beryllium;zinc;2-(1,3-benzothiazol-3-ium-2-yl)phenolate;bis(2-(1,3-benzothiazol-2-yl)benzenethiolate);tris(2-(1,3-benzothiazol-2-yl)phenol);bis(2-(1,3-benzoxazol-2-yl)phenol);1-hydroxy-2-pyridin-2-ylpyridin-1-ium;2-isoquinolin-1-ylphenol;2-(1-phenylbenzimidazol-3-ium-2-yl)phenolate;2-(1-phenylbenzimidazol-2-yl)phenol;bis(quinolin-8-ol);bis(2-(1,3-thiazol-2-yl)benzenethiolate);zinc;trihydrate

C203H150BeN19O17S12Zn7+ — CID 161214757

About beryllium;zinc;2-(1,3-benzothiazol-3-ium-2-yl)phenolate;bis(2-(1,3-benzothiazol-2-yl)benzenethiolate);tris(2-(1,3-benzothiazol-2-yl)phenol);bis(2-(1,3-benzoxazol-2-yl)phenol);1-hydroxy-2-pyridin-2-ylpyridin-1-ium;2-isoquinolin-1-ylphenol;2-(1-phenylbenzimidazol-3-ium-2-yl)phenolate;2-(1-phenylbenzimidazol-2-yl)phenol;bis(quinolin-8-ol);bis(2-(1,3-thiazol-2-yl)benzenethiolate);zinc;trihydrate

beryllium;zinc;2-(1,3-benzothiazol-3-ium-2-yl)phenolate;bis(2-(1,3-benzothiazol-2-yl)benzenethiolate);tris(2-(1,3-benzothiazol-2-yl)phenol);bis(2-(1,3-benzoxazol-2-yl)phenol);1-hydroxy-2-pyridin-2-ylpyridin-1-ium;2-isoquinolin-1-ylphenol;2-(1-phenylbenzimidazol-3-ium-2-yl)phenolate;2-(1-phenylbenzimidazol-2-yl)phenol;bis(quinolin-8-ol);bis(2-(1,3-thiazol-2-yl)benzenethiolate);zinc;trihydrate (PubChem CID 161214757) has the molecular formula C203H150BeN19O17S12Zn7+ and a molecular weight of 3979.09 g/mol. Its IUPAC name is beryllium;zinc;2-(1,3-benzothiazol-3-ium-2-yl)phenolate;bis(2-(1,3-benzothiazol-2-yl)benzenethiolate);tris(2-(1,3-benzothiazol-2-yl)phenol);bis(2-(1,3-benzoxazol-2-yl)phenol);1-hydroxy-2-pyridin-2-ylpyridin-1-ium;2-isoquinolin-1-ylphenol;2-(1-phenylbenzimidazol-3-ium-2-yl)phenolate;2-(1-phenylbenzimidazol-2-yl)phenol;bis(quinolin-8-ol);bis(2-(1,3-thiazol-2-yl)benzenethiolate);zinc;trihydrate.

Molecular Properties

• Compound Name: beryllium;zinc;2-(1,3-benzothiazol-3-ium-2-yl)phenolate;bis(2-(1,3-benzothiazol-2-yl)benzenethiolate);tris(2-(1,3-benzothiazol-2-yl)phenol);bis(2-(1,3-benzoxazol-2-yl)phenol);1-hydroxy-2-pyridin-2-ylpyridin-1-ium;2-isoquinolin-1-ylphenol;2-(1-phenylbenzimidazol-3-ium-2-yl)phenolate;2-(1-phenylbenzimidazol-2-yl)phenol;bis(quinolin-8-ol);bis(2-(1,3-thiazol-2-yl)benzenethiolate);zinc;trihydrate
• PubChem CID: 161214757
• Molecular Formula: C203H150BeN19O17S12Zn7+
• Molecular Weight: 3979.09 g/mol
• Exact Mass: 3965.33
• IUPAC Name: beryllium;zinc;2-(1,3-benzothiazol-3-ium-2-yl)phenolate;bis(2-(1,3-benzothiazol-2-yl)benzenethiolate);tris(2-(1,3-benzothiazol-2-yl)phenol);bis(2-(1,3-benzoxazol-2-yl)phenol);1-hydroxy-2-pyridin-2-ylpyridin-1-ium;2-isoquinolin-1-ylphenol;2-(1-phenylbenzimidazol-3-ium-2-yl)phenolate;2-(1-phenylbenzimidazol-2-yl)phenol;bis(quinolin-8-ol);bis(2-(1,3-thiazol-2-yl)benzenethiolate);zinc;trihydrate
• SMILES: O.O.O.O[n+]1ccccc1-c1ccccn1.Oc1cccc2cccnc12.Oc1cccc2cccnc12.Oc1ccccc1-c1nc2ccccc2n1-c1ccccc1.Oc1ccccc1-c1nc2ccccc2o1.Oc1ccccc1-c1nc2ccccc2o1.Oc1ccccc1-c1nc2ccccc2s1.Oc1ccccc1-c1nc2ccccc2s1.Oc1ccccc1-c1nc2ccccc2s1.Oc1ccccc1-c1nccc2ccccc12.[Be+2].[O-]c1ccccc1-c1[nH+]c2ccccc2n1-c1ccccc1.[O-]c1ccccc1-c1[nH+]c2ccccc2s1.[S-]c1ccccc1-c1nc2ccccc2s1.[S-]c1ccccc1-c1nc2ccccc2s1.[S-]c1ccccc1-c1nccs1.[S-]c1ccccc1-c1nccs1.[Zn+2].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn]
• InChI: InChI=1S/2C19H14N2O.C15H11NO.2C13H9NO2.4C13H9NOS.2C13H9NS2.C10H9N2O.2C9H7NO.2C9H7NS2.Be.3H2O.7Zn/c2*22-18-13-7-4-10-15(18)19-20-16-11-5-6-12-17(16)21(19)14-8-2-1-3-9-14;17-14-8-4-3-7-13(14)15-12-6-2-1-5-11(12)9-10-16-15;8*15-11-7-3-1-5-9(11)13-14-10-6-2-4-8-12(10)16-13;13-12-8-4-2-6-10(12)9-5-1-3-7-11-9;2*11-8-5-1-3-7-4-2-6-10-9(7)8;2*11-8-4-2-1-3-7(8)9-10-5-6-12-9;;;;;;;;;;;/h2*1-13,22H;1-10,17H;8*1-8,15H;1-8,13H;2*1-6,11H;2*1-6,11H;;3*1H2;;;;;;;/q;;;;;;;;;;;+1;;;;;+2;;;;;;;;;;+2/p-4
• InChIKey: LCEZPJKMYHEGMY-UHFFFAOYSA-J
• XLogP: 46.51
• TPSA: 591.68 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 42
• Rotatable Bonds: 16
• Heavy Atoms: 259
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3979.09
LogP ≤ 5	46.51
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of beryllium;zinc;2-(1,3-benzothiazol-3-ium-2-yl)phenolate;bis(2-(1,3-benzothiazol-2-yl)benzenethiolate);tris(2-(1,3-benzothiazol-2-yl)phenol);bis(2-(1,3-benzoxazol-2-yl)phenol);1-hydroxy-2-pyridin-2-ylpyridin-1-ium;2-isoquinolin-1-ylphenol;2-(1-phenylbenzimidazol-3-ium-2-yl)phenolate;2-(1-phenylbenzimidazol-2-yl)phenol;bis(quinolin-8-ol);bis(2-(1,3-thiazol-2-yl)benzenethiolate);zinc;trihydrate?

The IUPAC name of beryllium;zinc;2-(1,3-benzothiazol-3-ium-2-yl)phenolate;bis(2-(1,3-benzothiazol-2-yl)benzenethiolate);tris(2-(1,3-benzothiazol-2-yl)phenol);bis(2-(1,3-benzoxazol-2-yl)phenol);1-hydroxy-2-pyridin-2-ylpyridin-1-ium;2-isoquinolin-1-ylphenol;2-(1-phenylbenzimidazol-3-ium-2-yl)phenolate;2-(1-phenylbenzimidazol-2-yl)phenol;bis(quinolin-8-ol);bis(2-(1,3-thiazol-2-yl)benzenethiolate);zinc;trihydrate (CID 161214757) is beryllium;zinc;2-(1,3-benzothiazol-3-ium-2-yl)phenolate;bis(2-(1,3-benzothiazol-2-yl)benzenethiolate);tris(2-(1,3-benzothiazol-2-yl)phenol);bis(2-(1,3-benzoxazol-2-yl)phenol);1-hydroxy-2-pyridin-2-ylpyridin-1-ium;2-isoquinolin-1-ylphenol;2-(1-phenylbenzimidazol-3-ium-2-yl)phenolate;2-(1-phenylbenzimidazol-2-yl)phenol;bis(quinolin-8-ol);bis(2-(1,3-thiazol-2-yl)benzenethiolate);zinc;trihydrate.

What is the SMILES notation for beryllium;zinc;2-(1,3-benzothiazol-3-ium-2-yl)phenolate;bis(2-(1,3-benzothiazol-2-yl)benzenethiolate);tris(2-(1,3-benzothiazol-2-yl)phenol);bis(2-(1,3-benzoxazol-2-yl)phenol);1-hydroxy-2-pyridin-2-ylpyridin-1-ium;2-isoquinolin-1-ylphenol;2-(1-phenylbenzimidazol-3-ium-2-yl)phenolate;2-(1-phenylbenzimidazol-2-yl)phenol;bis(quinolin-8-ol);bis(2-(1,3-thiazol-2-yl)benzenethiolate);zinc;trihydrate?

The canonical SMILES for beryllium;zinc;2-(1,3-benzothiazol-3-ium-2-yl)phenolate;bis(2-(1,3-benzothiazol-2-yl)benzenethiolate);tris(2-(1,3-benzothiazol-2-yl)phenol);bis(2-(1,3-benzoxazol-2-yl)phenol);1-hydroxy-2-pyridin-2-ylpyridin-1-ium;2-isoquinolin-1-ylphenol;2-(1-phenylbenzimidazol-3-ium-2-yl)phenolate;2-(1-phenylbenzimidazol-2-yl)phenol;bis(quinolin-8-ol);bis(2-(1,3-thiazol-2-yl)benzenethiolate);zinc;trihydrate is O.O.O.O[n+]1ccccc1-c1ccccn1.Oc1cccc2cccnc12.Oc1cccc2cccnc12.Oc1ccccc1-c1nc2ccccc2n1-c1ccccc1.Oc1ccccc1-c1nc2ccccc2o1.Oc1ccccc1-c1nc2ccccc2o1.Oc1ccccc1-c1nc2ccccc2s1.Oc1ccccc1-c1nc2ccccc2s1.Oc1ccccc1-c1nc2ccccc2s1.Oc1ccccc1-c1nccc2ccccc12.[Be+2].[O-]c1ccccc1-c1[nH+]c2ccccc2n1-c1ccccc1.[O-]c1ccccc1-c1[nH+]c2ccccc2s1.[S-]c1ccccc1-c1nc2ccccc2s1.[S-]c1ccccc1-c1nc2ccccc2s1.[S-]c1ccccc1-c1nccs1.[S-]c1ccccc1-c1nccs1.[Zn+2].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].

What is the InChIKey of beryllium;zinc;2-(1,3-benzothiazol-3-ium-2-yl)phenolate;bis(2-(1,3-benzothiazol-2-yl)benzenethiolate);tris(2-(1,3-benzothiazol-2-yl)phenol);bis(2-(1,3-benzoxazol-2-yl)phenol);1-hydroxy-2-pyridin-2-ylpyridin-1-ium;2-isoquinolin-1-ylphenol;2-(1-phenylbenzimidazol-3-ium-2-yl)phenolate;2-(1-phenylbenzimidazol-2-yl)phenol;bis(quinolin-8-ol);bis(2-(1,3-thiazol-2-yl)benzenethiolate);zinc;trihydrate?

The InChIKey is LCEZPJKMYHEGMY-UHFFFAOYSA-J. The full InChI is InChI=1S/2C19H14N2O.C15H11NO.2C13H9NO2.4C13H9NOS.2C13H9NS2.C10H9N2O.2C9H7NO.2C9H7NS2.Be.3H2O.7Zn/c2*22-18-13-7-4-10-15(18)19-20-16-11-5-6-12-17(16)21(19)14-8-2-1-3-9-14;17-14-8-4-3-7-13(14)15-12-6-2-1-5-11(12)9-10-16-15;8*15-11-7-3-1-5-9(11)13-14-10-6-2-4-8-12(10)16-13;13-12-8-4-2-6-10(12)9-5-1-3-7-11-9;2*11-8-5-1-3-7-4-2-6-10-9(7)8;2*11-8-4-2-1-3-7(8)9-10-5-6-12-9;;;;;;;;;;;/h2*1-13,22H;1-10,17H;8*1-8,15H;1-8,13H;2*1-6,11H;2*1-6,11H;;3*1H2;;;;;;;/q;;;;;;;;;;;+1;;;;;+2;;;;;;;;;;+2/p-4.

What are the key properties of beryllium;zinc;2-(1,3-benzothiazol-3-ium-2-yl)phenolate;bis(2-(1,3-benzothiazol-2-yl)benzenethiolate);tris(2-(1,3-benzothiazol-2-yl)phenol);bis(2-(1,3-benzoxazol-2-yl)phenol);1-hydroxy-2-pyridin-2-ylpyridin-1-ium;2-isoquinolin-1-ylphenol;2-(1-phenylbenzimidazol-3-ium-2-yl)phenolate;2-(1-phenylbenzimidazol-2-yl)phenol;bis(quinolin-8-ol);bis(2-(1,3-thiazol-2-yl)benzenethiolate);zinc;trihydrate?

beryllium;zinc;2-(1,3-benzothiazol-3-ium-2-yl)phenolate;bis(2-(1,3-benzothiazol-2-yl)benzenethiolate);tris(2-(1,3-benzothiazol-2-yl)phenol);bis(2-(1,3-benzoxazol-2-yl)phenol);1-hydroxy-2-pyridin-2-ylpyridin-1-ium;2-isoquinolin-1-ylphenol;2-(1-phenylbenzimidazol-3-ium-2-yl)phenolate;2-(1-phenylbenzimidazol-2-yl)phenol;bis(quinolin-8-ol);bis(2-(1,3-thiazol-2-yl)benzenethiolate);zinc;trihydrate has a molecular weight of 3979.09 g/mol, XLogP of 46.51, 16 rotatable bonds, 10 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for beryllium;zinc;2-(1,3-benzothiazol-3-ium-2-yl)phenolate;bis(2-(1,3-benzothiazol-2-yl)benzenethiolate);tris(2-(1,3-benzothiazol-2-yl)phenol);bis(2-(1,3-benzoxazol-2-yl)phenol);1-hydroxy-2-pyridin-2-ylpyridin-1-ium;2-isoquinolin-1-ylphenol;2-(1-phenylbenzimidazol-3-ium-2-yl)phenolate;2-(1-phenylbenzimidazol-2-yl)phenol;bis(quinolin-8-ol);bis(2-(1,3-thiazol-2-yl)benzenethiolate);zinc;trihydrate is sourced from PubChem (CID 161214757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).