dicopper;bis(2-(2-carboxylatophenyl)benzoate);bis(2-pyridin-2-ylpyridine);tetrahydrate

C48H40Cu2N4O12 — CID 139072456

IUPACdicopper;bis(2-(2-carboxylatophenyl)benzoate);bis(2-pyridin-2-ylpyridine);tetrahydrate
SMILESO.O.O.O.O=C([O-])c1ccccc1-c1ccccc1C(=O)[O-].O=C([O-])c1ccccc1-c1ccccc1C(=O)[O-].[Cu+2].[Cu+2].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
InChIInChI=1S/2C14H10O4.2C10H8N2.2Cu.4H2O/c2*15-13(16)11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(17)18;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;;;;;;/h2*1-8H,(H,15,16)(H,17,18);2*1-8H;;;4*1H2/q;;;;2*+2;;;;/p-4
InChIKeyJKWFSOANAPGFDK-UHFFFAOYSA-J
MW991.96 g/mol
LogP1.14
Rot. Bonds8

About dicopper;bis(2-(2-carboxylatophenyl)benzoate);bis(2-pyridin-2-ylpyridine);tetrahydrate

dicopper;bis(2-(2-carboxylatophenyl)benzoate);bis(2-pyridin-2-ylpyridine);tetrahydrate (PubChem CID 139072456) has the molecular formula C48H40Cu2N4O12 and a molecular weight of 991.96 g/mol. Its IUPAC name is dicopper;bis(2-(2-carboxylatophenyl)benzoate);bis(2-pyridin-2-ylpyridine);tetrahydrate.

Molecular Properties

Compound Namedicopper;bis(2-(2-carboxylatophenyl)benzoate);bis(2-pyridin-2-ylpyridine);tetrahydrate
PubChem CID139072456
Molecular FormulaC48H40Cu2N4O12
Molecular Weight991.96 g/mol
Exact Mass990.12
IUPAC Namedicopper;bis(2-(2-carboxylatophenyl)benzoate);bis(2-pyridin-2-ylpyridine);tetrahydrate
SMILESO.O.O.O.O=C([O-])c1ccccc1-c1ccccc1C(=O)[O-].O=C([O-])c1ccccc1-c1ccccc1C(=O)[O-].[Cu+2].[Cu+2].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
InChIInChI=1S/2C14H10O4.2C10H8N2.2Cu.4H2O/c2*15-13(16)11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(17)18;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;;;;;;/h2*1-8H,(H,15,16)(H,17,18);2*1-8H;;;4*1H2/q;;;;2*+2;;;;/p-4
InChIKeyJKWFSOANAPGFDK-UHFFFAOYSA-J
XLogP1.14
TPSA338.08 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500991.96
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Related Compounds

Cobalt(2+) 2-benzoylbenzoate--3-(1-methylpyrrolidin-2-yl)pyridine--water (1/2/2/3)
CID 3048880
Manganese(2+) 2-benzoylbenzoate--3-(1-methylpyrrolidin-2-yl)pyridine--water (1/2/2/3)
CID 3048886
Nickel(2+) 2-benzoylbenzoate--3-(1-methylpyrrolidin-2-yl)pyridine--water (1/2/2/3)
CID 3048887
3,5-Bis((bis(2-pyridylmethyl)amino)methyl)benzoic acid
CID 66690508
Oxidanium;2,6-bis(4-methylphenyl)benzoate;bis(dichloromethane);manganese(2+);bis(4-methyl-2-(4-methyl-2-pyridinyl)pyridine);trifluoromethanesulfonate
CID 168337144
Oxidanium;2,6-bis(4-tert-butylphenyl)benzoate;dichloromethane;manganese(2+);bis(4-methyl-2-(4-methyl-2-pyridinyl)pyridine);trifluoromethanesulfonate
CID 168337145
Tetraoxidanium;bis(4-[2-(4-carboxylatophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoate);bis(nickel(2+));bis(2-pyridin-2-ylpyridine)
CID 168354232
2-(4-Carboxylato-2-pyridinyl)pyridine-4-carboxylate;bis(2-pyridin-2-ylpyridine);ruthenium(2+)
CID 168344486
Bis(2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid);ruthenium(2+);diisothiocyanate
CID 60017239
4-[6-[5-(4-Carboxyphenyl)-2-pyridinyl]-3-pyridinyl]benzoic acid;2-(2,4-difluorobenzene-6-id-1-yl)-5-methylpyridine;2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine;iridium;tetrachlorohafnium;chloride
CID 160136264
4-[6-[5-(4-Carboxyphenyl)-2-pyridinyl]-3-pyridinyl]benzoic acid;bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);iridium
CID 169055341
Bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);iridium;methyl 4-[6-[5-(4-methoxycarbonylphenyl)-2-pyridinyl]-3-pyridinyl]benzoate
CID 169055346

Frequently Asked Questions

What is the IUPAC name of dicopper;bis(2-(2-carboxylatophenyl)benzoate);bis(2-pyridin-2-ylpyridine);tetrahydrate?
The IUPAC name of dicopper;bis(2-(2-carboxylatophenyl)benzoate);bis(2-pyridin-2-ylpyridine);tetrahydrate (CID 139072456) is dicopper;bis(2-(2-carboxylatophenyl)benzoate);bis(2-pyridin-2-ylpyridine);tetrahydrate.
What is the SMILES notation for dicopper;bis(2-(2-carboxylatophenyl)benzoate);bis(2-pyridin-2-ylpyridine);tetrahydrate?
The canonical SMILES for dicopper;bis(2-(2-carboxylatophenyl)benzoate);bis(2-pyridin-2-ylpyridine);tetrahydrate is O.O.O.O.O=C([O-])c1ccccc1-c1ccccc1C(=O)[O-].O=C([O-])c1ccccc1-c1ccccc1C(=O)[O-].[Cu+2].[Cu+2].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.
What is the InChIKey of dicopper;bis(2-(2-carboxylatophenyl)benzoate);bis(2-pyridin-2-ylpyridine);tetrahydrate?
The InChIKey is JKWFSOANAPGFDK-UHFFFAOYSA-J. The full InChI is InChI=1S/2C14H10O4.2C10H8N2.2Cu.4H2O/c2*15-13(16)11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(17)18;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;;;;;;/h2*1-8H,(H,15,16)(H,17,18);2*1-8H;;;4*1H2/q;;;;2*+2;;;;/p-4.
What are the key properties of dicopper;bis(2-(2-carboxylatophenyl)benzoate);bis(2-pyridin-2-ylpyridine);tetrahydrate?
dicopper;bis(2-(2-carboxylatophenyl)benzoate);bis(2-pyridin-2-ylpyridine);tetrahydrate has a molecular weight of 991.96 g/mol, XLogP of 1.14, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper;bis(2-(2-carboxylatophenyl)benzoate);bis(2-pyridin-2-ylpyridine);tetrahydrate is sourced from PubChem (CID 139072456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).