cobalt(2+);bis(cobalt(3+));bis(dichloromethane);bis(2-[2-[(2,4-dimethoxy-6-oxidophenyl)methylideneamino]ethyliminomethyl]-3,5-dimethoxyphenolate);tetraacetate

C50H60Cl4Co3N4O20 — CID 139080703

IUPACcobalt(2+);bis(cobalt(3+));bis(dichloromethane);bis(2-[2-[(2,4-dimethoxy-6-oxidophenyl)methylideneamino]ethyliminomethyl]-3,5-dimethoxyphenolate);tetraacetate
SMILESCC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].COc1cc([O-])c(/C=N/CC/N=C/c2c([O-])cc(OC)cc2OC)c(OC)c1.COc1cc([O-])c(/C=N/CC/N=C/c2c([O-])cc(OC)cc2OC)c(OC)c1.ClCCl.ClCCl.[Co+2].[Co+3].[Co+3]
InChIInChI=1S/2C20H24N2O6.4C2H4O2.2CH2Cl2.3Co/c2*1-25-13-7-17(23)15(19(9-13)27-3)11-21-5-6-22-12-16-18(24)8-14(26-2)10-20(16)28-4;4*1-2(3)4;2*2-1-3;;;/h2*7-12,23-24H,5-6H2,1-4H3;4*1H3,(H,3,4);2*1H2;;;/q;;;;;;;;+2;2*+3/p-8/b2*21-11+,22-12+;;;;;;;;;
InChIKeyVAIOGCXEZWQIIN-QWWKJFANSA-F
MW1355.65 g/mol
LogP0.67
Rot. Bonds18

About cobalt(2+);bis(cobalt(3+));bis(dichloromethane);bis(2-[2-[(2,4-dimethoxy-6-oxidophenyl)methylideneamino]ethyliminomethyl]-3,5-dimethoxyphenolate);tetraacetate

cobalt(2+);bis(cobalt(3+));bis(dichloromethane);bis(2-[2-[(2,4-dimethoxy-6-oxidophenyl)methylideneamino]ethyliminomethyl]-3,5-dimethoxyphenolate);tetraacetate (PubChem CID 139080703) has the molecular formula C50H60Cl4Co3N4O20 and a molecular weight of 1355.65 g/mol. Its IUPAC name is cobalt(2+);bis(cobalt(3+));bis(dichloromethane);bis(2-[2-[(2,4-dimethoxy-6-oxidophenyl)methylideneamino]ethyliminomethyl]-3,5-dimethoxyphenolate);tetraacetate.

Molecular Properties

Compound Namecobalt(2+);bis(cobalt(3+));bis(dichloromethane);bis(2-[2-[(2,4-dimethoxy-6-oxidophenyl)methylideneamino]ethyliminomethyl]-3,5-dimethoxyphenolate);tetraacetate
PubChem CID139080703
Molecular FormulaC50H60Cl4Co3N4O20
Molecular Weight1355.65 g/mol
Exact Mass1353.06
IUPAC Namecobalt(2+);bis(cobalt(3+));bis(dichloromethane);bis(2-[2-[(2,4-dimethoxy-6-oxidophenyl)methylideneamino]ethyliminomethyl]-3,5-dimethoxyphenolate);tetraacetate
SMILESCC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].COc1cc([O-])c(/C=N/CC/N=C/c2c([O-])cc(OC)cc2OC)c(OC)c1.COc1cc([O-])c(/C=N/CC/N=C/c2c([O-])cc(OC)cc2OC)c(OC)c1.ClCCl.ClCCl.[Co+2].[Co+3].[Co+3]
InChIInChI=1S/2C20H24N2O6.4C2H4O2.2CH2Cl2.3Co/c2*1-25-13-7-17(23)15(19(9-13)27-3)11-21-5-6-22-12-16-18(24)8-14(26-2)10-20(16)28-4;4*1-2(3)4;2*2-1-3;;;/h2*7-12,23-24H,5-6H2,1-4H3;4*1H3,(H,3,4);2*1H2;;;/q;;;;;;;;+2;2*+3/p-8/b2*21-11+,22-12+;;;;;;;;;
InChIKeyVAIOGCXEZWQIIN-QWWKJFANSA-F
XLogP0.67
TPSA376.04 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds18
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001355.65
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

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Related Compounds

5-methoxy-2-[2-[(4-methoxy-2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate
CID 102108359
2-[3-[2-[3-[(2-hydroxy-4,6-dimethoxyphenyl)methylideneamino]propylamino]ethylamino]propyliminomethyl]-3,5-dimethoxyphenol;iron
CID 135456094
(1E,6E)-1,7-bis(2,4,6-trimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 155805094
(NE)-N-[(2,4,6-trimethoxyphenyl)methylidene]sulfamoyl fluoride
CID 163366457
dichloromethane;2,2-dimethylpropanoate;manganese(3+);2-methoxy-6-[3-[(3-methoxy-2-oxidophenyl)methylideneamino]propyliminomethyl]phenolate
CID 139162468
disodium;2-methoxy-6-[2-[(3-methoxy-2-oxido-5-sulfophenyl)methylideneamino]ethyliminomethyl]-4-sulfophenolate
CID 101498633
4-(4-formyl-3,5-dimethoxyphenoxy)butanoate
CID 7006644
(2E,4E)-3-methyl-5-(2,4,6-trimethoxyphenyl)penta-2,4-dienal
CID 51040851
1,1-diamino-N-[(2,4,6-trimethoxyphenyl)methylideneamino]methanimine oxide
CID 173236616
2-(3-chloroprop-1-enyl)-3,5-dimethoxyphenol
CID 169478473
2-methyl-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-amine
CID 79330053
1-(2,4,6-trimethoxyanilino)propan-2-one
CID 115234477

Frequently Asked Questions

What is the IUPAC name of cobalt(2+);bis(cobalt(3+));bis(dichloromethane);bis(2-[2-[(2,4-dimethoxy-6-oxidophenyl)methylideneamino]ethyliminomethyl]-3,5-dimethoxyphenolate);tetraacetate?
The IUPAC name of cobalt(2+);bis(cobalt(3+));bis(dichloromethane);bis(2-[2-[(2,4-dimethoxy-6-oxidophenyl)methylideneamino]ethyliminomethyl]-3,5-dimethoxyphenolate);tetraacetate (CID 139080703) is cobalt(2+);bis(cobalt(3+));bis(dichloromethane);bis(2-[2-[(2,4-dimethoxy-6-oxidophenyl)methylideneamino]ethyliminomethyl]-3,5-dimethoxyphenolate);tetraacetate.
What is the SMILES notation for cobalt(2+);bis(cobalt(3+));bis(dichloromethane);bis(2-[2-[(2,4-dimethoxy-6-oxidophenyl)methylideneamino]ethyliminomethyl]-3,5-dimethoxyphenolate);tetraacetate?
The canonical SMILES for cobalt(2+);bis(cobalt(3+));bis(dichloromethane);bis(2-[2-[(2,4-dimethoxy-6-oxidophenyl)methylideneamino]ethyliminomethyl]-3,5-dimethoxyphenolate);tetraacetate is CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].COc1cc([O-])c(/C=N/CC/N=C/c2c([O-])cc(OC)cc2OC)c(OC)c1.COc1cc([O-])c(/C=N/CC/N=C/c2c([O-])cc(OC)cc2OC)c(OC)c1.ClCCl.ClCCl.[Co+2].[Co+3].[Co+3].
What is the InChIKey of cobalt(2+);bis(cobalt(3+));bis(dichloromethane);bis(2-[2-[(2,4-dimethoxy-6-oxidophenyl)methylideneamino]ethyliminomethyl]-3,5-dimethoxyphenolate);tetraacetate?
The InChIKey is VAIOGCXEZWQIIN-QWWKJFANSA-F. The full InChI is InChI=1S/2C20H24N2O6.4C2H4O2.2CH2Cl2.3Co/c2*1-25-13-7-17(23)15(19(9-13)27-3)11-21-5-6-22-12-16-18(24)8-14(26-2)10-20(16)28-4;4*1-2(3)4;2*2-1-3;;;/h2*7-12,23-24H,5-6H2,1-4H3;4*1H3,(H,3,4);2*1H2;;;/q;;;;;;;;+2;2*+3/p-8/b2*21-11+,22-12+;;;;;;;;;.
What are the key properties of cobalt(2+);bis(cobalt(3+));bis(dichloromethane);bis(2-[2-[(2,4-dimethoxy-6-oxidophenyl)methylideneamino]ethyliminomethyl]-3,5-dimethoxyphenolate);tetraacetate?
cobalt(2+);bis(cobalt(3+));bis(dichloromethane);bis(2-[2-[(2,4-dimethoxy-6-oxidophenyl)methylideneamino]ethyliminomethyl]-3,5-dimethoxyphenolate);tetraacetate has a molecular weight of 1355.65 g/mol, XLogP of 0.67, 18 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for cobalt(2+);bis(cobalt(3+));bis(dichloromethane);bis(2-[2-[(2,4-dimethoxy-6-oxidophenyl)methylideneamino]ethyliminomethyl]-3,5-dimethoxyphenolate);tetraacetate is sourced from PubChem (CID 139080703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).