diberyllium;dizinc;bis(2-(1,3-benzothiazol-3-ium-2-yl)-4-fluorophenolate);2-(1,3-benzothiazol-3-ium-2-yl)-4-methylbenzenethiolate;2-(1,3-benzothiazol-3-ium-2-yl)-4-methylphenolate;2-(1,3-benzothiazol-2-yl)-4-naphthalen-2-ylbenzenethiolate;2-(1,3-benzothiazol-2-yl)-4-naphthalen-2-ylphenol;bis(2-(1,3-benzothiazol-2-yl)-4-(N-phenylanilino)benzenethiolate);bis(2-(1,3-benzothiazol-2-yl)-4-trimethylsilylbenzenethiolate);zinc

C182H133Be2F2N12O4S16Si2Zn3+3 — CID 162273440

About diberyllium;dizinc;bis(2-(1,3-benzothiazol-3-ium-2-yl)-4-fluorophenolate);2-(1,3-benzothiazol-3-ium-2-yl)-4-methylbenzenethiolate;2-(1,3-benzothiazol-3-ium-2-yl)-4-methylphenolate;2-(1,3-benzothiazol-2-yl)-4-naphthalen-2-ylbenzenethiolate;2-(1,3-benzothiazol-2-yl)-4-naphthalen-2-ylphenol;bis(2-(1,3-benzothiazol-2-yl)-4-(N-phenylanilino)benzenethiolate);bis(2-(1,3-benzothiazol-2-yl)-4-trimethylsilylbenzenethiolate);zinc

diberyllium;dizinc;bis(2-(1,3-benzothiazol-3-ium-2-yl)-4-fluorophenolate);2-(1,3-benzothiazol-3-ium-2-yl)-4-methylbenzenethiolate;2-(1,3-benzothiazol-3-ium-2-yl)-4-methylphenolate;2-(1,3-benzothiazol-2-yl)-4-naphthalen-2-ylbenzenethiolate;2-(1,3-benzothiazol-2-yl)-4-naphthalen-2-ylphenol;bis(2-(1,3-benzothiazol-2-yl)-4-(N-phenylanilino)benzenethiolate);bis(2-(1,3-benzothiazol-2-yl)-4-trimethylsilylbenzenethiolate);zinc (PubChem CID 162273440) has the molecular formula C182H133Be2F2N12O4S16Si2Zn3+3 and a molecular weight of 3373.58 g/mol. Its IUPAC name is diberyllium;dizinc;bis(2-(1,3-benzothiazol-3-ium-2-yl)-4-fluorophenolate);2-(1,3-benzothiazol-3-ium-2-yl)-4-methylbenzenethiolate;2-(1,3-benzothiazol-3-ium-2-yl)-4-methylphenolate;2-(1,3-benzothiazol-2-yl)-4-naphthalen-2-ylbenzenethiolate;2-(1,3-benzothiazol-2-yl)-4-naphthalen-2-ylphenol;bis(2-(1,3-benzothiazol-2-yl)-4-(N-phenylanilino)benzenethiolate);bis(2-(1,3-benzothiazol-2-yl)-4-trimethylsilylbenzenethiolate);zinc.

Molecular Properties

• Compound Name: diberyllium;dizinc;bis(2-(1,3-benzothiazol-3-ium-2-yl)-4-fluorophenolate);2-(1,3-benzothiazol-3-ium-2-yl)-4-methylbenzenethiolate;2-(1,3-benzothiazol-3-ium-2-yl)-4-methylphenolate;2-(1,3-benzothiazol-2-yl)-4-naphthalen-2-ylbenzenethiolate;2-(1,3-benzothiazol-2-yl)-4-naphthalen-2-ylphenol;bis(2-(1,3-benzothiazol-2-yl)-4-(N-phenylanilino)benzenethiolate);bis(2-(1,3-benzothiazol-2-yl)-4-trimethylsilylbenzenethiolate);zinc
• PubChem CID: 162273440
• Molecular Formula: C182H133Be2F2N12O4S16Si2Zn3+3
• Molecular Weight: 3373.58 g/mol
• Exact Mass: 3365.37
• IUPAC Name: diberyllium;dizinc;bis(2-(1,3-benzothiazol-3-ium-2-yl)-4-fluorophenolate);2-(1,3-benzothiazol-3-ium-2-yl)-4-methylbenzenethiolate;2-(1,3-benzothiazol-3-ium-2-yl)-4-methylphenolate;2-(1,3-benzothiazol-2-yl)-4-naphthalen-2-ylbenzenethiolate;2-(1,3-benzothiazol-2-yl)-4-naphthalen-2-ylphenol;bis(2-(1,3-benzothiazol-2-yl)-4-(N-phenylanilino)benzenethiolate);bis(2-(1,3-benzothiazol-2-yl)-4-trimethylsilylbenzenethiolate);zinc
• SMILES: C[Si](C)(C)c1ccc([S-])c(-c2nc3ccccc3s2)c1.C[Si](C)(C)c1ccc([S-])c(-c2nc3ccccc3s2)c1.Cc1ccc([O-])c(-c2[nH+]c3ccccc3s2)c1.Cc1ccc([S-])c(-c2[nH+]c3ccccc3s2)c1.Oc1ccc(-c2ccc3ccccc3c2)cc1-c1nc2ccccc2s1.[Be+2].[Be+2].[O-]c1ccc(F)cc1-c1[nH+]c2ccccc2s1.[O-]c1ccc(F)cc1-c1[nH+]c2ccccc2s1.[S-]c1ccc(-c2ccc3ccccc3c2)cc1-c1nc2ccccc2s1.[S-]c1ccc(N(c2ccccc2)c2ccccc2)cc1-c1nc2ccccc2s1.[S-]c1ccc(N(c2ccccc2)c2ccccc2)cc1-c1nc2ccccc2s1.[Zn+2].[Zn+2].[Zn]
• InChI: InChI=1S/2C25H18N2S2.C23H15NOS.C23H15NS2.2C16H17NS2Si.C14H11NOS.C14H11NS2.2C13H8FNOS.2Be.3Zn/c2*28-23-16-15-20(17-21(23)25-26-22-13-7-8-14-24(22)29-25)27(18-9-3-1-4-10-18)19-11-5-2-6-12-19;2*25-21-12-11-18(17-10-9-15-5-1-2-6-16(15)13-17)14-19(21)23-24-20-7-3-4-8-22(20)26-23;2*1-20(2,3)11-8-9-14(18)12(10-11)16-17-13-6-4-5-7-15(13)19-16;2*1-9-6-7-12(16)10(8-9)14-15-11-4-2-3-5-13(11)17-14;2*14-8-5-6-11(16)9(7-8)13-15-10-3-1-2-4-12(10)17-13;;;;;/h2*1-17,28H;2*1-14,25H;2*4-10,18H,1-3H3;2*2-8,16H,1H3;2*1-7,16H;;;;;/q;;;;;;;;;;2*+2;;2*+2/p-5
• InChIKey: ZODHPRLAMCTGLX-UHFFFAOYSA-I
• XLogP: 47.47
• TPSA: 229.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 28
• Rotatable Bonds: 20
• Heavy Atoms: 223
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3373.58
LogP ≤ 5	47.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of diberyllium;dizinc;bis(2-(1,3-benzothiazol-3-ium-2-yl)-4-fluorophenolate);2-(1,3-benzothiazol-3-ium-2-yl)-4-methylbenzenethiolate;2-(1,3-benzothiazol-3-ium-2-yl)-4-methylphenolate;2-(1,3-benzothiazol-2-yl)-4-naphthalen-2-ylbenzenethiolate;2-(1,3-benzothiazol-2-yl)-4-naphthalen-2-ylphenol;bis(2-(1,3-benzothiazol-2-yl)-4-(N-phenylanilino)benzenethiolate);bis(2-(1,3-benzothiazol-2-yl)-4-trimethylsilylbenzenethiolate);zinc?

The IUPAC name of diberyllium;dizinc;bis(2-(1,3-benzothiazol-3-ium-2-yl)-4-fluorophenolate);2-(1,3-benzothiazol-3-ium-2-yl)-4-methylbenzenethiolate;2-(1,3-benzothiazol-3-ium-2-yl)-4-methylphenolate;2-(1,3-benzothiazol-2-yl)-4-naphthalen-2-ylbenzenethiolate;2-(1,3-benzothiazol-2-yl)-4-naphthalen-2-ylphenol;bis(2-(1,3-benzothiazol-2-yl)-4-(N-phenylanilino)benzenethiolate);bis(2-(1,3-benzothiazol-2-yl)-4-trimethylsilylbenzenethiolate);zinc (CID 162273440) is diberyllium;dizinc;bis(2-(1,3-benzothiazol-3-ium-2-yl)-4-fluorophenolate);2-(1,3-benzothiazol-3-ium-2-yl)-4-methylbenzenethiolate;2-(1,3-benzothiazol-3-ium-2-yl)-4-methylphenolate;2-(1,3-benzothiazol-2-yl)-4-naphthalen-2-ylbenzenethiolate;2-(1,3-benzothiazol-2-yl)-4-naphthalen-2-ylphenol;bis(2-(1,3-benzothiazol-2-yl)-4-(N-phenylanilino)benzenethiolate);bis(2-(1,3-benzothiazol-2-yl)-4-trimethylsilylbenzenethiolate);zinc.

What is the SMILES notation for diberyllium;dizinc;bis(2-(1,3-benzothiazol-3-ium-2-yl)-4-fluorophenolate);2-(1,3-benzothiazol-3-ium-2-yl)-4-methylbenzenethiolate;2-(1,3-benzothiazol-3-ium-2-yl)-4-methylphenolate;2-(1,3-benzothiazol-2-yl)-4-naphthalen-2-ylbenzenethiolate;2-(1,3-benzothiazol-2-yl)-4-naphthalen-2-ylphenol;bis(2-(1,3-benzothiazol-2-yl)-4-(N-phenylanilino)benzenethiolate);bis(2-(1,3-benzothiazol-2-yl)-4-trimethylsilylbenzenethiolate);zinc?

The canonical SMILES for diberyllium;dizinc;bis(2-(1,3-benzothiazol-3-ium-2-yl)-4-fluorophenolate);2-(1,3-benzothiazol-3-ium-2-yl)-4-methylbenzenethiolate;2-(1,3-benzothiazol-3-ium-2-yl)-4-methylphenolate;2-(1,3-benzothiazol-2-yl)-4-naphthalen-2-ylbenzenethiolate;2-(1,3-benzothiazol-2-yl)-4-naphthalen-2-ylphenol;bis(2-(1,3-benzothiazol-2-yl)-4-(N-phenylanilino)benzenethiolate);bis(2-(1,3-benzothiazol-2-yl)-4-trimethylsilylbenzenethiolate);zinc is C[Si](C)(C)c1ccc([S-])c(-c2nc3ccccc3s2)c1.C[Si](C)(C)c1ccc([S-])c(-c2nc3ccccc3s2)c1.Cc1ccc([O-])c(-c2[nH+]c3ccccc3s2)c1.Cc1ccc([S-])c(-c2[nH+]c3ccccc3s2)c1.Oc1ccc(-c2ccc3ccccc3c2)cc1-c1nc2ccccc2s1.[Be+2].[Be+2].[O-]c1ccc(F)cc1-c1[nH+]c2ccccc2s1.[O-]c1ccc(F)cc1-c1[nH+]c2ccccc2s1.[S-]c1ccc(-c2ccc3ccccc3c2)cc1-c1nc2ccccc2s1.[S-]c1ccc(N(c2ccccc2)c2ccccc2)cc1-c1nc2ccccc2s1.[S-]c1ccc(N(c2ccccc2)c2ccccc2)cc1-c1nc2ccccc2s1.[Zn+2].[Zn+2].[Zn].

What is the InChIKey of diberyllium;dizinc;bis(2-(1,3-benzothiazol-3-ium-2-yl)-4-fluorophenolate);2-(1,3-benzothiazol-3-ium-2-yl)-4-methylbenzenethiolate;2-(1,3-benzothiazol-3-ium-2-yl)-4-methylphenolate;2-(1,3-benzothiazol-2-yl)-4-naphthalen-2-ylbenzenethiolate;2-(1,3-benzothiazol-2-yl)-4-naphthalen-2-ylphenol;bis(2-(1,3-benzothiazol-2-yl)-4-(N-phenylanilino)benzenethiolate);bis(2-(1,3-benzothiazol-2-yl)-4-trimethylsilylbenzenethiolate);zinc?

The InChIKey is ZODHPRLAMCTGLX-UHFFFAOYSA-I. The full InChI is InChI=1S/2C25H18N2S2.C23H15NOS.C23H15NS2.2C16H17NS2Si.C14H11NOS.C14H11NS2.2C13H8FNOS.2Be.3Zn/c2*28-23-16-15-20(17-21(23)25-26-22-13-7-8-14-24(22)29-25)27(18-9-3-1-4-10-18)19-11-5-2-6-12-19;2*25-21-12-11-18(17-10-9-15-5-1-2-6-16(15)13-17)14-19(21)23-24-20-7-3-4-8-22(20)26-23;2*1-20(2,3)11-8-9-14(18)12(10-11)16-17-13-6-4-5-7-15(13)19-16;2*1-9-6-7-12(16)10(8-9)14-15-11-4-2-3-5-13(11)17-14;2*14-8-5-6-11(16)9(7-8)13-15-10-3-1-2-4-12(10)17-13;;;;;/h2*1-17,28H;2*1-14,25H;2*4-10,18H,1-3H3;2*2-8,16H,1H3;2*1-7,16H;;;;;/q;;;;;;;;;;2*+2;;2*+2/p-5.

What are the key properties of diberyllium;dizinc;bis(2-(1,3-benzothiazol-3-ium-2-yl)-4-fluorophenolate);2-(1,3-benzothiazol-3-ium-2-yl)-4-methylbenzenethiolate;2-(1,3-benzothiazol-3-ium-2-yl)-4-methylphenolate;2-(1,3-benzothiazol-2-yl)-4-naphthalen-2-ylbenzenethiolate;2-(1,3-benzothiazol-2-yl)-4-naphthalen-2-ylphenol;bis(2-(1,3-benzothiazol-2-yl)-4-(N-phenylanilino)benzenethiolate);bis(2-(1,3-benzothiazol-2-yl)-4-trimethylsilylbenzenethiolate);zinc?

diberyllium;dizinc;bis(2-(1,3-benzothiazol-3-ium-2-yl)-4-fluorophenolate);2-(1,3-benzothiazol-3-ium-2-yl)-4-methylbenzenethiolate;2-(1,3-benzothiazol-3-ium-2-yl)-4-methylphenolate;2-(1,3-benzothiazol-2-yl)-4-naphthalen-2-ylbenzenethiolate;2-(1,3-benzothiazol-2-yl)-4-naphthalen-2-ylphenol;bis(2-(1,3-benzothiazol-2-yl)-4-(N-phenylanilino)benzenethiolate);bis(2-(1,3-benzothiazol-2-yl)-4-trimethylsilylbenzenethiolate);zinc has a molecular weight of 3373.58 g/mol, XLogP of 47.47, 20 rotatable bonds, 1 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for diberyllium;dizinc;bis(2-(1,3-benzothiazol-3-ium-2-yl)-4-fluorophenolate);2-(1,3-benzothiazol-3-ium-2-yl)-4-methylbenzenethiolate;2-(1,3-benzothiazol-3-ium-2-yl)-4-methylphenolate;2-(1,3-benzothiazol-2-yl)-4-naphthalen-2-ylbenzenethiolate;2-(1,3-benzothiazol-2-yl)-4-naphthalen-2-ylphenol;bis(2-(1,3-benzothiazol-2-yl)-4-(N-phenylanilino)benzenethiolate);bis(2-(1,3-benzothiazol-2-yl)-4-trimethylsilylbenzenethiolate);zinc is sourced from PubChem (CID 162273440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).