dicopper;bis(pyridine-2-carbonitrile);tetraacetate

C20H20Cu2N4O8 — CID 139086400

IUPACdicopper;bis(pyridine-2-carbonitrile);tetraacetate
SMILESCC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].N#Cc1ccccn1.N#Cc1ccccn1.[Cu+2].[Cu+2]
InChIInChI=1S/2C6H4N2.4C2H4O2.2Cu/c2*7-5-6-3-1-2-4-8-6;4*1-2(3)4;;/h2*1-4H;4*1H3,(H,3,4);;/q;;;;;;2*+2/p-4
InChIKeySGZWXQFLRPYXGA-UHFFFAOYSA-J
MW571.49 g/mol
LogP-3.07
Rot. Bonds

About dicopper;bis(pyridine-2-carbonitrile);tetraacetate

dicopper;bis(pyridine-2-carbonitrile);tetraacetate (PubChem CID 139086400) has the molecular formula C20H20Cu2N4O8 and a molecular weight of 571.49 g/mol. Its IUPAC name is dicopper;bis(pyridine-2-carbonitrile);tetraacetate.

Molecular Properties

Compound Namedicopper;bis(pyridine-2-carbonitrile);tetraacetate
PubChem CID139086400
Molecular FormulaC20H20Cu2N4O8
Molecular Weight571.49 g/mol
Exact Mass569.99
IUPAC Namedicopper;bis(pyridine-2-carbonitrile);tetraacetate
SMILESCC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].N#Cc1ccccn1.N#Cc1ccccn1.[Cu+2].[Cu+2]
InChIInChI=1S/2C6H4N2.4C2H4O2.2Cu/c2*7-5-6-3-1-2-4-8-6;4*1-2(3)4;;/h2*1-4H;4*1H3,(H,3,4);;/q;;;;;;2*+2/p-4
InChIKeySGZWXQFLRPYXGA-UHFFFAOYSA-J
XLogP-3.07
TPSA233.88 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.49
LogP ≤ 5-3.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of dicopper;bis(pyridine-2-carbonitrile);tetraacetate?
The IUPAC name of dicopper;bis(pyridine-2-carbonitrile);tetraacetate (CID 139086400) is dicopper;bis(pyridine-2-carbonitrile);tetraacetate.
What is the SMILES notation for dicopper;bis(pyridine-2-carbonitrile);tetraacetate?
The canonical SMILES for dicopper;bis(pyridine-2-carbonitrile);tetraacetate is CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].N#Cc1ccccn1.N#Cc1ccccn1.[Cu+2].[Cu+2].
What is the InChIKey of dicopper;bis(pyridine-2-carbonitrile);tetraacetate?
The InChIKey is SGZWXQFLRPYXGA-UHFFFAOYSA-J. The full InChI is InChI=1S/2C6H4N2.4C2H4O2.2Cu/c2*7-5-6-3-1-2-4-8-6;4*1-2(3)4;;/h2*1-4H;4*1H3,(H,3,4);;/q;;;;;;2*+2/p-4.
What are the key properties of dicopper;bis(pyridine-2-carbonitrile);tetraacetate?
dicopper;bis(pyridine-2-carbonitrile);tetraacetate has a molecular weight of 571.49 g/mol, XLogP of -3.07, 0 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper;bis(pyridine-2-carbonitrile);tetraacetate is sourced from PubChem (CID 139086400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).