dicopper;bis(2-ethoxy-6-[2-[(3-ethoxy-2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate);propan-2-one;rubidium(1+);tetraphenylboranuide;hydrate

C67H72BCu2N4O10Rb — CID 139197722

IUPACdicopper;bis(2-ethoxy-6-[2-[(3-ethoxy-2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate);propan-2-one;rubidium(1+);tetraphenylboranuide;hydrate
SMILESCC(C)=O.CCOc1cccc(/C=N/CC/N=C/c2cccc(OCC)c2[O-])c1[O-].CCOc1cccc(/C=N/CC/N=C/c2cccc(OCC)c2[O-])c1[O-].O.[Cu+2].[Cu+2].[Rb+].c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H20B.2C20H24N2O4.C3H6O.2Cu.H2O.Rb/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;2*1-3-25-17-9-5-7-15(19(17)23)13-21-11-12-22-14-16-8-6-10-18(20(16)24)26-4-2;1-3(2)4;;;;/h1-20H;2*5-10,13-14,23-24H,3-4,11-12H2,1-2H3;1-2H3;;;1H2;/q-1;;;;2*+2;;+1/p-4/b;2*21-13+,22-14+;;;;;
InChIKeyIPYQWDPZOVJACA-JTTRBOADSA-J
MW1316.70 g/mol
LogP4.17
Rot. Bonds22

About dicopper;bis(2-ethoxy-6-[2-[(3-ethoxy-2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate);propan-2-one;rubidium(1+);tetraphenylboranuide;hydrate

dicopper;bis(2-ethoxy-6-[2-[(3-ethoxy-2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate);propan-2-one;rubidium(1+);tetraphenylboranuide;hydrate (PubChem CID 139197722) has the molecular formula C67H72BCu2N4O10Rb and a molecular weight of 1316.70 g/mol. Its IUPAC name is dicopper;bis(2-ethoxy-6-[2-[(3-ethoxy-2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate);propan-2-one;rubidium(1+);tetraphenylboranuide;hydrate.

Molecular Properties

Compound Namedicopper;bis(2-ethoxy-6-[2-[(3-ethoxy-2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate);propan-2-one;rubidium(1+);tetraphenylboranuide;hydrate
PubChem CID139197722
Molecular FormulaC67H72BCu2N4O10Rb
Molecular Weight1316.70 g/mol
Exact Mass1314.31
IUPAC Namedicopper;bis(2-ethoxy-6-[2-[(3-ethoxy-2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate);propan-2-one;rubidium(1+);tetraphenylboranuide;hydrate
SMILESCC(C)=O.CCOc1cccc(/C=N/CC/N=C/c2cccc(OCC)c2[O-])c1[O-].CCOc1cccc(/C=N/CC/N=C/c2cccc(OCC)c2[O-])c1[O-].O.[Cu+2].[Cu+2].[Rb+].c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H20B.2C20H24N2O4.C3H6O.2Cu.H2O.Rb/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;2*1-3-25-17-9-5-7-15(19(17)23)13-21-11-12-22-14-16-8-6-10-18(20(16)24)26-4-2;1-3(2)4;;;;/h1-20H;2*5-10,13-14,23-24H,3-4,11-12H2,1-2H3;1-2H3;;;1H2;/q-1;;;;2*+2;;+1/p-4/b;2*21-13+,22-14+;;;;;
InChIKeyIPYQWDPZOVJACA-JTTRBOADSA-J
XLogP4.17
TPSA227.17 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds22
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001316.70
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

copper;2-ethoxy-6-[2-[(3-ethoxy-2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate;terbium(3+);trinitrate
CID 139036889
2-ethoxy-6-[2-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]ethyliminomethyl]phenol
CID 135487695
bis(2-ethoxy-6-[2-(2-hydroxyethylamino)ethyliminomethyl]phenolate);tetrakis(oxygen(2-));bis(vanadium)
CID 139082752
copper;2-ethoxy-6-[[(2R)-2-[(3-ethoxy-2-oxidophenyl)methylideneamino]propyl]iminomethyl]phenolate;methanol;neodymium(3+);trinitrate
CID 139199100
sodium 2-ethoxy-6-formylphenolate
CID 102504150
sodium;cobalt(3+);2-ethoxy-6-[[3-[(3-ethoxy-2-oxidophenyl)methylideneamino]-2,2-dimethylpropyl]iminomethyl]phenolate;diisothiocyanate;hydrate
CID 139171905
dicopper;potassium;bis(2-ethoxy-6-[[(1R,2R)-2-[(3-ethoxy-2-oxidophenyl)methylideneamino]cyclohexyl]iminomethyl]phenolate);methanol;bromide
CID 139197509
zinc bis(2-(2-hydroxyethyliminomethyl)-6-methoxyphenolate)
CID 139072510
bis(cobalt(2+));bis(2-ethoxy-6-[[4-[4-[(3-ethoxy-2-oxidophenyl)methylideneamino]phenoxy]phenyl]iminomethyl]phenolate)
CID 139168001
(2E)-2-[(E)-(3-ethoxy-2-hydroxyphenyl)methylidenehydrazinylidene]-1,2-diphenylethanone
CID 135736502
1-(2-propoxyphenyl)-N-[2-[(2-propoxyphenyl)methylideneamino]ethyl]methanimine
CID 67897520
dizinc;acetonitrile;lanthanum(3+);bis(2-methoxy-6-[2-[(3-methoxy-2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate);diisothiocyanate;nitrate
CID 139167142

Frequently Asked Questions

What is the IUPAC name of dicopper;bis(2-ethoxy-6-[2-[(3-ethoxy-2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate);propan-2-one;rubidium(1+);tetraphenylboranuide;hydrate?
The IUPAC name of dicopper;bis(2-ethoxy-6-[2-[(3-ethoxy-2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate);propan-2-one;rubidium(1+);tetraphenylboranuide;hydrate (CID 139197722) is dicopper;bis(2-ethoxy-6-[2-[(3-ethoxy-2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate);propan-2-one;rubidium(1+);tetraphenylboranuide;hydrate.
What is the SMILES notation for dicopper;bis(2-ethoxy-6-[2-[(3-ethoxy-2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate);propan-2-one;rubidium(1+);tetraphenylboranuide;hydrate?
The canonical SMILES for dicopper;bis(2-ethoxy-6-[2-[(3-ethoxy-2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate);propan-2-one;rubidium(1+);tetraphenylboranuide;hydrate is CC(C)=O.CCOc1cccc(/C=N/CC/N=C/c2cccc(OCC)c2[O-])c1[O-].CCOc1cccc(/C=N/CC/N=C/c2cccc(OCC)c2[O-])c1[O-].O.[Cu+2].[Cu+2].[Rb+].c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of dicopper;bis(2-ethoxy-6-[2-[(3-ethoxy-2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate);propan-2-one;rubidium(1+);tetraphenylboranuide;hydrate?
The InChIKey is IPYQWDPZOVJACA-JTTRBOADSA-J. The full InChI is InChI=1S/C24H20B.2C20H24N2O4.C3H6O.2Cu.H2O.Rb/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;2*1-3-25-17-9-5-7-15(19(17)23)13-21-11-12-22-14-16-8-6-10-18(20(16)24)26-4-2;1-3(2)4;;;;/h1-20H;2*5-10,13-14,23-24H,3-4,11-12H2,1-2H3;1-2H3;;;1H2;/q-1;;;;2*+2;;+1/p-4/b;2*21-13+,22-14+;;;;;.
What are the key properties of dicopper;bis(2-ethoxy-6-[2-[(3-ethoxy-2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate);propan-2-one;rubidium(1+);tetraphenylboranuide;hydrate?
dicopper;bis(2-ethoxy-6-[2-[(3-ethoxy-2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate);propan-2-one;rubidium(1+);tetraphenylboranuide;hydrate has a molecular weight of 1316.70 g/mol, XLogP of 4.17, 22 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper;bis(2-ethoxy-6-[2-[(3-ethoxy-2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate);propan-2-one;rubidium(1+);tetraphenylboranuide;hydrate is sourced from PubChem (CID 139197722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).