copper;bis(3-carboxybenzoate);bis(dipyridin-2-ylmethanediol);dihydrate

C38H34CuN4O14 — CID 139203649

IUPACcopper;bis(3-carboxybenzoate);bis(dipyridin-2-ylmethanediol);dihydrate
SMILESO.O.O=C([O-])c1cccc(C(=O)O)c1.O=C([O-])c1cccc(C(=O)O)c1.OC(O)(c1ccccn1)c1ccccn1.OC(O)(c1ccccn1)c1ccccn1.[Cu+2]
InChIInChI=1S/2C11H10N2O2.2C8H6O4.Cu.2H2O/c2*14-11(15,9-5-1-3-7-12-9)10-6-2-4-8-13-10;2*9-7(10)5-2-1-3-6(4-5)8(11)12;;;/h2*1-8,14-15H;2*1-4H,(H,9,10)(H,11,12);;2*1H2/q;;;;+2;;/p-2
InChIKeyZLBHMUJMOSHEFP-UHFFFAOYSA-L
MW834.25 g/mol
LogP-0.83
Rot. Bonds8

About copper;bis(3-carboxybenzoate);bis(dipyridin-2-ylmethanediol);dihydrate

copper;bis(3-carboxybenzoate);bis(dipyridin-2-ylmethanediol);dihydrate (PubChem CID 139203649) has the molecular formula C38H34CuN4O14 and a molecular weight of 834.25 g/mol. Its IUPAC name is copper;bis(3-carboxybenzoate);bis(dipyridin-2-ylmethanediol);dihydrate.

Molecular Properties

Compound Namecopper;bis(3-carboxybenzoate);bis(dipyridin-2-ylmethanediol);dihydrate
PubChem CID139203649
Molecular FormulaC38H34CuN4O14
Molecular Weight834.25 g/mol
Exact Mass833.14
IUPAC Namecopper;bis(3-carboxybenzoate);bis(dipyridin-2-ylmethanediol);dihydrate
SMILESO.O.O=C([O-])c1cccc(C(=O)O)c1.O=C([O-])c1cccc(C(=O)O)c1.OC(O)(c1ccccn1)c1ccccn1.OC(O)(c1ccccn1)c1ccccn1.[Cu+2]
InChIInChI=1S/2C11H10N2O2.2C8H6O4.Cu.2H2O/c2*14-11(15,9-5-1-3-7-12-9)10-6-2-4-8-13-10;2*9-7(10)5-2-1-3-6(4-5)8(11)12;;;/h2*1-8,14-15H;2*1-4H,(H,9,10)(H,11,12);;2*1H2/q;;;;+2;;/p-2
InChIKeyZLBHMUJMOSHEFP-UHFFFAOYSA-L
XLogP-0.83
TPSA350.34 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500834.25
LogP ≤ 5-0.83
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze copper;bis(3-carboxybenzoate);bis(dipyridin-2-ylmethanediol);dihydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of copper;bis(3-carboxybenzoate);bis(dipyridin-2-ylmethanediol);dihydrate?
The IUPAC name of copper;bis(3-carboxybenzoate);bis(dipyridin-2-ylmethanediol);dihydrate (CID 139203649) is copper;bis(3-carboxybenzoate);bis(dipyridin-2-ylmethanediol);dihydrate.
What is the SMILES notation for copper;bis(3-carboxybenzoate);bis(dipyridin-2-ylmethanediol);dihydrate?
The canonical SMILES for copper;bis(3-carboxybenzoate);bis(dipyridin-2-ylmethanediol);dihydrate is O.O.O=C([O-])c1cccc(C(=O)O)c1.O=C([O-])c1cccc(C(=O)O)c1.OC(O)(c1ccccn1)c1ccccn1.OC(O)(c1ccccn1)c1ccccn1.[Cu+2].
What is the InChIKey of copper;bis(3-carboxybenzoate);bis(dipyridin-2-ylmethanediol);dihydrate?
The InChIKey is ZLBHMUJMOSHEFP-UHFFFAOYSA-L. The full InChI is InChI=1S/2C11H10N2O2.2C8H6O4.Cu.2H2O/c2*14-11(15,9-5-1-3-7-12-9)10-6-2-4-8-13-10;2*9-7(10)5-2-1-3-6(4-5)8(11)12;;;/h2*1-8,14-15H;2*1-4H,(H,9,10)(H,11,12);;2*1H2/q;;;;+2;;/p-2.
What are the key properties of copper;bis(3-carboxybenzoate);bis(dipyridin-2-ylmethanediol);dihydrate?
copper;bis(3-carboxybenzoate);bis(dipyridin-2-ylmethanediol);dihydrate has a molecular weight of 834.25 g/mol, XLogP of -0.83, 8 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for copper;bis(3-carboxybenzoate);bis(dipyridin-2-ylmethanediol);dihydrate is sourced from PubChem (CID 139203649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).