diberyllium;benzo[h]quinolin-1-ium-10-thiolate;2-(1,3-benzothiazol-3-ium-2-yl)benzenethiolate;bis(2-(1,3-benzothiazol-3-ium-2-yl)-4,6-dimethylphenolate);2-(1,3-benzothiazol-2-yl)-4-(9,9-dimethylfluoren-2-yl)benzenethiolate;2-(1,3-benzothiazol-2-yl)-4-(9,9-dimethylfluoren-2-yl)phenol;zinc

C112H85Be2N6O3S8Zn+3 — CID 160986180

IUPACdiberyllium;benzo[h]quinolin-1-ium-10-thiolate;2-(1,3-benzothiazol-3-ium-2-yl)benzenethiolate;bis(2-(1,3-benzothiazol-3-ium-2-yl)-4,6-dimethylphenolate);2-(1,3-benzothiazol-2-yl)-4-(9,9-dimethylfluoren-2-yl)benzenethiolate;2-(1,3-benzothiazol-2-yl)-4-(9,9-dimethylfluoren-2-yl)phenol;zinc
SMILESCC1(C)c2ccccc2-c2ccc(-c3ccc(O)c(-c4nc5ccccc5s4)c3)cc21.CC1(C)c2ccccc2-c2ccc(-c3ccc([S-])c(-c4nc5ccccc5s4)c3)cc21.Cc1cc(C)c([O-])c(-c2[nH+]c3ccccc3s2)c1.Cc1cc(C)c([O-])c(-c2[nH+]c3ccccc3s2)c1.[Be+2].[Be+2].[S-]c1cccc2ccc3ccc[nH+]c3c12.[S-]c1ccccc1-c1[nH+]c2ccccc2s1.[Zn]
InChIInChI=1S/C28H21NOS.C28H21NS2.2C15H13NOS.C13H9NS2.C13H9NS.2Be.Zn/c2*1-28(2)22-8-4-3-7-19(22)20-13-11-18(16-23(20)28)17-12-14-25(30)21(15-17)27-29-24-9-5-6-10-26(24)31-27;2*1-9-7-10(2)14(17)11(8-9)15-16-12-5-3-4-6-13(12)18-15;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*3-16,30H,1-2H3;2*3-8,17H,1-2H3;1-8,15H;1-8,15H;;;/q;;;;;;2*+2;/p-1
InChIKeyDWBFTRLVJWUBLD-UHFFFAOYSA-M
MW1902.90 g/mol
LogP26.87
Rot. Bonds7

About diberyllium;benzo[h]quinolin-1-ium-10-thiolate;2-(1,3-benzothiazol-3-ium-2-yl)benzenethiolate;bis(2-(1,3-benzothiazol-3-ium-2-yl)-4,6-dimethylphenolate);2-(1,3-benzothiazol-2-yl)-4-(9,9-dimethylfluoren-2-yl)benzenethiolate;2-(1,3-benzothiazol-2-yl)-4-(9,9-dimethylfluoren-2-yl)phenol;zinc

diberyllium;benzo[h]quinolin-1-ium-10-thiolate;2-(1,3-benzothiazol-3-ium-2-yl)benzenethiolate;bis(2-(1,3-benzothiazol-3-ium-2-yl)-4,6-dimethylphenolate);2-(1,3-benzothiazol-2-yl)-4-(9,9-dimethylfluoren-2-yl)benzenethiolate;2-(1,3-benzothiazol-2-yl)-4-(9,9-dimethylfluoren-2-yl)phenol;zinc (PubChem CID 160986180) has the molecular formula C112H85Be2N6O3S8Zn+3 and a molecular weight of 1902.90 g/mol. Its IUPAC name is diberyllium;benzo[h]quinolin-1-ium-10-thiolate;2-(1,3-benzothiazol-3-ium-2-yl)benzenethiolate;bis(2-(1,3-benzothiazol-3-ium-2-yl)-4,6-dimethylphenolate);2-(1,3-benzothiazol-2-yl)-4-(9,9-dimethylfluoren-2-yl)benzenethiolate;2-(1,3-benzothiazol-2-yl)-4-(9,9-dimethylfluoren-2-yl)phenol;zinc.

Molecular Properties

Compound Namediberyllium;benzo[h]quinolin-1-ium-10-thiolate;2-(1,3-benzothiazol-3-ium-2-yl)benzenethiolate;bis(2-(1,3-benzothiazol-3-ium-2-yl)-4,6-dimethylphenolate);2-(1,3-benzothiazol-2-yl)-4-(9,9-dimethylfluoren-2-yl)benzenethiolate;2-(1,3-benzothiazol-2-yl)-4-(9,9-dimethylfluoren-2-yl)phenol;zinc
PubChem CID160986180
Molecular FormulaC112H85Be2N6O3S8Zn+3
Molecular Weight1902.90 g/mol
Exact Mass1899.40
IUPAC Namediberyllium;benzo[h]quinolin-1-ium-10-thiolate;2-(1,3-benzothiazol-3-ium-2-yl)benzenethiolate;bis(2-(1,3-benzothiazol-3-ium-2-yl)-4,6-dimethylphenolate);2-(1,3-benzothiazol-2-yl)-4-(9,9-dimethylfluoren-2-yl)benzenethiolate;2-(1,3-benzothiazol-2-yl)-4-(9,9-dimethylfluoren-2-yl)phenol;zinc
SMILESCC1(C)c2ccccc2-c2ccc(-c3ccc(O)c(-c4nc5ccccc5s4)c3)cc21.CC1(C)c2ccccc2-c2ccc(-c3ccc([S-])c(-c4nc5ccccc5s4)c3)cc21.Cc1cc(C)c([O-])c(-c2[nH+]c3ccccc3s2)c1.Cc1cc(C)c([O-])c(-c2[nH+]c3ccccc3s2)c1.[Be+2].[Be+2].[S-]c1cccc2ccc3ccc[nH+]c3c12.[S-]c1ccccc1-c1[nH+]c2ccccc2s1.[Zn]
InChIInChI=1S/C28H21NOS.C28H21NS2.2C15H13NOS.C13H9NS2.C13H9NS.2Be.Zn/c2*1-28(2)22-8-4-3-7-19(22)20-13-11-18(16-23(20)28)17-12-14-25(30)21(15-17)27-29-24-9-5-6-10-26(24)31-27;2*1-9-7-10(2)14(17)11(8-9)15-16-12-5-3-4-6-13(12)18-15;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*3-16,30H,1-2H3;2*3-8,17H,1-2H3;1-8,15H;1-8,15H;;;/q;;;;;;2*+2;/p-1
InChIKeyDWBFTRLVJWUBLD-UHFFFAOYSA-M
XLogP26.87
TPSA148.69 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms132
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001902.90
LogP ≤ 526.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

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'}

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Frequently Asked Questions

What is the IUPAC name of diberyllium;benzo[h]quinolin-1-ium-10-thiolate;2-(1,3-benzothiazol-3-ium-2-yl)benzenethiolate;bis(2-(1,3-benzothiazol-3-ium-2-yl)-4,6-dimethylphenolate);2-(1,3-benzothiazol-2-yl)-4-(9,9-dimethylfluoren-2-yl)benzenethiolate;2-(1,3-benzothiazol-2-yl)-4-(9,9-dimethylfluoren-2-yl)phenol;zinc?
The IUPAC name of diberyllium;benzo[h]quinolin-1-ium-10-thiolate;2-(1,3-benzothiazol-3-ium-2-yl)benzenethiolate;bis(2-(1,3-benzothiazol-3-ium-2-yl)-4,6-dimethylphenolate);2-(1,3-benzothiazol-2-yl)-4-(9,9-dimethylfluoren-2-yl)benzenethiolate;2-(1,3-benzothiazol-2-yl)-4-(9,9-dimethylfluoren-2-yl)phenol;zinc (CID 160986180) is diberyllium;benzo[h]quinolin-1-ium-10-thiolate;2-(1,3-benzothiazol-3-ium-2-yl)benzenethiolate;bis(2-(1,3-benzothiazol-3-ium-2-yl)-4,6-dimethylphenolate);2-(1,3-benzothiazol-2-yl)-4-(9,9-dimethylfluoren-2-yl)benzenethiolate;2-(1,3-benzothiazol-2-yl)-4-(9,9-dimethylfluoren-2-yl)phenol;zinc.
What is the SMILES notation for diberyllium;benzo[h]quinolin-1-ium-10-thiolate;2-(1,3-benzothiazol-3-ium-2-yl)benzenethiolate;bis(2-(1,3-benzothiazol-3-ium-2-yl)-4,6-dimethylphenolate);2-(1,3-benzothiazol-2-yl)-4-(9,9-dimethylfluoren-2-yl)benzenethiolate;2-(1,3-benzothiazol-2-yl)-4-(9,9-dimethylfluoren-2-yl)phenol;zinc?
The canonical SMILES for diberyllium;benzo[h]quinolin-1-ium-10-thiolate;2-(1,3-benzothiazol-3-ium-2-yl)benzenethiolate;bis(2-(1,3-benzothiazol-3-ium-2-yl)-4,6-dimethylphenolate);2-(1,3-benzothiazol-2-yl)-4-(9,9-dimethylfluoren-2-yl)benzenethiolate;2-(1,3-benzothiazol-2-yl)-4-(9,9-dimethylfluoren-2-yl)phenol;zinc is CC1(C)c2ccccc2-c2ccc(-c3ccc(O)c(-c4nc5ccccc5s4)c3)cc21.CC1(C)c2ccccc2-c2ccc(-c3ccc([S-])c(-c4nc5ccccc5s4)c3)cc21.Cc1cc(C)c([O-])c(-c2[nH+]c3ccccc3s2)c1.Cc1cc(C)c([O-])c(-c2[nH+]c3ccccc3s2)c1.[Be+2].[Be+2].[S-]c1cccc2ccc3ccc[nH+]c3c12.[S-]c1ccccc1-c1[nH+]c2ccccc2s1.[Zn].
What is the InChIKey of diberyllium;benzo[h]quinolin-1-ium-10-thiolate;2-(1,3-benzothiazol-3-ium-2-yl)benzenethiolate;bis(2-(1,3-benzothiazol-3-ium-2-yl)-4,6-dimethylphenolate);2-(1,3-benzothiazol-2-yl)-4-(9,9-dimethylfluoren-2-yl)benzenethiolate;2-(1,3-benzothiazol-2-yl)-4-(9,9-dimethylfluoren-2-yl)phenol;zinc?
The InChIKey is DWBFTRLVJWUBLD-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H21NOS.C28H21NS2.2C15H13NOS.C13H9NS2.C13H9NS.2Be.Zn/c2*1-28(2)22-8-4-3-7-19(22)20-13-11-18(16-23(20)28)17-12-14-25(30)21(15-17)27-29-24-9-5-6-10-26(24)31-27;2*1-9-7-10(2)14(17)11(8-9)15-16-12-5-3-4-6-13(12)18-15;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*3-16,30H,1-2H3;2*3-8,17H,1-2H3;1-8,15H;1-8,15H;;;/q;;;;;;2*+2;/p-1.
What are the key properties of diberyllium;benzo[h]quinolin-1-ium-10-thiolate;2-(1,3-benzothiazol-3-ium-2-yl)benzenethiolate;bis(2-(1,3-benzothiazol-3-ium-2-yl)-4,6-dimethylphenolate);2-(1,3-benzothiazol-2-yl)-4-(9,9-dimethylfluoren-2-yl)benzenethiolate;2-(1,3-benzothiazol-2-yl)-4-(9,9-dimethylfluoren-2-yl)phenol;zinc?
diberyllium;benzo[h]quinolin-1-ium-10-thiolate;2-(1,3-benzothiazol-3-ium-2-yl)benzenethiolate;bis(2-(1,3-benzothiazol-3-ium-2-yl)-4,6-dimethylphenolate);2-(1,3-benzothiazol-2-yl)-4-(9,9-dimethylfluoren-2-yl)benzenethiolate;2-(1,3-benzothiazol-2-yl)-4-(9,9-dimethylfluoren-2-yl)phenol;zinc has a molecular weight of 1902.90 g/mol, XLogP of 26.87, 7 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for diberyllium;benzo[h]quinolin-1-ium-10-thiolate;2-(1,3-benzothiazol-3-ium-2-yl)benzenethiolate;bis(2-(1,3-benzothiazol-3-ium-2-yl)-4,6-dimethylphenolate);2-(1,3-benzothiazol-2-yl)-4-(9,9-dimethylfluoren-2-yl)benzenethiolate;2-(1,3-benzothiazol-2-yl)-4-(9,9-dimethylfluoren-2-yl)phenol;zinc is sourced from PubChem (CID 160986180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).