copper;bis(4-carboxy-3,5-diphenylbenzoate);tetrakis(pyridine);dihydrate

C60H50CuN4O10 — CID 139126193

IUPACcopper;bis(4-carboxy-3,5-diphenylbenzoate);tetrakis(pyridine);dihydrate
SMILESO.O.O=C([O-])c1cc(-c2ccccc2)c(C(=O)O)c(-c2ccccc2)c1.O=C([O-])c1cc(-c2ccccc2)c(C(=O)O)c(-c2ccccc2)c1.[Cu+2].c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1
InChIInChI=1S/2C20H14O4.4C5H5N.Cu.2H2O/c2*21-19(22)15-11-16(13-7-3-1-4-8-13)18(20(23)24)17(12-15)14-9-5-2-6-10-14;4*1-2-4-6-5-3-1;;;/h2*1-12H,(H,21,22)(H,23,24);4*1-5H;;2*1H2/q;;;;;;+2;;/p-2
InChIKeyWPXDLPMTVDLWJF-UHFFFAOYSA-L
MW1050.62 g/mol
LogP8.84
Rot. Bonds8

About copper;bis(4-carboxy-3,5-diphenylbenzoate);tetrakis(pyridine);dihydrate

copper;bis(4-carboxy-3,5-diphenylbenzoate);tetrakis(pyridine);dihydrate (PubChem CID 139126193) has the molecular formula C60H50CuN4O10 and a molecular weight of 1050.62 g/mol. Its IUPAC name is copper;bis(4-carboxy-3,5-diphenylbenzoate);tetrakis(pyridine);dihydrate.

Molecular Properties

Compound Namecopper;bis(4-carboxy-3,5-diphenylbenzoate);tetrakis(pyridine);dihydrate
PubChem CID139126193
Molecular FormulaC60H50CuN4O10
Molecular Weight1050.62 g/mol
Exact Mass1049.28
IUPAC Namecopper;bis(4-carboxy-3,5-diphenylbenzoate);tetrakis(pyridine);dihydrate
SMILESO.O.O=C([O-])c1cc(-c2ccccc2)c(C(=O)O)c(-c2ccccc2)c1.O=C([O-])c1cc(-c2ccccc2)c(C(=O)O)c(-c2ccccc2)c1.[Cu+2].c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1
InChIInChI=1S/2C20H14O4.4C5H5N.Cu.2H2O/c2*21-19(22)15-11-16(13-7-3-1-4-8-13)18(20(23)24)17(12-15)14-9-5-2-6-10-14;4*1-2-4-6-5-3-1;;;/h2*1-12H,(H,21,22)(H,23,24);4*1-5H;;2*1H2/q;;;;;;+2;;/p-2
InChIKeyWPXDLPMTVDLWJF-UHFFFAOYSA-L
XLogP8.84
TPSA269.42 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001050.62
LogP ≤ 58.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

3,5-Di(Pyridin-4-Yl)benzoic Acid
CID 46316420
3-[4-[(3E)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]benzoic acid
CID 136166841
4-([2,2':6',2''-Terpyridin]-4'-yl)benzoic Acid
CID 15903886
Sodium 5-pyridin-3-ylbenzo[h]isoquinoline-8-carboxylate
CID 137463998
Sodium 5-pyridin-4-ylbenzo[h]isoquinoline-8-carboxylate
CID 137464131
2-Naphthalenecarboxylic acid, 5,6-dihydro-7-(3-pyridinyl)-
CID 3077880
3,5-Bis((bis(2-pyridylmethyl)amino)methyl)benzoic acid
CID 66690508
4,4'-([2,2'-Bipyridine]-4,4'-diyl)dibenzoic acid
CID 1515250
4-[(2,2':6',2''-Terpyridin)-4''-yl]benzoic acid
CID 21197032
4,4'-([4,4'-Bipyridine]-2,6-diyl)dibenzoic acid
CID 91036592
4-([4,2':6',4''-Terpyridin]-4'-yl)benzoic acid
CID 102289736
4,4'-Bipyridine-terephthalic acid (1/1)
CID 118596757

Frequently Asked Questions

What is the IUPAC name of copper;bis(4-carboxy-3,5-diphenylbenzoate);tetrakis(pyridine);dihydrate?
The IUPAC name of copper;bis(4-carboxy-3,5-diphenylbenzoate);tetrakis(pyridine);dihydrate (CID 139126193) is copper;bis(4-carboxy-3,5-diphenylbenzoate);tetrakis(pyridine);dihydrate.
What is the SMILES notation for copper;bis(4-carboxy-3,5-diphenylbenzoate);tetrakis(pyridine);dihydrate?
The canonical SMILES for copper;bis(4-carboxy-3,5-diphenylbenzoate);tetrakis(pyridine);dihydrate is O.O.O=C([O-])c1cc(-c2ccccc2)c(C(=O)O)c(-c2ccccc2)c1.O=C([O-])c1cc(-c2ccccc2)c(C(=O)O)c(-c2ccccc2)c1.[Cu+2].c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.
What is the InChIKey of copper;bis(4-carboxy-3,5-diphenylbenzoate);tetrakis(pyridine);dihydrate?
The InChIKey is WPXDLPMTVDLWJF-UHFFFAOYSA-L. The full InChI is InChI=1S/2C20H14O4.4C5H5N.Cu.2H2O/c2*21-19(22)15-11-16(13-7-3-1-4-8-13)18(20(23)24)17(12-15)14-9-5-2-6-10-14;4*1-2-4-6-5-3-1;;;/h2*1-12H,(H,21,22)(H,23,24);4*1-5H;;2*1H2/q;;;;;;+2;;/p-2.
What are the key properties of copper;bis(4-carboxy-3,5-diphenylbenzoate);tetrakis(pyridine);dihydrate?
copper;bis(4-carboxy-3,5-diphenylbenzoate);tetrakis(pyridine);dihydrate has a molecular weight of 1050.62 g/mol, XLogP of 8.84, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for copper;bis(4-carboxy-3,5-diphenylbenzoate);tetrakis(pyridine);dihydrate is sourced from PubChem (CID 139126193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).