dicopper;bis(N,N-dimethylpyridin-4-amine);tetrabenzoate

C42H40Cu2N4O8 — CID 139060226

IUPACdicopper;bis(N,N-dimethylpyridin-4-amine);tetrabenzoate
SMILESCN(C)c1ccncc1.CN(C)c1ccncc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.[Cu+2].[Cu+2]
InChIInChI=1S/2C7H10N2.4C7H6O2.2Cu/c2*1-9(2)7-3-5-8-6-4-7;4*8-7(9)6-4-2-1-3-5-6;;/h2*3-6H,1-2H3;4*1-5H,(H,8,9);;/q;;;;;;2*+2/p-4
InChIKeyALKVBMKNMMULIL-UHFFFAOYSA-J
MW855.89 g/mol
LogP2.49
Rot. Bonds6

About dicopper;bis(N,N-dimethylpyridin-4-amine);tetrabenzoate

dicopper;bis(N,N-dimethylpyridin-4-amine);tetrabenzoate (PubChem CID 139060226) has the molecular formula C42H40Cu2N4O8 and a molecular weight of 855.89 g/mol. Its IUPAC name is dicopper;bis(N,N-dimethylpyridin-4-amine);tetrabenzoate.

Molecular Properties

Compound Namedicopper;bis(N,N-dimethylpyridin-4-amine);tetrabenzoate
PubChem CID139060226
Molecular FormulaC42H40Cu2N4O8
Molecular Weight855.89 g/mol
Exact Mass854.14
IUPAC Namedicopper;bis(N,N-dimethylpyridin-4-amine);tetrabenzoate
SMILESCN(C)c1ccncc1.CN(C)c1ccncc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.[Cu+2].[Cu+2]
InChIInChI=1S/2C7H10N2.4C7H6O2.2Cu/c2*1-9(2)7-3-5-8-6-4-7;4*8-7(9)6-4-2-1-3-5-6;;/h2*3-6H,1-2H3;4*1-5H,(H,8,9);;/q;;;;;;2*+2/p-4
InChIKeyALKVBMKNMMULIL-UHFFFAOYSA-J
XLogP2.49
TPSA192.78 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.89
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze dicopper;bis(N,N-dimethylpyridin-4-amine);tetrabenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dicopper;bis(N,N-dimethylpyridin-4-amine);tetrabenzoate?
The IUPAC name of dicopper;bis(N,N-dimethylpyridin-4-amine);tetrabenzoate (CID 139060226) is dicopper;bis(N,N-dimethylpyridin-4-amine);tetrabenzoate.
What is the SMILES notation for dicopper;bis(N,N-dimethylpyridin-4-amine);tetrabenzoate?
The canonical SMILES for dicopper;bis(N,N-dimethylpyridin-4-amine);tetrabenzoate is CN(C)c1ccncc1.CN(C)c1ccncc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.[Cu+2].[Cu+2].
What is the InChIKey of dicopper;bis(N,N-dimethylpyridin-4-amine);tetrabenzoate?
The InChIKey is ALKVBMKNMMULIL-UHFFFAOYSA-J. The full InChI is InChI=1S/2C7H10N2.4C7H6O2.2Cu/c2*1-9(2)7-3-5-8-6-4-7;4*8-7(9)6-4-2-1-3-5-6;;/h2*3-6H,1-2H3;4*1-5H,(H,8,9);;/q;;;;;;2*+2/p-4.
What are the key properties of dicopper;bis(N,N-dimethylpyridin-4-amine);tetrabenzoate?
dicopper;bis(N,N-dimethylpyridin-4-amine);tetrabenzoate has a molecular weight of 855.89 g/mol, XLogP of 2.49, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper;bis(N,N-dimethylpyridin-4-amine);tetrabenzoate is sourced from PubChem (CID 139060226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).