copper;N,N-dimethylformamide;3-formyl-2-oxidobenzoate;1,10-phenanthroline;hydrate

C23H21CuN3O6 — CID 139076467

IUPACcopper;N,N-dimethylformamide;3-formyl-2-oxidobenzoate;1,10-phenanthroline;hydrate
SMILESCN(C)C=O.O.O=Cc1cccc(C(=O)[O-])c1[O-].[Cu+2].c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/C12H8N2.C8H6O4.C3H7NO.Cu.H2O/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;9-4-5-2-1-3-6(7(5)10)8(11)12;1-4(2)3-5;;/h1-8H;1-4,10H,(H,11,12);3H,1-2H3;;1H2/q;;;+2;/p-2
InChIKeyDPMKBFICCIKINK-UHFFFAOYSA-L
MW498.98 g/mol
LogP0.60
Rot. Bonds3

About copper;N,N-dimethylformamide;3-formyl-2-oxidobenzoate;1,10-phenanthroline;hydrate

copper;N,N-dimethylformamide;3-formyl-2-oxidobenzoate;1,10-phenanthroline;hydrate (PubChem CID 139076467) has the molecular formula C23H21CuN3O6 and a molecular weight of 498.98 g/mol. Its IUPAC name is copper;N,N-dimethylformamide;3-formyl-2-oxidobenzoate;1,10-phenanthroline;hydrate.

Molecular Properties

Compound Namecopper;N,N-dimethylformamide;3-formyl-2-oxidobenzoate;1,10-phenanthroline;hydrate
PubChem CID139076467
Molecular FormulaC23H21CuN3O6
Molecular Weight498.98 g/mol
Exact Mass498.07
IUPAC Namecopper;N,N-dimethylformamide;3-formyl-2-oxidobenzoate;1,10-phenanthroline;hydrate
SMILESCN(C)C=O.O.O=Cc1cccc(C(=O)[O-])c1[O-].[Cu+2].c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/C12H8N2.C8H6O4.C3H7NO.Cu.H2O/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;9-4-5-2-1-3-6(7(5)10)8(11)12;1-4(2)3-5;;/h1-8H;1-4,10H,(H,11,12);3H,1-2H3;;1H2/q;;;+2;/p-2
InChIKeyDPMKBFICCIKINK-UHFFFAOYSA-L
XLogP0.60
TPSA157.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.98
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(3,5-Difluoro-2-hydroxyphenyl)-2,2,2-trifluoroethanone;europium;1,10-phenanthroline
CID 20606756
4,7-Diphenyl-1,10-phenanthroline;europium;2,2,2-trifluoro-1-(2-hydroxy-3,5-dimethylphenyl)ethanone
CID 20606814
Europium;1,10-phenanthroline;2,2,2-trifluoro-1-(2-hydroxy-3,5-dimethylphenyl)ethanone
CID 20606815
Bis(2-benzoylphenolate);cobalt(2+);1,10-phenanthroline
CID 139040814
(5,6-Dimethyl-1,10-phenanthroline-N,N')(nitrato-O)(salicylaldehydato-O,O) copper(II)
CID 139056657
Aqua(4,7-diphenyl-1,10-phenanthroline)(salicylaldehydato)copper(II) nitrate monohydrate
CID 139056658
(4-Bromo-2-formylphenolato)perchlorato(1,10-phenanthroline)copper(II)
CID 139059900
Bis(3-methylbenzoato-kappa^2^O,O')(phenanthroline-kappa^2^N,N')copper(II)
CID 139067105
Bis(4-hydroxybenzoato-kappa^2^O,O')(1,10-phenanthroline-kappa^2^N,N')copper(II)
CID 139067421
Bis(3,5-dicarboxybenzoato-kappa^2^O,O')(1,10-phenanthroline)cobalt(II)
CID 139068596
Zn(ba)2(phen)
CID 139069326
(3,5-Dichloro-2-oxidobenzoato-kappa^2^O,O')(1,10-phenanthroline-kappa^2^N,N')copper(II) monohydrate
CID 139071255

Frequently Asked Questions

What is the IUPAC name of copper;N,N-dimethylformamide;3-formyl-2-oxidobenzoate;1,10-phenanthroline;hydrate?
The IUPAC name of copper;N,N-dimethylformamide;3-formyl-2-oxidobenzoate;1,10-phenanthroline;hydrate (CID 139076467) is copper;N,N-dimethylformamide;3-formyl-2-oxidobenzoate;1,10-phenanthroline;hydrate.
What is the SMILES notation for copper;N,N-dimethylformamide;3-formyl-2-oxidobenzoate;1,10-phenanthroline;hydrate?
The canonical SMILES for copper;N,N-dimethylformamide;3-formyl-2-oxidobenzoate;1,10-phenanthroline;hydrate is CN(C)C=O.O.O=Cc1cccc(C(=O)[O-])c1[O-].[Cu+2].c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of copper;N,N-dimethylformamide;3-formyl-2-oxidobenzoate;1,10-phenanthroline;hydrate?
The InChIKey is DPMKBFICCIKINK-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H8N2.C8H6O4.C3H7NO.Cu.H2O/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;9-4-5-2-1-3-6(7(5)10)8(11)12;1-4(2)3-5;;/h1-8H;1-4,10H,(H,11,12);3H,1-2H3;;1H2/q;;;+2;/p-2.
What are the key properties of copper;N,N-dimethylformamide;3-formyl-2-oxidobenzoate;1,10-phenanthroline;hydrate?
copper;N,N-dimethylformamide;3-formyl-2-oxidobenzoate;1,10-phenanthroline;hydrate has a molecular weight of 498.98 g/mol, XLogP of 0.60, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for copper;N,N-dimethylformamide;3-formyl-2-oxidobenzoate;1,10-phenanthroline;hydrate is sourced from PubChem (CID 139076467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).