dicopper;bis((2S)-2-[(3-methoxy-2-oxidophenyl)methylideneamino]-4-methylpentanoate);bis(1,10-phenanthroline);dihydrate

C52H54Cu2N6O10 — CID 139080235

IUPACdicopper;bis((2S)-2-[(3-methoxy-2-oxidophenyl)methylideneamino]-4-methylpentanoate);bis(1,10-phenanthroline);dihydrate
SMILESCOc1cccc(C=N[C@@H](CC(C)C)C(=O)[O-])c1[O-].COc1cccc(C=N[C@@H](CC(C)C)C(=O)[O-])c1[O-].O.O.[Cu+2].[Cu+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/2C14H19NO4.2C12H8N2.2Cu.2H2O/c2*1-9(2)7-11(14(17)18)15-8-10-5-4-6-12(19-3)13(10)16;2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;;;;/h2*4-6,8-9,11,16H,7H2,1-3H3,(H,17,18);2*1-8H;;;2*1H2/q;;;;2*+2;;/p-4/t2*11-;;;;;;/m00....../s1
InChIKeyYLPKXCQDRCEJTA-ZAOFKHKCSA-J
MW1050.13 g/mol
LogP4.62
Rot. Bonds12

About dicopper;bis((2S)-2-[(3-methoxy-2-oxidophenyl)methylideneamino]-4-methylpentanoate);bis(1,10-phenanthroline);dihydrate

dicopper;bis((2S)-2-[(3-methoxy-2-oxidophenyl)methylideneamino]-4-methylpentanoate);bis(1,10-phenanthroline);dihydrate (PubChem CID 139080235) has the molecular formula C52H54Cu2N6O10 and a molecular weight of 1050.13 g/mol. Its IUPAC name is dicopper;bis((2S)-2-[(3-methoxy-2-oxidophenyl)methylideneamino]-4-methylpentanoate);bis(1,10-phenanthroline);dihydrate.

Molecular Properties

Compound Namedicopper;bis((2S)-2-[(3-methoxy-2-oxidophenyl)methylideneamino]-4-methylpentanoate);bis(1,10-phenanthroline);dihydrate
PubChem CID139080235
Molecular FormulaC52H54Cu2N6O10
Molecular Weight1050.13 g/mol
Exact Mass1048.25
IUPAC Namedicopper;bis((2S)-2-[(3-methoxy-2-oxidophenyl)methylideneamino]-4-methylpentanoate);bis(1,10-phenanthroline);dihydrate
SMILESCOc1cccc(C=N[C@@H](CC(C)C)C(=O)[O-])c1[O-].COc1cccc(C=N[C@@H](CC(C)C)C(=O)[O-])c1[O-].O.O.[Cu+2].[Cu+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/2C14H19NO4.2C12H8N2.2Cu.2H2O/c2*1-9(2)7-11(14(17)18)15-8-10-5-4-6-12(19-3)13(10)16;2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;;;;/h2*4-6,8-9,11,16H,7H2,1-3H3,(H,17,18);2*1-8H;;;2*1H2/q;;;;2*+2;;/p-4/t2*11-;;;;;;/m00....../s1
InChIKeyYLPKXCQDRCEJTA-ZAOFKHKCSA-J
XLogP4.62
TPSA284.12 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001050.13
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

[2-(3-Methoxy-2-oxidobenzylideneamino)phenolato-kappa^3^O,N,O'](1,10-phenanthroline-kappa^2^N,N')copper(II) methanol solvate
CID 139072205
[(E)-2-(3-Methoxy-2-oxidobenzylideneamino)ethanesulfonato](1,10-phenanthroline)copper(II)
CID 139072423
Tetrakis(mu~2~-3,4-dimethoxyphenylacetato)-kappa^3^O,O':O'; kappa^3^O:O:O';kappa^2^O:O'; kappa^2^O:O'-bis[(3,4-dimethoxyphenylacetato-kappa^2^O,O')(1,10-phenanthroline-kappa^2^N,N)thulium(III)]
CID 139078126
Tetrakis(mu-3,4-dimethoxyphenylacetato)bis[(3,4-dimethoxyphenylacetato)(1,10-phenanthroline)dysprosium(III)]
CID 139078495
Tetrakis[mu-2-(3,4-dimethoxyphenyl)acetato]-kappa^4^O:O'; kappa^3^O,O':O;kappa^3^O:O,O'-bis{[2-(3,4-dimethoxyphenyl)acetato-kappa^2^O,O'](1,10-phenanthroline-kappa^2^N,N')samarium(III)}
CID 139079627
Tetrakis(mu-3,4-dimethoxyphenylacetato)bis[(3,4-dimethoxyphenylacetato)(1,10-phenanthroline)holmium(III)]
CID 139079875
Tetrakis[mu-2-(3,4-dimethoxyphenyl)acetato]-kappa^3^O^1^,O^1'^:O^1^; kappa^3^O^1^:O^1^,O^1'^;kappa^4^O^1^:O^1'^-bis{[2-(3,4-dimethoxyphenyl)acetato-kappa^2^O^1^,O^1'^](1,10-phenanthroline-kappa^2^N,N')erbium(III)}
CID 139079890
dicopper;bis((2S)-2-[(5-bromo-3-methoxy-2-oxidophenyl)methylideneamino]-3-phenylpropanoate);methanol;bis(1,10-phenanthroline);hydrate
CID 139171772
Dicopper;bis(2-methoxy-6-(quinolin-8-yliminomethyl)phenolate);cyanate;isocyanate
CID 139199348
Dicopper;tetrakis(4-formyl-2-methoxyphenolate);bis(1,10-phenanthroline);hexahydrate
CID 139204651
Aqua(3-carboxylatophenoxyacetato-kappaO)bis(1,10-phenanthroline-kappa^2^N,N')manganese(II) tetrahydrate
CID 168308930
Oxidanium;manganese(2+);3-methoxybenzoate;bis(1,10-phenanthroline);perchlorate
CID 168348603

Frequently Asked Questions

What is the IUPAC name of dicopper;bis((2S)-2-[(3-methoxy-2-oxidophenyl)methylideneamino]-4-methylpentanoate);bis(1,10-phenanthroline);dihydrate?
The IUPAC name of dicopper;bis((2S)-2-[(3-methoxy-2-oxidophenyl)methylideneamino]-4-methylpentanoate);bis(1,10-phenanthroline);dihydrate (CID 139080235) is dicopper;bis((2S)-2-[(3-methoxy-2-oxidophenyl)methylideneamino]-4-methylpentanoate);bis(1,10-phenanthroline);dihydrate.
What is the SMILES notation for dicopper;bis((2S)-2-[(3-methoxy-2-oxidophenyl)methylideneamino]-4-methylpentanoate);bis(1,10-phenanthroline);dihydrate?
The canonical SMILES for dicopper;bis((2S)-2-[(3-methoxy-2-oxidophenyl)methylideneamino]-4-methylpentanoate);bis(1,10-phenanthroline);dihydrate is COc1cccc(C=N[C@@H](CC(C)C)C(=O)[O-])c1[O-].COc1cccc(C=N[C@@H](CC(C)C)C(=O)[O-])c1[O-].O.O.[Cu+2].[Cu+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of dicopper;bis((2S)-2-[(3-methoxy-2-oxidophenyl)methylideneamino]-4-methylpentanoate);bis(1,10-phenanthroline);dihydrate?
The InChIKey is YLPKXCQDRCEJTA-ZAOFKHKCSA-J. The full InChI is InChI=1S/2C14H19NO4.2C12H8N2.2Cu.2H2O/c2*1-9(2)7-11(14(17)18)15-8-10-5-4-6-12(19-3)13(10)16;2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;;;;/h2*4-6,8-9,11,16H,7H2,1-3H3,(H,17,18);2*1-8H;;;2*1H2/q;;;;2*+2;;/p-4/t2*11-;;;;;;/m00....../s1.
What are the key properties of dicopper;bis((2S)-2-[(3-methoxy-2-oxidophenyl)methylideneamino]-4-methylpentanoate);bis(1,10-phenanthroline);dihydrate?
dicopper;bis((2S)-2-[(3-methoxy-2-oxidophenyl)methylideneamino]-4-methylpentanoate);bis(1,10-phenanthroline);dihydrate has a molecular weight of 1050.13 g/mol, XLogP of 4.62, 12 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper;bis((2S)-2-[(3-methoxy-2-oxidophenyl)methylideneamino]-4-methylpentanoate);bis(1,10-phenanthroline);dihydrate is sourced from PubChem (CID 139080235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).