beryllium;dizinc;bis(2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);2-(1,3-benzothiazol-2-yl)benzenethiolate;bis(2-(1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)benzenethiolate);bis(2-(1,3-benzothiazol-2-yl)naphthalen-1-ol);2-(1,3-benzothiazol-2-yl)phenol;2-isoquinolin-1-ylbenzenethiolate;2-(1-phenylbenzimidazol-2-yl)phenol;zinc

C166H107BeF2N11O6S12Zn4+2 — CID 159184272

About beryllium;dizinc;bis(2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);2-(1,3-benzothiazol-2-yl)benzenethiolate;bis(2-(1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)benzenethiolate);bis(2-(1,3-benzothiazol-2-yl)naphthalen-1-ol);2-(1,3-benzothiazol-2-yl)phenol;2-isoquinolin-1-ylbenzenethiolate;2-(1-phenylbenzimidazol-2-yl)phenol;zinc

beryllium;dizinc;bis(2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);2-(1,3-benzothiazol-2-yl)benzenethiolate;bis(2-(1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)benzenethiolate);bis(2-(1,3-benzothiazol-2-yl)naphthalen-1-ol);2-(1,3-benzothiazol-2-yl)phenol;2-isoquinolin-1-ylbenzenethiolate;2-(1-phenylbenzimidazol-2-yl)phenol;zinc (PubChem CID 159184272) has the molecular formula C166H107BeF2N11O6S12Zn4+2 and a molecular weight of 3045.12 g/mol. Its IUPAC name is beryllium;dizinc;bis(2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);2-(1,3-benzothiazol-2-yl)benzenethiolate;bis(2-(1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)benzenethiolate);bis(2-(1,3-benzothiazol-2-yl)naphthalen-1-ol);2-(1,3-benzothiazol-2-yl)phenol;2-isoquinolin-1-ylbenzenethiolate;2-(1-phenylbenzimidazol-2-yl)phenol;zinc.

Molecular Properties

• Compound Name: beryllium;dizinc;bis(2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);2-(1,3-benzothiazol-2-yl)benzenethiolate;bis(2-(1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)benzenethiolate);bis(2-(1,3-benzothiazol-2-yl)naphthalen-1-ol);2-(1,3-benzothiazol-2-yl)phenol;2-isoquinolin-1-ylbenzenethiolate;2-(1-phenylbenzimidazol-2-yl)phenol;zinc
• PubChem CID: 159184272
• Molecular Formula: C166H107BeF2N11O6S12Zn4+2
• Molecular Weight: 3045.12 g/mol
• Exact Mass: 3036.23
• IUPAC Name: beryllium;dizinc;bis(2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);2-(1,3-benzothiazol-2-yl)benzenethiolate;bis(2-(1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)benzenethiolate);bis(2-(1,3-benzothiazol-2-yl)naphthalen-1-ol);2-(1,3-benzothiazol-2-yl)phenol;2-isoquinolin-1-ylbenzenethiolate;2-(1-phenylbenzimidazol-2-yl)phenol;zinc
• SMILES: Fc1ccc(-c2ccc([S-])c(-c3nc4ccccc4s3)c2)cc1.Fc1ccc(-c2ccc([S-])c(-c3nc4ccccc4s3)c2)cc1.Oc1c(-c2nc3ccccc3s2)ccc2ccccc12.Oc1c(-c2nc3ccccc3s2)ccc2ccccc12.Oc1ccccc1-c1nc2ccccc2n1-c1ccccc1.Oc1ccccc1-c1nc2ccccc2s1.[Be+2].[O-]c1c(-c2[nH+]c3ccccc3s2)ccc2ccccc12.[O-]c1c(-c2[nH+]c3ccccc3s2)ccc2ccccc12.[S-]c1ccccc1-c1nc2ccccc2s1.[S-]c1ccccc1-c1nccc2ccccc12.[Zn+2].[Zn+2].[Zn].[Zn]
• InChI: InChI=1S/2C19H12FNS2.C19H14N2O.4C17H11NOS.C15H11NS.C13H9NOS.C13H9NS2.Be.4Zn/c2*20-14-8-5-12(6-9-14)13-7-10-17(22)15(11-13)19-21-16-3-1-2-4-18(16)23-19;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;4*19-16-12-6-2-1-5-11(12)9-10-13(16)17-18-14-7-3-4-8-15(14)20-17;17-14-8-4-3-7-13(14)15-12-6-2-1-5-11(12)9-10-16-15;2*15-11-7-3-1-5-9(11)13-14-10-6-2-4-8-12(10)16-13;;;;;/h2*1-11,22H;1-13,22H;4*1-10,19H;1-10,17H;2*1-8,15H;;;;;/q;;;;;;;;;;+2;;;2*+2/p-4
• InChIKey: NQDZFDAAKMFDPI-UHFFFAOYSA-J
• XLogP: 43.57
• TPSA: 263.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 27
• Rotatable Bonds: 13
• Heavy Atoms: 202
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3045.12
LogP ≤ 5	43.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	27

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 beryllium;dizinc;bis(2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);2-(1,3-benzothiazol-2-yl)benzenethiolate;bis(2-(1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)benzenethiolate);bis(2-(1,3-benzothiazol-2-yl)naphthalen-1-ol);2-(1,3-benzothiazol-2-yl)phenol;2-isoquinolin-1-ylbenzenethiolate;2-(1-phenylbenzimidazol-2-yl)phenol;zinc?

The IUPAC name of beryllium;dizinc;bis(2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);2-(1,3-benzothiazol-2-yl)benzenethiolate;bis(2-(1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)benzenethiolate);bis(2-(1,3-benzothiazol-2-yl)naphthalen-1-ol);2-(1,3-benzothiazol-2-yl)phenol;2-isoquinolin-1-ylbenzenethiolate;2-(1-phenylbenzimidazol-2-yl)phenol;zinc (CID 159184272) is beryllium;dizinc;bis(2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);2-(1,3-benzothiazol-2-yl)benzenethiolate;bis(2-(1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)benzenethiolate);bis(2-(1,3-benzothiazol-2-yl)naphthalen-1-ol);2-(1,3-benzothiazol-2-yl)phenol;2-isoquinolin-1-ylbenzenethiolate;2-(1-phenylbenzimidazol-2-yl)phenol;zinc.

What is the SMILES notation for beryllium;dizinc;bis(2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);2-(1,3-benzothiazol-2-yl)benzenethiolate;bis(2-(1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)benzenethiolate);bis(2-(1,3-benzothiazol-2-yl)naphthalen-1-ol);2-(1,3-benzothiazol-2-yl)phenol;2-isoquinolin-1-ylbenzenethiolate;2-(1-phenylbenzimidazol-2-yl)phenol;zinc?

The canonical SMILES for beryllium;dizinc;bis(2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);2-(1,3-benzothiazol-2-yl)benzenethiolate;bis(2-(1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)benzenethiolate);bis(2-(1,3-benzothiazol-2-yl)naphthalen-1-ol);2-(1,3-benzothiazol-2-yl)phenol;2-isoquinolin-1-ylbenzenethiolate;2-(1-phenylbenzimidazol-2-yl)phenol;zinc is Fc1ccc(-c2ccc([S-])c(-c3nc4ccccc4s3)c2)cc1.Fc1ccc(-c2ccc([S-])c(-c3nc4ccccc4s3)c2)cc1.Oc1c(-c2nc3ccccc3s2)ccc2ccccc12.Oc1c(-c2nc3ccccc3s2)ccc2ccccc12.Oc1ccccc1-c1nc2ccccc2n1-c1ccccc1.Oc1ccccc1-c1nc2ccccc2s1.[Be+2].[O-]c1c(-c2[nH+]c3ccccc3s2)ccc2ccccc12.[O-]c1c(-c2[nH+]c3ccccc3s2)ccc2ccccc12.[S-]c1ccccc1-c1nc2ccccc2s1.[S-]c1ccccc1-c1nccc2ccccc12.[Zn+2].[Zn+2].[Zn].[Zn].

What is the InChIKey of beryllium;dizinc;bis(2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);2-(1,3-benzothiazol-2-yl)benzenethiolate;bis(2-(1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)benzenethiolate);bis(2-(1,3-benzothiazol-2-yl)naphthalen-1-ol);2-(1,3-benzothiazol-2-yl)phenol;2-isoquinolin-1-ylbenzenethiolate;2-(1-phenylbenzimidazol-2-yl)phenol;zinc?

The InChIKey is NQDZFDAAKMFDPI-UHFFFAOYSA-J. The full InChI is InChI=1S/2C19H12FNS2.C19H14N2O.4C17H11NOS.C15H11NS.C13H9NOS.C13H9NS2.Be.4Zn/c2*20-14-8-5-12(6-9-14)13-7-10-17(22)15(11-13)19-21-16-3-1-2-4-18(16)23-19;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;4*19-16-12-6-2-1-5-11(12)9-10-13(16)17-18-14-7-3-4-8-15(14)20-17;17-14-8-4-3-7-13(14)15-12-6-2-1-5-11(12)9-10-16-15;2*15-11-7-3-1-5-9(11)13-14-10-6-2-4-8-12(10)16-13;;;;;/h2*1-11,22H;1-13,22H;4*1-10,19H;1-10,17H;2*1-8,15H;;;;;/q;;;;;;;;;;+2;;;2*+2/p-4.

What are the key properties of beryllium;dizinc;bis(2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);2-(1,3-benzothiazol-2-yl)benzenethiolate;bis(2-(1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)benzenethiolate);bis(2-(1,3-benzothiazol-2-yl)naphthalen-1-ol);2-(1,3-benzothiazol-2-yl)phenol;2-isoquinolin-1-ylbenzenethiolate;2-(1-phenylbenzimidazol-2-yl)phenol;zinc?

beryllium;dizinc;bis(2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);2-(1,3-benzothiazol-2-yl)benzenethiolate;bis(2-(1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)benzenethiolate);bis(2-(1,3-benzothiazol-2-yl)naphthalen-1-ol);2-(1,3-benzothiazol-2-yl)phenol;2-isoquinolin-1-ylbenzenethiolate;2-(1-phenylbenzimidazol-2-yl)phenol;zinc has a molecular weight of 3045.12 g/mol, XLogP of 43.57, 13 rotatable bonds, 4 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for beryllium;dizinc;bis(2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);2-(1,3-benzothiazol-2-yl)benzenethiolate;bis(2-(1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)benzenethiolate);bis(2-(1,3-benzothiazol-2-yl)naphthalen-1-ol);2-(1,3-benzothiazol-2-yl)phenol;2-isoquinolin-1-ylbenzenethiolate;2-(1-phenylbenzimidazol-2-yl)phenol;zinc is sourced from PubChem (CID 159184272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).