diberyllium;zinc;benzo[h]quinolin-1-ium-10-olate;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-methylbenzenethiolate;2-(1,3-benzothiazol-2-yl)-4-phenylbenzenethiolate;2-(1,3-benzothiazol-2-yl)-4-phenylphenol;2-(1,3-benzothiazol-2-yl)-4-trimethylsilylbenzenethiolate;2-(1,3-benzoxazol-3-ium-2-yl)phenolate;zinc

C122H91Be2N8O5S10SiZn2+3 — CID 162273997

About diberyllium;zinc;benzo[h]quinolin-1-ium-10-olate;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-methylbenzenethiolate;2-(1,3-benzothiazol-2-yl)-4-phenylbenzenethiolate;2-(1,3-benzothiazol-2-yl)-4-phenylphenol;2-(1,3-benzothiazol-2-yl)-4-trimethylsilylbenzenethiolate;2-(1,3-benzoxazol-3-ium-2-yl)phenolate;zinc

diberyllium;zinc;benzo[h]quinolin-1-ium-10-olate;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-methylbenzenethiolate;2-(1,3-benzothiazol-2-yl)-4-phenylbenzenethiolate;2-(1,3-benzothiazol-2-yl)-4-phenylphenol;2-(1,3-benzothiazol-2-yl)-4-trimethylsilylbenzenethiolate;2-(1,3-benzoxazol-3-ium-2-yl)phenolate;zinc (PubChem CID 162273997) has the molecular formula C122H91Be2N8O5S10SiZn2+3 and a molecular weight of 2246.68 g/mol. Its IUPAC name is diberyllium;zinc;benzo[h]quinolin-1-ium-10-olate;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-methylbenzenethiolate;2-(1,3-benzothiazol-2-yl)-4-phenylbenzenethiolate;2-(1,3-benzothiazol-2-yl)-4-phenylphenol;2-(1,3-benzothiazol-2-yl)-4-trimethylsilylbenzenethiolate;2-(1,3-benzoxazol-3-ium-2-yl)phenolate;zinc.

Molecular Properties

• Compound Name: diberyllium;zinc;benzo[h]quinolin-1-ium-10-olate;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-methylbenzenethiolate;2-(1,3-benzothiazol-2-yl)-4-phenylbenzenethiolate;2-(1,3-benzothiazol-2-yl)-4-phenylphenol;2-(1,3-benzothiazol-2-yl)-4-trimethylsilylbenzenethiolate;2-(1,3-benzoxazol-3-ium-2-yl)phenolate;zinc
• PubChem CID: 162273997
• Molecular Formula: C122H91Be2N8O5S10SiZn2+3
• Molecular Weight: 2246.68 g/mol
• Exact Mass: 2241.29
• IUPAC Name: diberyllium;zinc;benzo[h]quinolin-1-ium-10-olate;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-methylbenzenethiolate;2-(1,3-benzothiazol-2-yl)-4-phenylbenzenethiolate;2-(1,3-benzothiazol-2-yl)-4-phenylphenol;2-(1,3-benzothiazol-2-yl)-4-trimethylsilylbenzenethiolate;2-(1,3-benzoxazol-3-ium-2-yl)phenolate;zinc
• SMILES: C[Si](C)(C)c1ccc([S-])c(-c2nc3ccccc3s2)c1.Cc1ccc([O-])c(-c2[nH+]c3ccccc3s2)c1.Cc1ccc([S-])c(-c2[nH+]c3ccccc3s2)c1.Cc1ccc([S-])c(-c2nc3ccccc3s2)c1.Oc1ccc(-c2ccccc2)cc1-c1nc2ccccc2s1.[Be+2].[Be+2].[O-]c1cccc2ccc3ccc[nH+]c3c12.[O-]c1ccccc1-c1[nH+]c2ccccc2o1.[S-]c1ccc(-c2ccccc2)cc1-c1nc2ccccc2s1.[Zn+2].[Zn]
• InChI: InChI=1S/C19H13NOS.C19H13NS2.C16H17NS2Si.C14H11NOS.2C14H11NS2.C13H9NO2.C13H9NO.2Be.2Zn/c2*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;1-20(2,3)11-8-9-14(18)12(10-11)16-17-13-6-4-5-7-15(13)19-16;3*1-9-6-7-12(16)10(8-9)14-15-11-4-2-3-5-13(11)17-14;15-11-7-3-1-5-9(11)13-14-10-6-2-4-8-12(10)16-13;15-11-5-1-3-9-6-7-10-4-2-8-14-13(10)12(9)11;;;;/h2*1-12,21H;4-10,18H,1-3H3;3*2-8,16H,1H3;1-8,15H;1-8,15H;;;;/q;;;;;;;;2*+2;;+2/p-3
• InChIKey: FWLDFVJRIRVUQP-UHFFFAOYSA-K
• XLogP: 28.93
• TPSA: 210.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 19
• Rotatable Bonds: 10
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2246.68
LogP ≤ 5	28.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diberyllium;zinc;benzo[h]quinolin-1-ium-10-olate;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-methylbenzenethiolate;2-(1,3-benzothiazol-2-yl)-4-phenylbenzenethiolate;2-(1,3-benzothiazol-2-yl)-4-phenylphenol;2-(1,3-benzothiazol-2-yl)-4-trimethylsilylbenzenethiolate;2-(1,3-benzoxazol-3-ium-2-yl)phenolate;zinc?

The IUPAC name of diberyllium;zinc;benzo[h]quinolin-1-ium-10-olate;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-methylbenzenethiolate;2-(1,3-benzothiazol-2-yl)-4-phenylbenzenethiolate;2-(1,3-benzothiazol-2-yl)-4-phenylphenol;2-(1,3-benzothiazol-2-yl)-4-trimethylsilylbenzenethiolate;2-(1,3-benzoxazol-3-ium-2-yl)phenolate;zinc (CID 162273997) is diberyllium;zinc;benzo[h]quinolin-1-ium-10-olate;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-methylbenzenethiolate;2-(1,3-benzothiazol-2-yl)-4-phenylbenzenethiolate;2-(1,3-benzothiazol-2-yl)-4-phenylphenol;2-(1,3-benzothiazol-2-yl)-4-trimethylsilylbenzenethiolate;2-(1,3-benzoxazol-3-ium-2-yl)phenolate;zinc.

What is the SMILES notation for diberyllium;zinc;benzo[h]quinolin-1-ium-10-olate;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-methylbenzenethiolate;2-(1,3-benzothiazol-2-yl)-4-phenylbenzenethiolate;2-(1,3-benzothiazol-2-yl)-4-phenylphenol;2-(1,3-benzothiazol-2-yl)-4-trimethylsilylbenzenethiolate;2-(1,3-benzoxazol-3-ium-2-yl)phenolate;zinc?

The canonical SMILES for diberyllium;zinc;benzo[h]quinolin-1-ium-10-olate;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-methylbenzenethiolate;2-(1,3-benzothiazol-2-yl)-4-phenylbenzenethiolate;2-(1,3-benzothiazol-2-yl)-4-phenylphenol;2-(1,3-benzothiazol-2-yl)-4-trimethylsilylbenzenethiolate;2-(1,3-benzoxazol-3-ium-2-yl)phenolate;zinc is C[Si](C)(C)c1ccc([S-])c(-c2nc3ccccc3s2)c1.Cc1ccc([O-])c(-c2[nH+]c3ccccc3s2)c1.Cc1ccc([S-])c(-c2[nH+]c3ccccc3s2)c1.Cc1ccc([S-])c(-c2nc3ccccc3s2)c1.Oc1ccc(-c2ccccc2)cc1-c1nc2ccccc2s1.[Be+2].[Be+2].[O-]c1cccc2ccc3ccc[nH+]c3c12.[O-]c1ccccc1-c1[nH+]c2ccccc2o1.[S-]c1ccc(-c2ccccc2)cc1-c1nc2ccccc2s1.[Zn+2].[Zn].

What is the InChIKey of diberyllium;zinc;benzo[h]quinolin-1-ium-10-olate;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-methylbenzenethiolate;2-(1,3-benzothiazol-2-yl)-4-phenylbenzenethiolate;2-(1,3-benzothiazol-2-yl)-4-phenylphenol;2-(1,3-benzothiazol-2-yl)-4-trimethylsilylbenzenethiolate;2-(1,3-benzoxazol-3-ium-2-yl)phenolate;zinc?

The InChIKey is FWLDFVJRIRVUQP-UHFFFAOYSA-K. The full InChI is InChI=1S/C19H13NOS.C19H13NS2.C16H17NS2Si.C14H11NOS.2C14H11NS2.C13H9NO2.C13H9NO.2Be.2Zn/c2*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;1-20(2,3)11-8-9-14(18)12(10-11)16-17-13-6-4-5-7-15(13)19-16;3*1-9-6-7-12(16)10(8-9)14-15-11-4-2-3-5-13(11)17-14;15-11-7-3-1-5-9(11)13-14-10-6-2-4-8-12(10)16-13;15-11-5-1-3-9-6-7-10-4-2-8-14-13(10)12(9)11;;;;/h2*1-12,21H;4-10,18H,1-3H3;3*2-8,16H,1H3;1-8,15H;1-8,15H;;;;/q;;;;;;;;2*+2;;+2/p-3.

What are the key properties of diberyllium;zinc;benzo[h]quinolin-1-ium-10-olate;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-methylbenzenethiolate;2-(1,3-benzothiazol-2-yl)-4-phenylbenzenethiolate;2-(1,3-benzothiazol-2-yl)-4-phenylphenol;2-(1,3-benzothiazol-2-yl)-4-trimethylsilylbenzenethiolate;2-(1,3-benzoxazol-3-ium-2-yl)phenolate;zinc?

diberyllium;zinc;benzo[h]quinolin-1-ium-10-olate;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-methylbenzenethiolate;2-(1,3-benzothiazol-2-yl)-4-phenylbenzenethiolate;2-(1,3-benzothiazol-2-yl)-4-phenylphenol;2-(1,3-benzothiazol-2-yl)-4-trimethylsilylbenzenethiolate;2-(1,3-benzoxazol-3-ium-2-yl)phenolate;zinc has a molecular weight of 2246.68 g/mol, XLogP of 28.93, 10 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for diberyllium;zinc;benzo[h]quinolin-1-ium-10-olate;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-methylbenzenethiolate;2-(1,3-benzothiazol-2-yl)-4-phenylbenzenethiolate;2-(1,3-benzothiazol-2-yl)-4-phenylphenol;2-(1,3-benzothiazol-2-yl)-4-trimethylsilylbenzenethiolate;2-(1,3-benzoxazol-3-ium-2-yl)phenolate;zinc is sourced from PubChem (CID 162273997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).