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

C22H24CuN6O12 — CID 139155386

IUPACcopper;bis(dipyridin-2-ylmethanediol);dinitrate;dihydrate
SMILESO.O.O=[N+]([O-])[O-].O=[N+]([O-])[O-].OC(O)(c1ccccn1)c1ccccn1.OC(O)(c1ccccn1)c1ccccn1.[Cu+2]
InChIInChI=1S/2C11H10N2O2.Cu.2NO3.2H2O/c2*14-11(15,9-5-1-3-7-12-9)10-6-2-4-8-13-10;;2*2-1(3)4;;/h2*1-8,14-15H;;;;2*1H2/q;;+2;2*-1;;
InChIKeyZIQZNGXYEJEPPS-UHFFFAOYSA-N
MW628.01 g/mol
LogP-0.81
Rot. Bonds4

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

copper;bis(dipyridin-2-ylmethanediol);dinitrate;dihydrate (PubChem CID 139155386) has the molecular formula C22H24CuN6O12 and a molecular weight of 628.01 g/mol. Its IUPAC name is copper;bis(dipyridin-2-ylmethanediol);dinitrate;dihydrate.

Molecular Properties

Compound Namecopper;bis(dipyridin-2-ylmethanediol);dinitrate;dihydrate
PubChem CID139155386
Molecular FormulaC22H24CuN6O12
Molecular Weight628.01 g/mol
Exact Mass627.07
IUPAC Namecopper;bis(dipyridin-2-ylmethanediol);dinitrate;dihydrate
SMILESO.O.O=[N+]([O-])[O-].O=[N+]([O-])[O-].OC(O)(c1ccccn1)c1ccccn1.OC(O)(c1ccccn1)c1ccccn1.[Cu+2]
InChIInChI=1S/2C11H10N2O2.Cu.2NO3.2H2O/c2*14-11(15,9-5-1-3-7-12-9)10-6-2-4-8-13-10;;2*2-1(3)4;;/h2*1-8,14-15H;;;;2*1H2/q;;+2;2*-1;;
InChIKeyZIQZNGXYEJEPPS-UHFFFAOYSA-N
XLogP-0.81
TPSA327.88 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.01
LogP ≤ 5-0.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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
2,6-Bis(dipyridin-2-ylmethoxymethyl)pyridine
CID 91376410
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-pyridyl-1-hydroxymethoxy)cobalt(III) Perchlorate Trihydrate
CID 139055892
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

Frequently Asked Questions

What is the IUPAC name of copper;bis(dipyridin-2-ylmethanediol);dinitrate;dihydrate?
The IUPAC name of copper;bis(dipyridin-2-ylmethanediol);dinitrate;dihydrate (CID 139155386) is copper;bis(dipyridin-2-ylmethanediol);dinitrate;dihydrate.
What is the SMILES notation for copper;bis(dipyridin-2-ylmethanediol);dinitrate;dihydrate?
The canonical SMILES for copper;bis(dipyridin-2-ylmethanediol);dinitrate;dihydrate is O.O.O=[N+]([O-])[O-].O=[N+]([O-])[O-].OC(O)(c1ccccn1)c1ccccn1.OC(O)(c1ccccn1)c1ccccn1.[Cu+2].
What is the InChIKey of copper;bis(dipyridin-2-ylmethanediol);dinitrate;dihydrate?
The InChIKey is ZIQZNGXYEJEPPS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H10N2O2.Cu.2NO3.2H2O/c2*14-11(15,9-5-1-3-7-12-9)10-6-2-4-8-13-10;;2*2-1(3)4;;/h2*1-8,14-15H;;;;2*1H2/q;;+2;2*-1;;.
What are the key properties of copper;bis(dipyridin-2-ylmethanediol);dinitrate;dihydrate?
copper;bis(dipyridin-2-ylmethanediol);dinitrate;dihydrate has a molecular weight of 628.01 g/mol, XLogP of -0.81, 4 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for copper;bis(dipyridin-2-ylmethanediol);dinitrate;dihydrate is sourced from PubChem (CID 139155386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).