2-ylmethanediol);ditetrafluoroborate;dihydrate.

Molecular Properties

Compound Namecopper;bis(dipyridin-2-ylmethanediol);ditetrafluoroborate;dihydrate
PubChem CID139076632
Molecular FormulaC22H24B2CuF8N4O6
Molecular Weight677.61 g/mol
Exact Mass677.11
IUPAC Namecopper;bis(dipyridin-2-ylmethanediol);ditetrafluoroborate;dihydrate
SMILESF[B-](F)(F)F.F[B-](F)(F)F.O.O.OC(O)(c1ccccn1)c1ccccn1.OC(O)(c1ccccn1)c1ccccn1.[Cu+2]
InChIInChI=1S/2C11H10N2O2.2BF4.Cu.2H2O/c2*14-11(15,9-5-1-3-7-12-9)10-6-2-4-8-13-10;2*2-1(3,4)5;;;/h2*1-8,14-15H;;;;2*1H2/q;;2*-1;+2;;
InChIKeyRWHNJESKFXBEJP-UHFFFAOYSA-N
XLogP2.27
TPSA195.48 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500677.61
LogP ≤ 52.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

Pyrinoline
CID 3052765
2,6-Bis[bis(2-pyridyl)hydroxymethyl]pyridine
CID 90820104
Tris(6-pyridin-2-yl-2-pyridinyl)methanol
CID 90818925
Pyridin-2-yl-bis(6-pyridin-2-yl-2-pyridinyl)methanol
CID 102494319
Bis(dipyridin-2-ylmethanediol);platinum(2+);dichloride;tetrahydrate
CID 139053883
Bis(2,2'-dipyridylmethanediol-N,N')palladium(II) Chloride Tetrahydrate
CID 139055522
Bis(di-2-pyridylmethandiol)copper(II) diperchlorate
CID 139056061
Bis[tris(pyridin-2-yl)methanol-kappa^2^N]palladium(II) dinitrate
CID 139059298
bis[hydroxybis(pyridin-2-yl)methanesulfonato-kappa^3^N,O,N']copper(II) hexahydrate
CID 139061441
bis[hydroxybis(pyridin-2-yl)methanesulfonato-kappa^3^N,O,N']cobalt(II)
CID 139061442
bis(di-2-pyridylmethanediol-kappa^3^N,O,N')copper(II) diacetate tetrahydrate
CID 139065937
Bis(di-2-pyridylmethanediol-kappa^3^N,N',O)manganese(II) bis(acetate) tetrahydrate
CID 139070537

Frequently Asked Questions

What is the IUPAC name of copper;bis(dipyridin-2-ylmethanediol);ditetrafluoroborate;dihydrate?
The IUPAC name of copper;bis(dipyridin-2-ylmethanediol);ditetrafluoroborate;dihydrate (CID 139076632) is copper;bis(dipyridin-2-ylmethanediol);ditetrafluoroborate;dihydrate.
What is the SMILES notation for copper;bis(dipyridin-2-ylmethanediol);ditetrafluoroborate;dihydrate?
The canonical SMILES for copper;bis(dipyridin-2-ylmethanediol);ditetrafluoroborate;dihydrate is F[B-](F)(F)F.F[B-](F)(F)F.O.O.OC(O)(c1ccccn1)c1ccccn1.OC(O)(c1ccccn1)c1ccccn1.[Cu+2].
What is the InChIKey of copper;bis(dipyridin-2-ylmethanediol);ditetrafluoroborate;dihydrate?
The InChIKey is RWHNJESKFXBEJP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H10N2O2.2BF4.Cu.2H2O/c2*14-11(15,9-5-1-3-7-12-9)10-6-2-4-8-13-10;2*2-1(3,4)5;;;/h2*1-8,14-15H;;;;2*1H2/q;;2*-1;+2;;.
What are the key properties of copper;bis(dipyridin-2-ylmethanediol);ditetrafluoroborate;dihydrate?
copper;bis(dipyridin-2-ylmethanediol);ditetrafluoroborate;dihydrate has a molecular weight of 677.61 g/mol, XLogP of 2.27, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for copper;bis(dipyridin-2-ylmethanediol);ditetrafluoroborate;dihydrate is sourced from PubChem (CID 139076632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).