copper;tris(1H-benzimidazole);bis(2,2-dichloroacetate);trihydrate

C25H26Cl4CuN6O7 — CID 139077337

IUPACcopper;tris(1H-benzimidazole);bis(2,2-dichloroacetate);trihydrate
SMILESO.O.O.O=C([O-])C(Cl)Cl.O=C([O-])C(Cl)Cl.[Cu+2].c1ccc2[nH]cnc2c1.c1ccc2[nH]cnc2c1.c1ccc2[nH]cnc2c1
InChIInChI=1S/3C7H6N2.2C2H2Cl2O2.Cu.3H2O/c3*1-2-4-7-6(3-1)8-5-9-7;2*3-1(4)2(5)6;;;;/h3*1-5H,(H,8,9);2*1H,(H,5,6);;3*1H2/q;;;;;+2;;;/p-2
InChIKeyPTKGPKUFMOYUSG-UHFFFAOYSA-L
MW727.88 g/mol
LogP1.29
Rot. Bonds2

About copper;tris(1H-benzimidazole);bis(2,2-dichloroacetate);trihydrate

copper;tris(1H-benzimidazole);bis(2,2-dichloroacetate);trihydrate (PubChem CID 139077337) has the molecular formula C25H26Cl4CuN6O7 and a molecular weight of 727.88 g/mol. Its IUPAC name is copper;tris(1H-benzimidazole);bis(2,2-dichloroacetate);trihydrate.

Molecular Properties

Compound Namecopper;tris(1H-benzimidazole);bis(2,2-dichloroacetate);trihydrate
PubChem CID139077337
Molecular FormulaC25H26Cl4CuN6O7
Molecular Weight727.88 g/mol
Exact Mass724.99
IUPAC Namecopper;tris(1H-benzimidazole);bis(2,2-dichloroacetate);trihydrate
SMILESO.O.O.O=C([O-])C(Cl)Cl.O=C([O-])C(Cl)Cl.[Cu+2].c1ccc2[nH]cnc2c1.c1ccc2[nH]cnc2c1.c1ccc2[nH]cnc2c1
InChIInChI=1S/3C7H6N2.2C2H2Cl2O2.Cu.3H2O/c3*1-2-4-7-6(3-1)8-5-9-7;2*3-1(4)2(5)6;;;;/h3*1-5H,(H,8,9);2*1H,(H,5,6);;3*1H2/q;;;;;+2;;;/p-2
InChIKeyPTKGPKUFMOYUSG-UHFFFAOYSA-L
XLogP1.29
TPSA260.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500727.88
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze copper;tris(1H-benzimidazole);bis(2,2-dichloroacetate);trihydrate 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;tris(1H-benzimidazole);bis(2,2-dichloroacetate);trihydrate?
The IUPAC name of copper;tris(1H-benzimidazole);bis(2,2-dichloroacetate);trihydrate (CID 139077337) is copper;tris(1H-benzimidazole);bis(2,2-dichloroacetate);trihydrate.
What is the SMILES notation for copper;tris(1H-benzimidazole);bis(2,2-dichloroacetate);trihydrate?
The canonical SMILES for copper;tris(1H-benzimidazole);bis(2,2-dichloroacetate);trihydrate is O.O.O.O=C([O-])C(Cl)Cl.O=C([O-])C(Cl)Cl.[Cu+2].c1ccc2[nH]cnc2c1.c1ccc2[nH]cnc2c1.c1ccc2[nH]cnc2c1.
What is the InChIKey of copper;tris(1H-benzimidazole);bis(2,2-dichloroacetate);trihydrate?
The InChIKey is PTKGPKUFMOYUSG-UHFFFAOYSA-L. The full InChI is InChI=1S/3C7H6N2.2C2H2Cl2O2.Cu.3H2O/c3*1-2-4-7-6(3-1)8-5-9-7;2*3-1(4)2(5)6;;;;/h3*1-5H,(H,8,9);2*1H,(H,5,6);;3*1H2/q;;;;;+2;;;/p-2.
What are the key properties of copper;tris(1H-benzimidazole);bis(2,2-dichloroacetate);trihydrate?
copper;tris(1H-benzimidazole);bis(2,2-dichloroacetate);trihydrate has a molecular weight of 727.88 g/mol, XLogP of 1.29, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for copper;tris(1H-benzimidazole);bis(2,2-dichloroacetate);trihydrate is sourced from PubChem (CID 139077337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).