dicopper;tetrakis(pyridine-4-carboxamide);tetraacetate

C32H36Cu2N8O12 — CID 139078443

IUPACdicopper;tetrakis(pyridine-4-carboxamide);tetraacetate
SMILESCC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].NC(=O)c1ccncc1.NC(=O)c1ccncc1.NC(=O)c1ccncc1.NC(=O)c1ccncc1.[Cu+2].[Cu+2]
InChIInChI=1S/4C6H6N2O.4C2H4O2.2Cu/c4*7-6(9)5-1-3-8-4-2-5;4*1-2(3)4;;/h4*1-4H,(H2,7,9);4*1H3,(H,3,4);;/q;;;;;;;;2*+2/p-4
InChIKeyNCQJWQDZGWRVDR-UHFFFAOYSA-J
MW851.78 g/mol
LogP-4.26
Rot. Bonds4

About dicopper;tetrakis(pyridine-4-carboxamide);tetraacetate

dicopper;tetrakis(pyridine-4-carboxamide);tetraacetate (PubChem CID 139078443) has the molecular formula C32H36Cu2N8O12 and a molecular weight of 851.78 g/mol. Its IUPAC name is dicopper;tetrakis(pyridine-4-carboxamide);tetraacetate.

Molecular Properties

Compound Namedicopper;tetrakis(pyridine-4-carboxamide);tetraacetate
PubChem CID139078443
Molecular FormulaC32H36Cu2N8O12
Molecular Weight851.78 g/mol
Exact Mass850.10
IUPAC Namedicopper;tetrakis(pyridine-4-carboxamide);tetraacetate
SMILESCC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].NC(=O)c1ccncc1.NC(=O)c1ccncc1.NC(=O)c1ccncc1.NC(=O)c1ccncc1.[Cu+2].[Cu+2]
InChIInChI=1S/4C6H6N2O.4C2H4O2.2Cu/c4*7-6(9)5-1-3-8-4-2-5;4*1-2(3)4;;/h4*1-4H,(H2,7,9);4*1H3,(H,3,4);;/q;;;;;;;;2*+2/p-4
InChIKeyNCQJWQDZGWRVDR-UHFFFAOYSA-J
XLogP-4.26
TPSA384.44 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.78
LogP ≤ 5-4.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

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Frequently Asked Questions

What is the IUPAC name of dicopper;tetrakis(pyridine-4-carboxamide);tetraacetate?
The IUPAC name of dicopper;tetrakis(pyridine-4-carboxamide);tetraacetate (CID 139078443) is dicopper;tetrakis(pyridine-4-carboxamide);tetraacetate.
What is the SMILES notation for dicopper;tetrakis(pyridine-4-carboxamide);tetraacetate?
The canonical SMILES for dicopper;tetrakis(pyridine-4-carboxamide);tetraacetate is CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].NC(=O)c1ccncc1.NC(=O)c1ccncc1.NC(=O)c1ccncc1.NC(=O)c1ccncc1.[Cu+2].[Cu+2].
What is the InChIKey of dicopper;tetrakis(pyridine-4-carboxamide);tetraacetate?
The InChIKey is NCQJWQDZGWRVDR-UHFFFAOYSA-J. The full InChI is InChI=1S/4C6H6N2O.4C2H4O2.2Cu/c4*7-6(9)5-1-3-8-4-2-5;4*1-2(3)4;;/h4*1-4H,(H2,7,9);4*1H3,(H,3,4);;/q;;;;;;;;2*+2/p-4.
What are the key properties of dicopper;tetrakis(pyridine-4-carboxamide);tetraacetate?
dicopper;tetrakis(pyridine-4-carboxamide);tetraacetate has a molecular weight of 851.78 g/mol, XLogP of -4.26, 4 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper;tetrakis(pyridine-4-carboxamide);tetraacetate is sourced from PubChem (CID 139078443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).