tetracopper;methanol;bis(N-quinolin-8-ylpyrazine-2-carboximidate);hexaacetate

C44H52Cu4N8O18 — CID 139088853

IUPACtetracopper;methanol;bis(N-quinolin-8-ylpyrazine-2-carboximidate);hexaacetate
SMILESCC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CO.CO.CO.CO.[Cu+2].[Cu+2].[Cu+2].[Cu+2].[O-]/C(=N\c1cccc2cccnc12)c1cnccn1.[O-]/C(=N\c1cccc2cccnc12)c1cnccn1
InChIInChI=1S/2C14H10N4O.6C2H4O2.4CH4O.4Cu/c2*19-14(12-9-15-7-8-16-12)18-11-5-1-3-10-4-2-6-17-13(10)11;6*1-2(3)4;4*1-2;;;;/h2*1-9H,(H,18,19);6*1H3,(H,3,4);4*2H,1H3;;;;/q;;;;;;;;;;;;4*+2/p-8
InChIKeyOVLGYPFVGMNVNG-UHFFFAOYSA-F
MW1235.12 g/mol
LogP-6.11
Rot. Bonds4

About tetracopper;methanol;bis(N-quinolin-8-ylpyrazine-2-carboximidate);hexaacetate

tetracopper;methanol;bis(N-quinolin-8-ylpyrazine-2-carboximidate);hexaacetate (PubChem CID 139088853) has the molecular formula C44H52Cu4N8O18 and a molecular weight of 1235.12 g/mol. Its IUPAC name is tetracopper;methanol;bis(N-quinolin-8-ylpyrazine-2-carboximidate);hexaacetate.

Molecular Properties

Compound Nametetracopper;methanol;bis(N-quinolin-8-ylpyrazine-2-carboximidate);hexaacetate
PubChem CID139088853
Molecular FormulaC44H52Cu4N8O18
Molecular Weight1235.12 g/mol
Exact Mass1232.06
IUPAC Nametetracopper;methanol;bis(N-quinolin-8-ylpyrazine-2-carboximidate);hexaacetate
SMILESCC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CO.CO.CO.CO.[Cu+2].[Cu+2].[Cu+2].[Cu+2].[O-]/C(=N\c1cccc2cccnc12)c1cnccn1.[O-]/C(=N\c1cccc2cccnc12)c1cnccn1
InChIInChI=1S/2C14H10N4O.6C2H4O2.4CH4O.4Cu/c2*19-14(12-9-15-7-8-16-12)18-11-5-1-3-10-4-2-6-17-13(10)11;6*1-2(3)4;4*1-2;;;;/h2*1-9H,(H,18,19);6*1H3,(H,3,4);4*2H,1H3;;;;/q;;;;;;;;;;;;4*+2/p-8
InChIKeyOVLGYPFVGMNVNG-UHFFFAOYSA-F
XLogP-6.11
TPSA469.88 Ų
H-Bond Donors4
H-Bond Acceptors26
Rotatable Bonds4
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001235.12
LogP ≤ 5-6.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

copper;quinolin-8-ol;diacetate
CID 161290532
1-[6-(C-methyl-N-quinolin-8-ylcarbonimidoyl)-2-pyridinyl]ethanone
CID 138733938
N-quinolin-8-ylpyrazine-2-carboxamide
CID 139088852
1-phenyl-3-quinolin-8-yliminobutan-1-one
CID 90728099
5-quinolin-8-yliminoheptan-3-one
CID 139343067
N'-quinolin-8-ylpropanimidamide
CID 63174469
lead(2+);1,10-phenanthroline;acetate;benzoate;hydrate
CID 139077114
2-amino-3-methyl-N-quinolin-8-ylbutanimidate;chloroplatinum(1+)
CID 11561912
bis(1,10-phenanthroline-2-carboxylate);ruthenium(2+)
CID 175903843
1-hydroxy-2-quinolin-8-ylguanidine
CID 62484126
dipotassium;quinolin-8-ol;carbonate
CID 174968438
pyrazin-2-yl(pyridin-2-yl)methanone
CID 22931525

Frequently Asked Questions

What is the IUPAC name of tetracopper;methanol;bis(N-quinolin-8-ylpyrazine-2-carboximidate);hexaacetate?
The IUPAC name of tetracopper;methanol;bis(N-quinolin-8-ylpyrazine-2-carboximidate);hexaacetate (CID 139088853) is tetracopper;methanol;bis(N-quinolin-8-ylpyrazine-2-carboximidate);hexaacetate.
What is the SMILES notation for tetracopper;methanol;bis(N-quinolin-8-ylpyrazine-2-carboximidate);hexaacetate?
The canonical SMILES for tetracopper;methanol;bis(N-quinolin-8-ylpyrazine-2-carboximidate);hexaacetate is CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CO.CO.CO.CO.[Cu+2].[Cu+2].[Cu+2].[Cu+2].[O-]/C(=N\c1cccc2cccnc12)c1cnccn1.[O-]/C(=N\c1cccc2cccnc12)c1cnccn1.
What is the InChIKey of tetracopper;methanol;bis(N-quinolin-8-ylpyrazine-2-carboximidate);hexaacetate?
The InChIKey is OVLGYPFVGMNVNG-UHFFFAOYSA-F. The full InChI is InChI=1S/2C14H10N4O.6C2H4O2.4CH4O.4Cu/c2*19-14(12-9-15-7-8-16-12)18-11-5-1-3-10-4-2-6-17-13(10)11;6*1-2(3)4;4*1-2;;;;/h2*1-9H,(H,18,19);6*1H3,(H,3,4);4*2H,1H3;;;;/q;;;;;;;;;;;;4*+2/p-8.
What are the key properties of tetracopper;methanol;bis(N-quinolin-8-ylpyrazine-2-carboximidate);hexaacetate?
tetracopper;methanol;bis(N-quinolin-8-ylpyrazine-2-carboximidate);hexaacetate has a molecular weight of 1235.12 g/mol, XLogP of -6.11, 4 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for tetracopper;methanol;bis(N-quinolin-8-ylpyrazine-2-carboximidate);hexaacetate is sourced from PubChem (CID 139088853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).