copper;bis(2-carboxyphenolate);bis(2-[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]pyridine);dihydrate

C56H50CuN8O10 — CID 139081166

IUPACcopper;bis(2-carboxyphenolate);bis(2-[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]pyridine);dihydrate
SMILESCOc1ccc(-c2nnc(-c3ccccn3)n2-c2ccc(C)cc2)cc1.COc1ccc(-c2nnc(-c3ccccn3)n2-c2ccc(C)cc2)cc1.O.O.O=C(O)c1ccccc1[O-].O=C(O)c1ccccc1[O-].[Cu+2]
InChIInChI=1S/2C21H18N4O.2C7H6O3.Cu.2H2O/c2*1-15-6-10-17(11-7-15)25-20(16-8-12-18(26-2)13-9-16)23-24-21(25)19-5-3-4-14-22-19;2*8-6-4-2-1-3-5(6)7(9)10;;;/h2*3-14H,1-2H3;2*1-4,8H,(H,9,10);;2*1H2/q;;;;+2;;/p-2
InChIKeyXUAQWYNICXJZBV-UHFFFAOYSA-L
MW1058.61 g/mol
LogP7.89
Rot. Bonds10

About copper;bis(2-carboxyphenolate);bis(2-[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]pyridine);dihydrate

copper;bis(2-carboxyphenolate);bis(2-[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]pyridine);dihydrate (PubChem CID 139081166) has the molecular formula C56H50CuN8O10 and a molecular weight of 1058.61 g/mol. Its IUPAC name is copper;bis(2-carboxyphenolate);bis(2-[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]pyridine);dihydrate.

Molecular Properties

Compound Namecopper;bis(2-carboxyphenolate);bis(2-[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]pyridine);dihydrate
PubChem CID139081166
Molecular FormulaC56H50CuN8O10
Molecular Weight1058.61 g/mol
Exact Mass1057.29
IUPAC Namecopper;bis(2-carboxyphenolate);bis(2-[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]pyridine);dihydrate
SMILESCOc1ccc(-c2nnc(-c3ccccn3)n2-c2ccc(C)cc2)cc1.COc1ccc(-c2nnc(-c3ccccn3)n2-c2ccc(C)cc2)cc1.O.O.O=C(O)c1ccccc1[O-].O=C(O)c1ccccc1[O-].[Cu+2]
InChIInChI=1S/2C21H18N4O.2C7H6O3.Cu.2H2O/c2*1-15-6-10-17(11-7-15)25-20(16-8-12-18(26-2)13-9-16)23-24-21(25)19-5-3-4-14-22-19;2*8-6-4-2-1-3-5(6)7(9)10;;;/h2*3-14H,1-2H3;2*1-4,8H,(H,9,10);;2*1H2/q;;;;+2;;/p-2
InChIKeyXUAQWYNICXJZBV-UHFFFAOYSA-L
XLogP7.89
TPSA289.38 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001058.61
LogP ≤ 57.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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Related Compounds

1,3-Dimethoxypropane-1,3-diol;2-hydroxybenzaldehyde;hexakis(iridium);2-(methyliminomethyl)phenol;hexakis(3-methyl-4-phenyl-5-phenyl-1,2,4-triazole);pentane-2,4-diol;pyridine-2-carboxylic acid;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 162184532
Bis[4-(4-methoxyphenyl)-3-methyl-5-(2-pyridyl)-4H-1,2,4-triazole-kappaN^1^]-bis(salicylato-kappaO)copper(II) methanol disolvate
CID 139069219
Aquabis[3-ethyl-4-(4-methylphenyl)-5-(2-pyridyl)-4H-1,2,4-triazole-kappa^2^N,N']copper(II) disalicylate dihydrate
CID 168309076

Frequently Asked Questions

What is the IUPAC name of copper;bis(2-carboxyphenolate);bis(2-[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]pyridine);dihydrate?
The IUPAC name of copper;bis(2-carboxyphenolate);bis(2-[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]pyridine);dihydrate (CID 139081166) is copper;bis(2-carboxyphenolate);bis(2-[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]pyridine);dihydrate.
What is the SMILES notation for copper;bis(2-carboxyphenolate);bis(2-[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]pyridine);dihydrate?
The canonical SMILES for copper;bis(2-carboxyphenolate);bis(2-[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]pyridine);dihydrate is COc1ccc(-c2nnc(-c3ccccn3)n2-c2ccc(C)cc2)cc1.COc1ccc(-c2nnc(-c3ccccn3)n2-c2ccc(C)cc2)cc1.O.O.O=C(O)c1ccccc1[O-].O=C(O)c1ccccc1[O-].[Cu+2].
What is the InChIKey of copper;bis(2-carboxyphenolate);bis(2-[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]pyridine);dihydrate?
The InChIKey is XUAQWYNICXJZBV-UHFFFAOYSA-L. The full InChI is InChI=1S/2C21H18N4O.2C7H6O3.Cu.2H2O/c2*1-15-6-10-17(11-7-15)25-20(16-8-12-18(26-2)13-9-16)23-24-21(25)19-5-3-4-14-22-19;2*8-6-4-2-1-3-5(6)7(9)10;;;/h2*3-14H,1-2H3;2*1-4,8H,(H,9,10);;2*1H2/q;;;;+2;;/p-2.
What are the key properties of copper;bis(2-carboxyphenolate);bis(2-[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]pyridine);dihydrate?
copper;bis(2-carboxyphenolate);bis(2-[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]pyridine);dihydrate has a molecular weight of 1058.61 g/mol, XLogP of 7.89, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for copper;bis(2-carboxyphenolate);bis(2-[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]pyridine);dihydrate is sourced from PubChem (CID 139081166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).