beryllium;dizinc;2-(1,3-benzothiazol-2-yl)benzenethiolate;bis(2-(1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)benzenethiolate);2-(1,3-benzothiazol-2-yl)phenol;2-(1,3-benzoxazol-3-ium-2-yl)phenolate;2-isoquinolin-1-ylbenzenethiolate;2-(1-phenylbenzimidazol-2-yl)phenol;quinolin-1-ium-8-olate;zinc — IUPAC name, SMILES, InChIKey & properties

Name: beryllium;dizinc;2-(1,3-benzothiazol-2-yl)benzenethiolate;bis(2-(1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)benzenethiolate);2-(1,3-benzothiazol-2-yl)phenol;2-(1,3-benzoxazol-3-ium-2-yl)phenolate;2-isoquinolin-1-ylbenzenethiolate;2-(1-phenylbenzimidazol-2-yl)phenol;quinolin-1-ium-8-olate;zinc — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About beryllium;dizinc;2-(1,3-benzothiazol-2-yl)benzenethiolate;bis(2-(1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)benzenethiolate);2-(1,3-benzothiazol-2-yl)phenol;2-(1,3-benzoxazol-3-ium-2-yl)phenolate;2-isoquinolin-1-ylbenzenethiolate;2-(1-phenylbenzimidazol-2-yl)phenol;quinolin-1-ium-8-olate;zinc

beryllium;dizinc;2-(1,3-benzothiazol-2-yl)benzenethiolate;bis(2-(1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)benzenethiolate);2-(1,3-benzothiazol-2-yl)phenol;2-(1,3-benzoxazol-3-ium-2-yl)phenolate;2-isoquinolin-1-ylbenzenethiolate;2-(1-phenylbenzimidazol-2-yl)phenol;quinolin-1-ium-8-olate;zinc (PubChem CID 157094102) has the molecular formula C120H79BeF2N9O5S8Zn3+2 and a molecular weight of 2226.72 g/mol. Its IUPAC name is beryllium;dizinc;2-(1,3-benzothiazol-2-yl)benzenethiolate;bis(2-(1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)benzenethiolate);2-(1,3-benzothiazol-2-yl)phenol;2-(1,3-benzoxazol-3-ium-2-yl)phenolate;2-isoquinolin-1-ylbenzenethiolate;2-(1-phenylbenzimidazol-2-yl)phenol;quinolin-1-ium-8-olate;zinc.

Molecular Properties

Compound Name	beryllium;dizinc;2-(1,3-benzothiazol-2-yl)benzenethiolate;bis(2-(1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)benzenethiolate);2-(1,3-benzothiazol-2-yl)phenol;2-(1,3-benzoxazol-3-ium-2-yl)phenolate;2-isoquinolin-1-ylbenzenethiolate;2-(1-phenylbenzimidazol-2-yl)phenol;quinolin-1-ium-8-olate;zinc
PubChem CID	157094102
Molecular Formula	C120H79BeF2N9O5S8Zn3+2
Molecular Weight	2226.72 g/mol
Exact Mass	2220.19
IUPAC Name	beryllium;dizinc;2-(1,3-benzothiazol-2-yl)benzenethiolate;bis(2-(1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)benzenethiolate);2-(1,3-benzothiazol-2-yl)phenol;2-(1,3-benzoxazol-3-ium-2-yl)phenolate;2-isoquinolin-1-ylbenzenethiolate;2-(1-phenylbenzimidazol-2-yl)phenol;quinolin-1-ium-8-olate;zinc
SMILES	Fc1ccc(-c2ccc([S-])c(-c3nc4ccccc4s3)c2)cc1.Fc1ccc(-c2ccc([S-])c(-c3nc4ccccc4s3)c2)cc1.Oc1ccccc1-c1nc2ccccc2n1-c1ccccc1.Oc1ccccc1-c1nc2ccccc2s1.[Be+2].[O-]c1cccc2ccc[nH+]c12.[O-]c1ccccc1-c1[nH+]c2ccccc2o1.[S-]c1ccccc1-c1nc2ccccc2s1.[S-]c1ccccc1-c1nccc2ccccc12.[Zn+2].[Zn+2].[Zn]
InChI	InChI=1S/2C19H12FNS2.C19H14N2O.C15H11NS.C13H9NO2.C13H9NOS.C13H9NS2.C9H7NO.Be.3Zn/c220-14-8-5-12(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;17-14-8-4-3-7-13(14)15-12-6-2-1-5-11(12)9-10-16-15;315-11-7-3-1-5-9(11)13-14-10-6-2-4-8-12(10)16-13;11-8-5-1-3-7-4-2-6-10-9(7)8;;;;/h21-11,22H;1-13,22H;1-10,17H;31-8,15H;1-6,11H;;;;/q;;;;;;;;+2;;2*+2/p-4
InChIKey	QQJMDQAPTZXEMD-UHFFFAOYSA-J
XLogP	29.42
TPSA	210.27 Å²
H-Bond Donors	2
H-Bond Acceptors	20
Rotatable Bonds	10
Heavy Atoms	148
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2226.72
LogP ≤ 5	29.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Analyze beryllium;dizinc;2-(1,3-benzothiazol-2-yl)benzenethiolate;bis(2-(1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)benzenethiolate);2-(1,3-benzothiazol-2-yl)phenol;2-(1,3-benzoxazol-3-ium-2-yl)phenolate;2-isoquinolin-1-ylbenzenethiolate;2-(1-phenylbenzimidazol-2-yl)phenol;quinolin-1-ium-8-olate;zinc with MolForge

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Frequently Asked Questions

What is the IUPAC name of beryllium;dizinc;2-(1,3-benzothiazol-2-yl)benzenethiolate;bis(2-(1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)benzenethiolate);2-(1,3-benzothiazol-2-yl)phenol;2-(1,3-benzoxazol-3-ium-2-yl)phenolate;2-isoquinolin-1-ylbenzenethiolate;2-(1-phenylbenzimidazol-2-yl)phenol;quinolin-1-ium-8-olate;zinc?

The IUPAC name of beryllium;dizinc;2-(1,3-benzothiazol-2-yl)benzenethiolate;bis(2-(1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)benzenethiolate);2-(1,3-benzothiazol-2-yl)phenol;2-(1,3-benzoxazol-3-ium-2-yl)phenolate;2-isoquinolin-1-ylbenzenethiolate;2-(1-phenylbenzimidazol-2-yl)phenol;quinolin-1-ium-8-olate;zinc (CID 157094102) is beryllium;dizinc;2-(1,3-benzothiazol-2-yl)benzenethiolate;bis(2-(1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)benzenethiolate);2-(1,3-benzothiazol-2-yl)phenol;2-(1,3-benzoxazol-3-ium-2-yl)phenolate;2-isoquinolin-1-ylbenzenethiolate;2-(1-phenylbenzimidazol-2-yl)phenol;quinolin-1-ium-8-olate;zinc.

What is the SMILES notation for beryllium;dizinc;2-(1,3-benzothiazol-2-yl)benzenethiolate;bis(2-(1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)benzenethiolate);2-(1,3-benzothiazol-2-yl)phenol;2-(1,3-benzoxazol-3-ium-2-yl)phenolate;2-isoquinolin-1-ylbenzenethiolate;2-(1-phenylbenzimidazol-2-yl)phenol;quinolin-1-ium-8-olate;zinc?

The canonical SMILES for beryllium;dizinc;2-(1,3-benzothiazol-2-yl)benzenethiolate;bis(2-(1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)benzenethiolate);2-(1,3-benzothiazol-2-yl)phenol;2-(1,3-benzoxazol-3-ium-2-yl)phenolate;2-isoquinolin-1-ylbenzenethiolate;2-(1-phenylbenzimidazol-2-yl)phenol;quinolin-1-ium-8-olate;zinc is Fc1ccc(-c2ccc([S-])c(-c3nc4ccccc4s3)c2)cc1.Fc1ccc(-c2ccc([S-])c(-c3nc4ccccc4s3)c2)cc1.Oc1ccccc1-c1nc2ccccc2n1-c1ccccc1.Oc1ccccc1-c1nc2ccccc2s1.[Be+2].[O-]c1cccc2ccc[nH+]c12.[O-]c1ccccc1-c1[nH+]c2ccccc2o1.[S-]c1ccccc1-c1nc2ccccc2s1.[S-]c1ccccc1-c1nccc2ccccc12.[Zn+2].[Zn+2].[Zn].

What is the InChIKey of beryllium;dizinc;2-(1,3-benzothiazol-2-yl)benzenethiolate;bis(2-(1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)benzenethiolate);2-(1,3-benzothiazol-2-yl)phenol;2-(1,3-benzoxazol-3-ium-2-yl)phenolate;2-isoquinolin-1-ylbenzenethiolate;2-(1-phenylbenzimidazol-2-yl)phenol;quinolin-1-ium-8-olate;zinc?

The InChIKey is QQJMDQAPTZXEMD-UHFFFAOYSA-J. The full InChI is InChI=1S/2C19H12FNS2.C19H14N2O.C15H11NS.C13H9NO2.C13H9NOS.C13H9NS2.C9H7NO.Be.3Zn/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;17-14-8-4-3-7-13(14)15-12-6-2-1-5-11(12)9-10-16-15;3*15-11-7-3-1-5-9(11)13-14-10-6-2-4-8-12(10)16-13;11-8-5-1-3-7-4-2-6-10-9(7)8;;;;/h2*1-11,22H;1-13,22H;1-10,17H;3*1-8,15H;1-6,11H;;;;/q;;;;;;;;+2;;2*+2/p-4.

What are the key properties of beryllium;dizinc;2-(1,3-benzothiazol-2-yl)benzenethiolate;bis(2-(1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)benzenethiolate);2-(1,3-benzothiazol-2-yl)phenol;2-(1,3-benzoxazol-3-ium-2-yl)phenolate;2-isoquinolin-1-ylbenzenethiolate;2-(1-phenylbenzimidazol-2-yl)phenol;quinolin-1-ium-8-olate;zinc?

Where does this data come from?

All data for beryllium;dizinc;2-(1,3-benzothiazol-2-yl)benzenethiolate;bis(2-(1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)benzenethiolate);2-(1,3-benzothiazol-2-yl)phenol;2-(1,3-benzoxazol-3-ium-2-yl)phenolate;2-isoquinolin-1-ylbenzenethiolate;2-(1-phenylbenzimidazol-2-yl)phenol;quinolin-1-ium-8-olate;zinc is sourced from PubChem (CID 157094102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).