tris(2-(1,3-benzothiazol-2-yl)-4,6-dimethylphenol);bis(2-(1,3-benzothiazol-2-yl)-4,6-diphenylphenol);2-(1,3-benzothiazol-2-yl)-4-phenylphenol;tris(2-(1,3-benzothiazol-2-yl)-5-phenylphenol);zinc;trichloride

C171H125Cl3N9O9S9Zn6-3 — CID 162273959

About tris(2-(1,3-benzothiazol-2-yl)-4,6-dimethylphenol);bis(2-(1,3-benzothiazol-2-yl)-4,6-diphenylphenol);2-(1,3-benzothiazol-2-yl)-4-phenylphenol;tris(2-(1,3-benzothiazol-2-yl)-5-phenylphenol);zinc;trichloride

tris(2-(1,3-benzothiazol-2-yl)-4,6-dimethylphenol);bis(2-(1,3-benzothiazol-2-yl)-4,6-diphenylphenol);2-(1,3-benzothiazol-2-yl)-4-phenylphenol;tris(2-(1,3-benzothiazol-2-yl)-5-phenylphenol);zinc;trichloride (PubChem CID 162273959) has the molecular formula C171H125Cl3N9O9S9Zn6-3 and a molecular weight of 3237.24 g/mol. Its IUPAC name is tris(2-(1,3-benzothiazol-2-yl)-4,6-dimethylphenol);bis(2-(1,3-benzothiazol-2-yl)-4,6-diphenylphenol);2-(1,3-benzothiazol-2-yl)-4-phenylphenol;tris(2-(1,3-benzothiazol-2-yl)-5-phenylphenol);zinc;trichloride.

Molecular Properties

• Compound Name: tris(2-(1,3-benzothiazol-2-yl)-4,6-dimethylphenol);bis(2-(1,3-benzothiazol-2-yl)-4,6-diphenylphenol);2-(1,3-benzothiazol-2-yl)-4-phenylphenol;tris(2-(1,3-benzothiazol-2-yl)-5-phenylphenol);zinc;trichloride
• PubChem CID: 162273959
• Molecular Formula: C171H125Cl3N9O9S9Zn6-3
• Molecular Weight: 3237.24 g/mol
• Exact Mass: 3224.19
• IUPAC Name: tris(2-(1,3-benzothiazol-2-yl)-4,6-dimethylphenol);bis(2-(1,3-benzothiazol-2-yl)-4,6-diphenylphenol);2-(1,3-benzothiazol-2-yl)-4-phenylphenol;tris(2-(1,3-benzothiazol-2-yl)-5-phenylphenol);zinc;trichloride
• SMILES: Cc1cc(C)c(O)c(-c2nc3ccccc3s2)c1.Cc1cc(C)c(O)c(-c2nc3ccccc3s2)c1.Cc1cc(C)c(O)c(-c2nc3ccccc3s2)c1.Oc1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1nc2ccccc2s1.Oc1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1nc2ccccc2s1.Oc1cc(-c2ccccc2)ccc1-c1nc2ccccc2s1.Oc1cc(-c2ccccc2)ccc1-c1nc2ccccc2s1.Oc1cc(-c2ccccc2)ccc1-c1nc2ccccc2s1.Oc1ccc(-c2ccccc2)cc1-c1nc2ccccc2s1.[Cl-].[Cl-].[Cl-].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn]
• InChI: InChI=1S/2C25H17NOS.4C19H13NOS.3C15H13NOS.3ClH.6Zn/c2*27-24-20(18-11-5-2-6-12-18)15-19(17-9-3-1-4-10-17)16-21(24)25-26-22-13-7-8-14-23(22)28-25;21-17-11-10-14(13-6-2-1-3-7-13)12-15(17)19-20-16-8-4-5-9-18(16)22-19;3*21-17-12-14(13-6-2-1-3-7-13)10-11-15(17)19-20-16-8-4-5-9-18(16)22-19;3*1-9-7-10(2)14(17)11(8-9)15-16-12-5-3-4-6-13(12)18-15;;;;;;;;;/h2*1-16,27H;4*1-12,21H;3*3-8,17H,1-2H3;3*1H;;;;;;/p-3
• InChIKey: YBYXHYQJNOKISB-UHFFFAOYSA-K
• XLogP: 39.20
• TPSA: 298.08 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 27
• Rotatable Bonds: 17
• Heavy Atoms: 207
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3237.24
LogP ≤ 5	39.20
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tris(2-(1,3-benzothiazol-2-yl)-4,6-dimethylphenol);bis(2-(1,3-benzothiazol-2-yl)-4,6-diphenylphenol);2-(1,3-benzothiazol-2-yl)-4-phenylphenol;tris(2-(1,3-benzothiazol-2-yl)-5-phenylphenol);zinc;trichloride?

The IUPAC name of tris(2-(1,3-benzothiazol-2-yl)-4,6-dimethylphenol);bis(2-(1,3-benzothiazol-2-yl)-4,6-diphenylphenol);2-(1,3-benzothiazol-2-yl)-4-phenylphenol;tris(2-(1,3-benzothiazol-2-yl)-5-phenylphenol);zinc;trichloride (CID 162273959) is tris(2-(1,3-benzothiazol-2-yl)-4,6-dimethylphenol);bis(2-(1,3-benzothiazol-2-yl)-4,6-diphenylphenol);2-(1,3-benzothiazol-2-yl)-4-phenylphenol;tris(2-(1,3-benzothiazol-2-yl)-5-phenylphenol);zinc;trichloride.

What is the SMILES notation for tris(2-(1,3-benzothiazol-2-yl)-4,6-dimethylphenol);bis(2-(1,3-benzothiazol-2-yl)-4,6-diphenylphenol);2-(1,3-benzothiazol-2-yl)-4-phenylphenol;tris(2-(1,3-benzothiazol-2-yl)-5-phenylphenol);zinc;trichloride?

The canonical SMILES for tris(2-(1,3-benzothiazol-2-yl)-4,6-dimethylphenol);bis(2-(1,3-benzothiazol-2-yl)-4,6-diphenylphenol);2-(1,3-benzothiazol-2-yl)-4-phenylphenol;tris(2-(1,3-benzothiazol-2-yl)-5-phenylphenol);zinc;trichloride is Cc1cc(C)c(O)c(-c2nc3ccccc3s2)c1.Cc1cc(C)c(O)c(-c2nc3ccccc3s2)c1.Cc1cc(C)c(O)c(-c2nc3ccccc3s2)c1.Oc1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1nc2ccccc2s1.Oc1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1nc2ccccc2s1.Oc1cc(-c2ccccc2)ccc1-c1nc2ccccc2s1.Oc1cc(-c2ccccc2)ccc1-c1nc2ccccc2s1.Oc1cc(-c2ccccc2)ccc1-c1nc2ccccc2s1.Oc1ccc(-c2ccccc2)cc1-c1nc2ccccc2s1.[Cl-].[Cl-].[Cl-].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].

What is the InChIKey of tris(2-(1,3-benzothiazol-2-yl)-4,6-dimethylphenol);bis(2-(1,3-benzothiazol-2-yl)-4,6-diphenylphenol);2-(1,3-benzothiazol-2-yl)-4-phenylphenol;tris(2-(1,3-benzothiazol-2-yl)-5-phenylphenol);zinc;trichloride?

The InChIKey is YBYXHYQJNOKISB-UHFFFAOYSA-K. The full InChI is InChI=1S/2C25H17NOS.4C19H13NOS.3C15H13NOS.3ClH.6Zn/c2*27-24-20(18-11-5-2-6-12-18)15-19(17-9-3-1-4-10-17)16-21(24)25-26-22-13-7-8-14-23(22)28-25;21-17-11-10-14(13-6-2-1-3-7-13)12-15(17)19-20-16-8-4-5-9-18(16)22-19;3*21-17-12-14(13-6-2-1-3-7-13)10-11-15(17)19-20-16-8-4-5-9-18(16)22-19;3*1-9-7-10(2)14(17)11(8-9)15-16-12-5-3-4-6-13(12)18-15;;;;;;;;;/h2*1-16,27H;4*1-12,21H;3*3-8,17H,1-2H3;3*1H;;;;;;/p-3.

What are the key properties of tris(2-(1,3-benzothiazol-2-yl)-4,6-dimethylphenol);bis(2-(1,3-benzothiazol-2-yl)-4,6-diphenylphenol);2-(1,3-benzothiazol-2-yl)-4-phenylphenol;tris(2-(1,3-benzothiazol-2-yl)-5-phenylphenol);zinc;trichloride?

tris(2-(1,3-benzothiazol-2-yl)-4,6-dimethylphenol);bis(2-(1,3-benzothiazol-2-yl)-4,6-diphenylphenol);2-(1,3-benzothiazol-2-yl)-4-phenylphenol;tris(2-(1,3-benzothiazol-2-yl)-5-phenylphenol);zinc;trichloride has a molecular weight of 3237.24 g/mol, XLogP of 39.20, 17 rotatable bonds, 9 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for tris(2-(1,3-benzothiazol-2-yl)-4,6-dimethylphenol);bis(2-(1,3-benzothiazol-2-yl)-4,6-diphenylphenol);2-(1,3-benzothiazol-2-yl)-4-phenylphenol;tris(2-(1,3-benzothiazol-2-yl)-5-phenylphenol);zinc;trichloride is sourced from PubChem (CID 162273959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).