tetracopper;acetonitrile;bis(2,6-bis(benzyliminomethyl)-4-methylphenolate);oxygen(2-);tetraacetate

C56H57Cu4N5O11 — CID 139150249

IUPACtetracopper;acetonitrile;bis(2,6-bis(benzyliminomethyl)-4-methylphenolate);oxygen(2-);tetraacetate
SMILESCC#N.CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].Cc1cc(/C=N/Cc2ccccc2)c([O-])c(/C=N/Cc2ccccc2)c1.Cc1cc(/C=N/Cc2ccccc2)c([O-])c(/C=N/Cc2ccccc2)c1.[Cu+2].[Cu+2].[Cu+2].[Cu+2].[O-2]
InChIInChI=1S/2C23H22N2O.C2H3N.4C2H4O2.4Cu.O/c2*1-18-12-21(16-24-14-19-8-4-2-5-9-19)23(26)22(13-18)17-25-15-20-10-6-3-7-11-20;1-2-3;4*1-2(3)4;;;;;/h2*2-13,16-17,26H,14-15H2,1H3;1H3;4*1H3,(H,3,4);;;;;/q;;;;;;;4*+2;-2/p-6/b2*24-16+,25-17+;;;;;;;;;;
InChIKeyBXLZPGRQIZVELM-DTZNLTFASA-H
MW1230.28 g/mol
LogP4.04
Rot. Bonds12

About tetracopper;acetonitrile;bis(2,6-bis(benzyliminomethyl)-4-methylphenolate);oxygen(2-);tetraacetate

tetracopper;acetonitrile;bis(2,6-bis(benzyliminomethyl)-4-methylphenolate);oxygen(2-);tetraacetate (PubChem CID 139150249) has the molecular formula C56H57Cu4N5O11 and a molecular weight of 1230.28 g/mol. Its IUPAC name is tetracopper;acetonitrile;bis(2,6-bis(benzyliminomethyl)-4-methylphenolate);oxygen(2-);tetraacetate.

Molecular Properties

Compound Nametetracopper;acetonitrile;bis(2,6-bis(benzyliminomethyl)-4-methylphenolate);oxygen(2-);tetraacetate
PubChem CID139150249
Molecular FormulaC56H57Cu4N5O11
Molecular Weight1230.28 g/mol
Exact Mass1227.12
IUPAC Nametetracopper;acetonitrile;bis(2,6-bis(benzyliminomethyl)-4-methylphenolate);oxygen(2-);tetraacetate
SMILESCC#N.CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].Cc1cc(/C=N/Cc2ccccc2)c([O-])c(/C=N/Cc2ccccc2)c1.Cc1cc(/C=N/Cc2ccccc2)c([O-])c(/C=N/Cc2ccccc2)c1.[Cu+2].[Cu+2].[Cu+2].[Cu+2].[O-2]
InChIInChI=1S/2C23H22N2O.C2H3N.4C2H4O2.4Cu.O/c2*1-18-12-21(16-24-14-19-8-4-2-5-9-19)23(26)22(13-18)17-25-15-20-10-6-3-7-11-20;1-2-3;4*1-2(3)4;;;;;/h2*2-13,16-17,26H,14-15H2,1H3;1H3;4*1H3,(H,3,4);;;;;/q;;;;;;;4*+2;-2/p-6/b2*24-16+,25-17+;;;;;;;;;;
InChIKeyBXLZPGRQIZVELM-DTZNLTFASA-H
XLogP4.04
TPSA308.37 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001230.28
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tetracopper;acetonitrile;bis(2,6-bis(benzyliminomethyl)-4-methylphenolate);oxygen(2-);tetraacetate?
The IUPAC name of tetracopper;acetonitrile;bis(2,6-bis(benzyliminomethyl)-4-methylphenolate);oxygen(2-);tetraacetate (CID 139150249) is tetracopper;acetonitrile;bis(2,6-bis(benzyliminomethyl)-4-methylphenolate);oxygen(2-);tetraacetate.
What is the SMILES notation for tetracopper;acetonitrile;bis(2,6-bis(benzyliminomethyl)-4-methylphenolate);oxygen(2-);tetraacetate?
The canonical SMILES for tetracopper;acetonitrile;bis(2,6-bis(benzyliminomethyl)-4-methylphenolate);oxygen(2-);tetraacetate is CC#N.CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].Cc1cc(/C=N/Cc2ccccc2)c([O-])c(/C=N/Cc2ccccc2)c1.Cc1cc(/C=N/Cc2ccccc2)c([O-])c(/C=N/Cc2ccccc2)c1.[Cu+2].[Cu+2].[Cu+2].[Cu+2].[O-2].
What is the InChIKey of tetracopper;acetonitrile;bis(2,6-bis(benzyliminomethyl)-4-methylphenolate);oxygen(2-);tetraacetate?
The InChIKey is BXLZPGRQIZVELM-DTZNLTFASA-H. The full InChI is InChI=1S/2C23H22N2O.C2H3N.4C2H4O2.4Cu.O/c2*1-18-12-21(16-24-14-19-8-4-2-5-9-19)23(26)22(13-18)17-25-15-20-10-6-3-7-11-20;1-2-3;4*1-2(3)4;;;;;/h2*2-13,16-17,26H,14-15H2,1H3;1H3;4*1H3,(H,3,4);;;;;/q;;;;;;;4*+2;-2/p-6/b2*24-16+,25-17+;;;;;;;;;;.
What are the key properties of tetracopper;acetonitrile;bis(2,6-bis(benzyliminomethyl)-4-methylphenolate);oxygen(2-);tetraacetate?
tetracopper;acetonitrile;bis(2,6-bis(benzyliminomethyl)-4-methylphenolate);oxygen(2-);tetraacetate has a molecular weight of 1230.28 g/mol, XLogP of 4.04, 12 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tetracopper;acetonitrile;bis(2,6-bis(benzyliminomethyl)-4-methylphenolate);oxygen(2-);tetraacetate is sourced from PubChem (CID 139150249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).