dicopper;bis(3-methylpyridine);tetrabenzoate

C40H34Cu2N2O8 — CID 139063115

IUPACdicopper;bis(3-methylpyridine);tetrabenzoate
SMILESCc1cccnc1.Cc1cccnc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.[Cu+2].[Cu+2]
InChIInChI=1S/4C7H6O2.2C6H7N.2Cu/c4*8-7(9)6-4-2-1-3-5-6;2*1-6-3-2-4-7-5-6;;/h4*1-5H,(H,8,9);2*2-5H,1H3;;/q;;;;;;2*+2/p-4
InChIKeyXEWMJHZRKATTKD-UHFFFAOYSA-J
MW797.81 g/mol
LogP2.98
Rot. Bonds4

About dicopper;bis(3-methylpyridine);tetrabenzoate

dicopper;bis(3-methylpyridine);tetrabenzoate (PubChem CID 139063115) has the molecular formula C40H34Cu2N2O8 and a molecular weight of 797.81 g/mol. Its IUPAC name is dicopper;bis(3-methylpyridine);tetrabenzoate.

Molecular Properties

Compound Namedicopper;bis(3-methylpyridine);tetrabenzoate
PubChem CID139063115
Molecular FormulaC40H34Cu2N2O8
Molecular Weight797.81 g/mol
Exact Mass796.09
IUPAC Namedicopper;bis(3-methylpyridine);tetrabenzoate
SMILESCc1cccnc1.Cc1cccnc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.[Cu+2].[Cu+2]
InChIInChI=1S/4C7H6O2.2C6H7N.2Cu/c4*8-7(9)6-4-2-1-3-5-6;2*1-6-3-2-4-7-5-6;;/h4*1-5H,(H,8,9);2*2-5H,1H3;;/q;;;;;;2*+2/p-4
InChIKeyXEWMJHZRKATTKD-UHFFFAOYSA-J
XLogP2.98
TPSA186.30 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500797.81
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze dicopper;bis(3-methylpyridine);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(3-methylpyridine);tetrabenzoate?
The IUPAC name of dicopper;bis(3-methylpyridine);tetrabenzoate (CID 139063115) is dicopper;bis(3-methylpyridine);tetrabenzoate.
What is the SMILES notation for dicopper;bis(3-methylpyridine);tetrabenzoate?
The canonical SMILES for dicopper;bis(3-methylpyridine);tetrabenzoate is Cc1cccnc1.Cc1cccnc1.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(3-methylpyridine);tetrabenzoate?
The InChIKey is XEWMJHZRKATTKD-UHFFFAOYSA-J. The full InChI is InChI=1S/4C7H6O2.2C6H7N.2Cu/c4*8-7(9)6-4-2-1-3-5-6;2*1-6-3-2-4-7-5-6;;/h4*1-5H,(H,8,9);2*2-5H,1H3;;/q;;;;;;2*+2/p-4.
What are the key properties of dicopper;bis(3-methylpyridine);tetrabenzoate?
dicopper;bis(3-methylpyridine);tetrabenzoate has a molecular weight of 797.81 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper;bis(3-methylpyridine);tetrabenzoate is sourced from PubChem (CID 139063115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).