zinc;bis(naphthalene-2,7-diol);bis(pyridine-2,6-dicarboxylate);4-pyridin-1-ium-4-ylpyridin-1-ium;pentahydrate

C44H42N4O17Zn — CID 139166703

IUPACzinc;bis(naphthalene-2,7-diol);bis(pyridine-2,6-dicarboxylate);4-pyridin-1-ium-4-ylpyridin-1-ium;pentahydrate
SMILESO.O.O.O.O.O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.Oc1ccc2ccc(O)cc2c1.Oc1ccc2ccc(O)cc2c1.[Zn+2].c1cc(-c2cc[nH+]cc2)cc[nH+]1
InChIInChI=1S/C10H8N2.2C10H8O2.2C7H5NO4.5H2O.Zn/c1-5-11-6-2-9(1)10-3-7-12-8-4-10;2*11-9-3-1-7-2-4-10(12)6-8(7)5-9;2*9-6(10)4-2-1-3-5(8-4)7(11)12;;;;;;/h1-8H;2*1-6,11-12H;2*1-3H,(H,9,10)(H,11,12);5*1H2;/q;;;;;;;;;;+2/p-2
InChIKeyXFZPSSGNHXRIFT-UHFFFAOYSA-L
MW964.22 g/mol
LogP-3.03
Rot. Bonds5

About zinc;bis(naphthalene-2,7-diol);bis(pyridine-2,6-dicarboxylate);4-pyridin-1-ium-4-ylpyridin-1-ium;pentahydrate

zinc;bis(naphthalene-2,7-diol);bis(pyridine-2,6-dicarboxylate);4-pyridin-1-ium-4-ylpyridin-1-ium;pentahydrate (PubChem CID 139166703) has the molecular formula C44H42N4O17Zn and a molecular weight of 964.22 g/mol. Its IUPAC name is zinc;bis(naphthalene-2,7-diol);bis(pyridine-2,6-dicarboxylate);4-pyridin-1-ium-4-ylpyridin-1-ium;pentahydrate.

Molecular Properties

Compound Namezinc;bis(naphthalene-2,7-diol);bis(pyridine-2,6-dicarboxylate);4-pyridin-1-ium-4-ylpyridin-1-ium;pentahydrate
PubChem CID139166703
Molecular FormulaC44H42N4O17Zn
Molecular Weight964.22 g/mol
Exact Mass962.18
IUPAC Namezinc;bis(naphthalene-2,7-diol);bis(pyridine-2,6-dicarboxylate);4-pyridin-1-ium-4-ylpyridin-1-ium;pentahydrate
SMILESO.O.O.O.O.O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.Oc1ccc2ccc(O)cc2c1.Oc1ccc2ccc(O)cc2c1.[Zn+2].c1cc(-c2cc[nH+]cc2)cc[nH+]1
InChIInChI=1S/C10H8N2.2C10H8O2.2C7H5NO4.5H2O.Zn/c1-5-11-6-2-9(1)10-3-7-12-8-4-10;2*11-9-3-1-7-2-4-10(12)6-8(7)5-9;2*9-6(10)4-2-1-3-5(8-4)7(11)12;;;;;;/h1-8H;2*1-6,11-12H;2*1-3H,(H,9,10)(H,11,12);5*1H2;/q;;;;;;;;;;+2/p-2
InChIKeyXFZPSSGNHXRIFT-UHFFFAOYSA-L
XLogP-3.03
TPSA453.00 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds5
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500964.22
LogP ≤ 5-3.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

ZINC;bis(benzene-1,2,3-triol);bis(pyridine-2,6-dicarboxylate);4-pyridin-1-ium-4-ylpyridin-1-ium;hexahydrate
CID 139166704

Frequently Asked Questions

What is the IUPAC name of zinc;bis(naphthalene-2,7-diol);bis(pyridine-2,6-dicarboxylate);4-pyridin-1-ium-4-ylpyridin-1-ium;pentahydrate?
The IUPAC name of zinc;bis(naphthalene-2,7-diol);bis(pyridine-2,6-dicarboxylate);4-pyridin-1-ium-4-ylpyridin-1-ium;pentahydrate (CID 139166703) is zinc;bis(naphthalene-2,7-diol);bis(pyridine-2,6-dicarboxylate);4-pyridin-1-ium-4-ylpyridin-1-ium;pentahydrate.
What is the SMILES notation for zinc;bis(naphthalene-2,7-diol);bis(pyridine-2,6-dicarboxylate);4-pyridin-1-ium-4-ylpyridin-1-ium;pentahydrate?
The canonical SMILES for zinc;bis(naphthalene-2,7-diol);bis(pyridine-2,6-dicarboxylate);4-pyridin-1-ium-4-ylpyridin-1-ium;pentahydrate is O.O.O.O.O.O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.Oc1ccc2ccc(O)cc2c1.Oc1ccc2ccc(O)cc2c1.[Zn+2].c1cc(-c2cc[nH+]cc2)cc[nH+]1.
What is the InChIKey of zinc;bis(naphthalene-2,7-diol);bis(pyridine-2,6-dicarboxylate);4-pyridin-1-ium-4-ylpyridin-1-ium;pentahydrate?
The InChIKey is XFZPSSGNHXRIFT-UHFFFAOYSA-L. The full InChI is InChI=1S/C10H8N2.2C10H8O2.2C7H5NO4.5H2O.Zn/c1-5-11-6-2-9(1)10-3-7-12-8-4-10;2*11-9-3-1-7-2-4-10(12)6-8(7)5-9;2*9-6(10)4-2-1-3-5(8-4)7(11)12;;;;;;/h1-8H;2*1-6,11-12H;2*1-3H,(H,9,10)(H,11,12);5*1H2;/q;;;;;;;;;;+2/p-2.
What are the key properties of zinc;bis(naphthalene-2,7-diol);bis(pyridine-2,6-dicarboxylate);4-pyridin-1-ium-4-ylpyridin-1-ium;pentahydrate?
zinc;bis(naphthalene-2,7-diol);bis(pyridine-2,6-dicarboxylate);4-pyridin-1-ium-4-ylpyridin-1-ium;pentahydrate has a molecular weight of 964.22 g/mol, XLogP of -3.03, 5 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;bis(naphthalene-2,7-diol);bis(pyridine-2,6-dicarboxylate);4-pyridin-1-ium-4-ylpyridin-1-ium;pentahydrate is sourced from PubChem (CID 139166703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).