zinc;bis(benzene-1,2,3-triol);bis(pyridine-2,6-dicarboxylate);4-pyridin-1-ium-4-ylpyridin-1-ium;hexahydrate

C36H40N4O20Zn — CID 139166704

IUPACzinc;bis(benzene-1,2,3-triol);bis(pyridine-2,6-dicarboxylate);4-pyridin-1-ium-4-ylpyridin-1-ium;hexahydrate
SMILESO.O.O.O.O.O.O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.Oc1cccc(O)c1O.Oc1cccc(O)c1O.[Zn+2].c1cc(-c2cc[nH+]cc2)cc[nH+]1
InChIInChI=1S/C10H8N2.2C7H5NO4.2C6H6O3.6H2O.Zn/c1-5-11-6-2-9(1)10-3-7-12-8-4-10;2*9-6(10)4-2-1-3-5(8-4)7(11)12;2*7-4-2-1-3-5(8)6(4)9;;;;;;;/h1-8H;2*1-3H,(H,9,10)(H,11,12);2*1-3,7-9H;6*1H2;/q;;;;;;;;;;;+2/p-2
InChIKeyQPYSSXTWTBFXPK-UHFFFAOYSA-L
MW914.11 g/mol
LogP-6.74
Rot. Bonds5

About zinc;bis(benzene-1,2,3-triol);bis(pyridine-2,6-dicarboxylate);4-pyridin-1-ium-4-ylpyridin-1-ium;hexahydrate

zinc;bis(benzene-1,2,3-triol);bis(pyridine-2,6-dicarboxylate);4-pyridin-1-ium-4-ylpyridin-1-ium;hexahydrate (PubChem CID 139166704) has the molecular formula C36H40N4O20Zn and a molecular weight of 914.11 g/mol. Its IUPAC name is zinc;bis(benzene-1,2,3-triol);bis(pyridine-2,6-dicarboxylate);4-pyridin-1-ium-4-ylpyridin-1-ium;hexahydrate.

Molecular Properties

Compound Namezinc;bis(benzene-1,2,3-triol);bis(pyridine-2,6-dicarboxylate);4-pyridin-1-ium-4-ylpyridin-1-ium;hexahydrate
PubChem CID139166704
Molecular FormulaC36H40N4O20Zn
Molecular Weight914.11 g/mol
Exact Mass912.15
IUPAC Namezinc;bis(benzene-1,2,3-triol);bis(pyridine-2,6-dicarboxylate);4-pyridin-1-ium-4-ylpyridin-1-ium;hexahydrate
SMILESO.O.O.O.O.O.O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.Oc1cccc(O)c1O.Oc1cccc(O)c1O.[Zn+2].c1cc(-c2cc[nH+]cc2)cc[nH+]1
InChIInChI=1S/C10H8N2.2C7H5NO4.2C6H6O3.6H2O.Zn/c1-5-11-6-2-9(1)10-3-7-12-8-4-10;2*9-6(10)4-2-1-3-5(8-4)7(11)12;2*7-4-2-1-3-5(8)6(4)9;;;;;;;/h1-8H;2*1-3H,(H,9,10)(H,11,12);2*1-3,7-9H;6*1H2;/q;;;;;;;;;;;+2/p-2
InChIKeyQPYSSXTWTBFXPK-UHFFFAOYSA-L
XLogP-6.74
TPSA524.96 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds5
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500914.11
LogP ≤ 5-6.74
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

4-(4-Pyridyl)pyridinium bis(pyridine-2,6-dicarboxylato)chromium(III) tetrahydrate
CID 139074502
4-(4-Pyridyl)pyridinium bis(pyridine-2,6-dicarboxylato)ferrate(III) tetrahydrate
CID 139078713
mu-4,4'-Bipyridine-bis[aqua(4-hydroxypyridine-2,6-dicarboxylato)copper(II)]
CID 139083110
ZINC;bis(naphthalene-2,7-diol);bis(pyridine-2,6-dicarboxylate);4-pyridin-1-ium-4-ylpyridin-1-ium;pentahydrate
CID 139166703

Frequently Asked Questions

What is the IUPAC name of zinc;bis(benzene-1,2,3-triol);bis(pyridine-2,6-dicarboxylate);4-pyridin-1-ium-4-ylpyridin-1-ium;hexahydrate?
The IUPAC name of zinc;bis(benzene-1,2,3-triol);bis(pyridine-2,6-dicarboxylate);4-pyridin-1-ium-4-ylpyridin-1-ium;hexahydrate (CID 139166704) is zinc;bis(benzene-1,2,3-triol);bis(pyridine-2,6-dicarboxylate);4-pyridin-1-ium-4-ylpyridin-1-ium;hexahydrate.
What is the SMILES notation for zinc;bis(benzene-1,2,3-triol);bis(pyridine-2,6-dicarboxylate);4-pyridin-1-ium-4-ylpyridin-1-ium;hexahydrate?
The canonical SMILES for zinc;bis(benzene-1,2,3-triol);bis(pyridine-2,6-dicarboxylate);4-pyridin-1-ium-4-ylpyridin-1-ium;hexahydrate is O.O.O.O.O.O.O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.Oc1cccc(O)c1O.Oc1cccc(O)c1O.[Zn+2].c1cc(-c2cc[nH+]cc2)cc[nH+]1.
What is the InChIKey of zinc;bis(benzene-1,2,3-triol);bis(pyridine-2,6-dicarboxylate);4-pyridin-1-ium-4-ylpyridin-1-ium;hexahydrate?
The InChIKey is QPYSSXTWTBFXPK-UHFFFAOYSA-L. The full InChI is InChI=1S/C10H8N2.2C7H5NO4.2C6H6O3.6H2O.Zn/c1-5-11-6-2-9(1)10-3-7-12-8-4-10;2*9-6(10)4-2-1-3-5(8-4)7(11)12;2*7-4-2-1-3-5(8)6(4)9;;;;;;;/h1-8H;2*1-3H,(H,9,10)(H,11,12);2*1-3,7-9H;6*1H2;/q;;;;;;;;;;;+2/p-2.
What are the key properties of zinc;bis(benzene-1,2,3-triol);bis(pyridine-2,6-dicarboxylate);4-pyridin-1-ium-4-ylpyridin-1-ium;hexahydrate?
zinc;bis(benzene-1,2,3-triol);bis(pyridine-2,6-dicarboxylate);4-pyridin-1-ium-4-ylpyridin-1-ium;hexahydrate has a molecular weight of 914.11 g/mol, XLogP of -6.74, 5 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;bis(benzene-1,2,3-triol);bis(pyridine-2,6-dicarboxylate);4-pyridin-1-ium-4-ylpyridin-1-ium;hexahydrate is sourced from PubChem (CID 139166704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).