copper;bis(4-hydroxy-4,4-dipyridin-2-ylbutan-2-one);dinitrate;dihydrate

C28H32CuN6O12 — CID 139170882

IUPACcopper;bis(4-hydroxy-4,4-dipyridin-2-ylbutan-2-one);dinitrate;dihydrate
SMILESCC(=O)CC(O)(c1ccccn1)c1ccccn1.CC(=O)CC(O)(c1ccccn1)c1ccccn1.O.O.O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Cu+2]
InChIInChI=1S/2C14H14N2O2.Cu.2NO3.2H2O/c2*1-11(17)10-14(18,12-6-2-4-8-15-12)13-7-3-5-9-16-13;;2*2-1(3)4;;/h2*2-9,18H,10H2,1H3;;;;2*1H2/q;;+2;2*-1;;
InChIKeySWKBBSHEVMIVAJ-UHFFFAOYSA-N
MW708.14 g/mol
LogP1.25
Rot. Bonds8

About copper;bis(4-hydroxy-4,4-dipyridin-2-ylbutan-2-one);dinitrate;dihydrate

copper;bis(4-hydroxy-4,4-dipyridin-2-ylbutan-2-one);dinitrate;dihydrate (PubChem CID 139170882) has the molecular formula C28H32CuN6O12 and a molecular weight of 708.14 g/mol. Its IUPAC name is copper;bis(4-hydroxy-4,4-dipyridin-2-ylbutan-2-one);dinitrate;dihydrate.

Molecular Properties

Compound Namecopper;bis(4-hydroxy-4,4-dipyridin-2-ylbutan-2-one);dinitrate;dihydrate
PubChem CID139170882
Molecular FormulaC28H32CuN6O12
Molecular Weight708.14 g/mol
Exact Mass707.14
IUPAC Namecopper;bis(4-hydroxy-4,4-dipyridin-2-ylbutan-2-one);dinitrate;dihydrate
SMILESCC(=O)CC(O)(c1ccccn1)c1ccccn1.CC(=O)CC(O)(c1ccccn1)c1ccccn1.O.O.O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Cu+2]
InChIInChI=1S/2C14H14N2O2.Cu.2NO3.2H2O/c2*1-11(17)10-14(18,12-6-2-4-8-15-12)13-7-3-5-9-16-13;;2*2-1(3)4;;/h2*2-9,18H,10H2,1H3;;;;2*1H2/q;;+2;2*-1;;
InChIKeySWKBBSHEVMIVAJ-UHFFFAOYSA-N
XLogP1.25
TPSA321.56 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.14
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of copper;bis(4-hydroxy-4,4-dipyridin-2-ylbutan-2-one);dinitrate;dihydrate?
The IUPAC name of copper;bis(4-hydroxy-4,4-dipyridin-2-ylbutan-2-one);dinitrate;dihydrate (CID 139170882) is copper;bis(4-hydroxy-4,4-dipyridin-2-ylbutan-2-one);dinitrate;dihydrate.
What is the SMILES notation for copper;bis(4-hydroxy-4,4-dipyridin-2-ylbutan-2-one);dinitrate;dihydrate?
The canonical SMILES for copper;bis(4-hydroxy-4,4-dipyridin-2-ylbutan-2-one);dinitrate;dihydrate is CC(=O)CC(O)(c1ccccn1)c1ccccn1.CC(=O)CC(O)(c1ccccn1)c1ccccn1.O.O.O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Cu+2].
What is the InChIKey of copper;bis(4-hydroxy-4,4-dipyridin-2-ylbutan-2-one);dinitrate;dihydrate?
The InChIKey is SWKBBSHEVMIVAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H14N2O2.Cu.2NO3.2H2O/c2*1-11(17)10-14(18,12-6-2-4-8-15-12)13-7-3-5-9-16-13;;2*2-1(3)4;;/h2*2-9,18H,10H2,1H3;;;;2*1H2/q;;+2;2*-1;;.
What are the key properties of copper;bis(4-hydroxy-4,4-dipyridin-2-ylbutan-2-one);dinitrate;dihydrate?
copper;bis(4-hydroxy-4,4-dipyridin-2-ylbutan-2-one);dinitrate;dihydrate has a molecular weight of 708.14 g/mol, XLogP of 1.25, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for copper;bis(4-hydroxy-4,4-dipyridin-2-ylbutan-2-one);dinitrate;dihydrate is sourced from PubChem (CID 139170882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).