dicopper;bis(4-ethylpyridine);tetrabenzoate

C42H38Cu2N2O8 — CID 139071170

IUPACdicopper;bis(4-ethylpyridine);tetrabenzoate
SMILESCCc1ccncc1.CCc1ccncc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.[Cu+2].[Cu+2]
InChIInChI=1S/2C7H9N.4C7H6O2.2Cu/c2*1-2-7-3-5-8-6-4-7;4*8-7(9)6-4-2-1-3-5-6;;/h2*3-6H,2H2,1H3;4*1-5H,(H,8,9);;/q;;;;;;2*+2/p-4
InChIKeyNBWWTMKEWJEZID-UHFFFAOYSA-J
MW825.86 g/mol
LogP3.48
Rot. Bonds6

About dicopper;bis(4-ethylpyridine);tetrabenzoate

dicopper;bis(4-ethylpyridine);tetrabenzoate (PubChem CID 139071170) has the molecular formula C42H38Cu2N2O8 and a molecular weight of 825.86 g/mol. Its IUPAC name is dicopper;bis(4-ethylpyridine);tetrabenzoate.

Molecular Properties

Compound Namedicopper;bis(4-ethylpyridine);tetrabenzoate
PubChem CID139071170
Molecular FormulaC42H38Cu2N2O8
Molecular Weight825.86 g/mol
Exact Mass824.12
IUPAC Namedicopper;bis(4-ethylpyridine);tetrabenzoate
SMILESCCc1ccncc1.CCc1ccncc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.[Cu+2].[Cu+2]
InChIInChI=1S/2C7H9N.4C7H6O2.2Cu/c2*1-2-7-3-5-8-6-4-7;4*8-7(9)6-4-2-1-3-5-6;;/h2*3-6H,2H2,1H3;4*1-5H,(H,8,9);;/q;;;;;;2*+2/p-4
InChIKeyNBWWTMKEWJEZID-UHFFFAOYSA-J
XLogP3.48
TPSA186.30 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500825.86
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of dicopper;bis(4-ethylpyridine);tetrabenzoate?
The IUPAC name of dicopper;bis(4-ethylpyridine);tetrabenzoate (CID 139071170) is dicopper;bis(4-ethylpyridine);tetrabenzoate.
What is the SMILES notation for dicopper;bis(4-ethylpyridine);tetrabenzoate?
The canonical SMILES for dicopper;bis(4-ethylpyridine);tetrabenzoate is CCc1ccncc1.CCc1ccncc1.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(4-ethylpyridine);tetrabenzoate?
The InChIKey is NBWWTMKEWJEZID-UHFFFAOYSA-J. The full InChI is InChI=1S/2C7H9N.4C7H6O2.2Cu/c2*1-2-7-3-5-8-6-4-7;4*8-7(9)6-4-2-1-3-5-6;;/h2*3-6H,2H2,1H3;4*1-5H,(H,8,9);;/q;;;;;;2*+2/p-4.
What are the key properties of dicopper;bis(4-ethylpyridine);tetrabenzoate?
dicopper;bis(4-ethylpyridine);tetrabenzoate has a molecular weight of 825.86 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper;bis(4-ethylpyridine);tetrabenzoate is sourced from PubChem (CID 139071170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).