copper;2,9-dimethyl-1,10-phenanthroline;pyridine-2,6-dicarboxylate;trihydrate

C21H21CuN3O7 — CID 139059698

IUPACcopper;2,9-dimethyl-1,10-phenanthroline;pyridine-2,6-dicarboxylate;trihydrate
SMILESCc1ccc2ccc3ccc(C)nc3c2n1.O.O.O.O=C([O-])c1cccc(C(=O)[O-])n1.[Cu+2]
InChIInChI=1S/C14H12N2.C7H5NO4.Cu.3H2O/c1-9-3-5-11-7-8-12-6-4-10(2)16-14(12)13(11)15-9;9-6(10)4-2-1-3-5(8-4)7(11)12;;;;/h3-8H,1-2H3;1-3H,(H,9,10)(H,11,12);;3*1H2/q;;+2;;;/p-2
InChIKeyKTZMFHCYEWOAIP-UHFFFAOYSA-L
MW490.96 g/mol
LogP-1.27
Rot. Bonds2

About copper;2,9-dimethyl-1,10-phenanthroline;pyridine-2,6-dicarboxylate;trihydrate

copper;2,9-dimethyl-1,10-phenanthroline;pyridine-2,6-dicarboxylate;trihydrate (PubChem CID 139059698) has the molecular formula C21H21CuN3O7 and a molecular weight of 490.96 g/mol. Its IUPAC name is copper;2,9-dimethyl-1,10-phenanthroline;pyridine-2,6-dicarboxylate;trihydrate.

Molecular Properties

Compound Namecopper;2,9-dimethyl-1,10-phenanthroline;pyridine-2,6-dicarboxylate;trihydrate
PubChem CID139059698
Molecular FormulaC21H21CuN3O7
Molecular Weight490.96 g/mol
Exact Mass490.07
IUPAC Namecopper;2,9-dimethyl-1,10-phenanthroline;pyridine-2,6-dicarboxylate;trihydrate
SMILESCc1ccc2ccc3ccc(C)nc3c2n1.O.O.O.O=C([O-])c1cccc(C(=O)[O-])n1.[Cu+2]
InChIInChI=1S/C14H12N2.C7H5NO4.Cu.3H2O/c1-9-3-5-11-7-8-12-6-4-10(2)16-14(12)13(11)15-9;9-6(10)4-2-1-3-5(8-4)7(11)12;;;;/h3-8H,1-2H3;1-3H,(H,9,10)(H,11,12);;3*1H2/q;;+2;;;/p-2
InChIKeyKTZMFHCYEWOAIP-UHFFFAOYSA-L
XLogP-1.27
TPSA213.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.96
LogP ≤ 5-1.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze copper;2,9-dimethyl-1,10-phenanthroline;pyridine-2,6-dicarboxylate;trihydrate with MolForge

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

Launch Full Analysis

Related Compounds

1,10-phenanthroline-2,9-dicarboxylic Acid
CID 7567134
1,10-Phenanthroline-2,9-dicarboxylic acid, dimethyl ester
CID 10957422
Dibutyl 1,10-phenanthroline-2,9-dicarboxylate
CID 15892763
4,7-Diphenyl-1,10-phenanthroline-2,9-dicarboxylic acid
CID 14957875
bis(2-carboxyl-9-dihydroxymethyl-1,10-phenanthroline) cobalt(II) hydrate
CID 139055104
Ethanol;iron(2+);bis(quinoline-2-carboxylate)
CID 139065891
trans-Bis(methanol-kappaO)bis(2-quinolinecarboxylato-kappa^2^N,O)zinc(II)
CID 139066399
2,9-Dimethyl-1,10-phenanthrolinium bis(pyridine-2,6-dicarboxylato-kappa^3^O,N,O')ferrate(III) dihydrate
CID 139072170
2,9-Dimethyl-1,10-phenanthrolinium dioxo(pyridine-2,6-dicarboxylato)vanadate(V) monohydrate
CID 139072259
Bis(benzoato-kappa^2^O,O')(2,9-dimethyl-1,10-phenanthroline-kappa^2^N,N')cobalt(II)
CID 139074357
trans-Bis(methanol-kappaO)bis(quinoline-2-carboxylato-kappa^2^N,O)manganese(II)
CID 139075582
Acridinium (6-carboxypyridine-2-carboxylato)(pyridine-2,6-dicarboxylato)zincate(II) pentahydrate
CID 139076248

Frequently Asked Questions

What is the IUPAC name of copper;2,9-dimethyl-1,10-phenanthroline;pyridine-2,6-dicarboxylate;trihydrate?
The IUPAC name of copper;2,9-dimethyl-1,10-phenanthroline;pyridine-2,6-dicarboxylate;trihydrate (CID 139059698) is copper;2,9-dimethyl-1,10-phenanthroline;pyridine-2,6-dicarboxylate;trihydrate.
What is the SMILES notation for copper;2,9-dimethyl-1,10-phenanthroline;pyridine-2,6-dicarboxylate;trihydrate?
The canonical SMILES for copper;2,9-dimethyl-1,10-phenanthroline;pyridine-2,6-dicarboxylate;trihydrate is Cc1ccc2ccc3ccc(C)nc3c2n1.O.O.O.O=C([O-])c1cccc(C(=O)[O-])n1.[Cu+2].
What is the InChIKey of copper;2,9-dimethyl-1,10-phenanthroline;pyridine-2,6-dicarboxylate;trihydrate?
The InChIKey is KTZMFHCYEWOAIP-UHFFFAOYSA-L. The full InChI is InChI=1S/C14H12N2.C7H5NO4.Cu.3H2O/c1-9-3-5-11-7-8-12-6-4-10(2)16-14(12)13(11)15-9;9-6(10)4-2-1-3-5(8-4)7(11)12;;;;/h3-8H,1-2H3;1-3H,(H,9,10)(H,11,12);;3*1H2/q;;+2;;;/p-2.
What are the key properties of copper;2,9-dimethyl-1,10-phenanthroline;pyridine-2,6-dicarboxylate;trihydrate?
copper;2,9-dimethyl-1,10-phenanthroline;pyridine-2,6-dicarboxylate;trihydrate has a molecular weight of 490.96 g/mol, XLogP of -1.27, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for copper;2,9-dimethyl-1,10-phenanthroline;pyridine-2,6-dicarboxylate;trihydrate is sourced from PubChem (CID 139059698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).