tetrakis(2-(1,3-benzothiazol-2-yl)phenol);tetrakis(2-(1,3-benzoxazol-2-yl)phenol);zinc

C104H72N8O12S4Zn4 — CID 160581752

IUPACtetrakis(2-(1,3-benzothiazol-2-yl)phenol);tetrakis(2-(1,3-benzoxazol-2-yl)phenol);zinc
SMILESOc1ccccc1-c1nc2ccccc2o1.Oc1ccccc1-c1nc2ccccc2o1.Oc1ccccc1-c1nc2ccccc2o1.Oc1ccccc1-c1nc2ccccc2o1.Oc1ccccc1-c1nc2ccccc2s1.Oc1ccccc1-c1nc2ccccc2s1.Oc1ccccc1-c1nc2ccccc2s1.Oc1ccccc1-c1nc2ccccc2s1.[Zn].[Zn].[Zn].[Zn]
InChIInChI=1S/4C13H9NO2.4C13H9NOS.4Zn/c8*15-11-7-3-1-5-9(11)13-14-10-6-2-4-8-12(10)16-13;;;;/h8*1-8,15H;;;;
InChIKeyALSHLDIHAQEVQF-UHFFFAOYSA-N
MW2015.59 g/mol
LogP27.47
Rot. Bonds8

About tetrakis(2-(1,3-benzothiazol-2-yl)phenol);tetrakis(2-(1,3-benzoxazol-2-yl)phenol);zinc

tetrakis(2-(1,3-benzothiazol-2-yl)phenol);tetrakis(2-(1,3-benzoxazol-2-yl)phenol);zinc (PubChem CID 160581752) has the molecular formula C104H72N8O12S4Zn4 and a molecular weight of 2015.59 g/mol. Its IUPAC name is tetrakis(2-(1,3-benzothiazol-2-yl)phenol);tetrakis(2-(1,3-benzoxazol-2-yl)phenol);zinc.

Molecular Properties

Compound Nametetrakis(2-(1,3-benzothiazol-2-yl)phenol);tetrakis(2-(1,3-benzoxazol-2-yl)phenol);zinc
PubChem CID160581752
Molecular FormulaC104H72N8O12S4Zn4
Molecular Weight2015.59 g/mol
Exact Mass2008.13
IUPAC Nametetrakis(2-(1,3-benzothiazol-2-yl)phenol);tetrakis(2-(1,3-benzoxazol-2-yl)phenol);zinc
SMILESOc1ccccc1-c1nc2ccccc2o1.Oc1ccccc1-c1nc2ccccc2o1.Oc1ccccc1-c1nc2ccccc2o1.Oc1ccccc1-c1nc2ccccc2o1.Oc1ccccc1-c1nc2ccccc2s1.Oc1ccccc1-c1nc2ccccc2s1.Oc1ccccc1-c1nc2ccccc2s1.Oc1ccccc1-c1nc2ccccc2s1.[Zn].[Zn].[Zn].[Zn]
InChIInChI=1S/4C13H9NO2.4C13H9NOS.4Zn/c8*15-11-7-3-1-5-9(11)13-14-10-6-2-4-8-12(10)16-13;;;;/h8*1-8,15H;;;;
InChIKeyALSHLDIHAQEVQF-UHFFFAOYSA-N
XLogP27.47
TPSA317.52 Ų
H-Bond Donors8
H-Bond Acceptors24
Rotatable Bonds8
Heavy Atoms132
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002015.59
LogP ≤ 527.47
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-benzothiazol-2-yl)-5-methylphenol;2-(1,3-benzothiazol-2-yl)phenol;2-(1,3-benzoxazol-2-yl)-5-methylphenol;3-(1,3-benzoxazol-2-yl)naphthalen-2-ol;2-(5-methyl-1,3-benzothiazol-2-yl)phenol;zinc
CID 157303406
bis(2-(1,3-benzoxazol-2-yl)phenol);ytterbium
CID 157356181
dizinc;2-(1,3-benzothiazol-2-yl)benzenethiolate;2-(1,3-benzothiazol-2-yl)phenol;bis(2-(1,3-benzoxazol-2-yl)benzenethiolate);bis(2-(1,3-thiazol-2-yl)benzenethiolate);zinc
CID 159816353
bis(2-(1,3-benzoxazol-2-yl)phenol);oxovanadium
CID 162253412
1H-azirine;2-(1,3-benzothiazol-2-yl)phenol
CID 174888047
2-[4-[3-(1,3-benzothiazol-2-yl)-5-[4-(1,3-benzothiazol-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole
CID 167017597
bis(3-(1,3-benzoxazol-2-yl)naphthalen-2-ol);zinc
CID 153426801
2-[5-[6-(1,3-benzothiazol-2-yl)-3-pyridinyl]-2-pyridinyl]-1,3-benzoxazole
CID 56943829
azane;2-(1,3-benzoxazol-2-yl)phenol;phenol;toluene
CID 160629799
2-(4H-1,3-benzoxazol-4-id-2-yl)phenol;zinc
CID 152729544
2-amino-6-(1,3-benzothiazol-2-yl)phenol
CID 135623123
2-[2-(2-dibenzothiophen-4-ylphenyl)phenyl]-1,3-benzoxazole
CID 67888381

Frequently Asked Questions

What is the IUPAC name of tetrakis(2-(1,3-benzothiazol-2-yl)phenol);tetrakis(2-(1,3-benzoxazol-2-yl)phenol);zinc?
The IUPAC name of tetrakis(2-(1,3-benzothiazol-2-yl)phenol);tetrakis(2-(1,3-benzoxazol-2-yl)phenol);zinc (CID 160581752) is tetrakis(2-(1,3-benzothiazol-2-yl)phenol);tetrakis(2-(1,3-benzoxazol-2-yl)phenol);zinc.
What is the SMILES notation for tetrakis(2-(1,3-benzothiazol-2-yl)phenol);tetrakis(2-(1,3-benzoxazol-2-yl)phenol);zinc?
The canonical SMILES for tetrakis(2-(1,3-benzothiazol-2-yl)phenol);tetrakis(2-(1,3-benzoxazol-2-yl)phenol);zinc is Oc1ccccc1-c1nc2ccccc2o1.Oc1ccccc1-c1nc2ccccc2o1.Oc1ccccc1-c1nc2ccccc2o1.Oc1ccccc1-c1nc2ccccc2o1.Oc1ccccc1-c1nc2ccccc2s1.Oc1ccccc1-c1nc2ccccc2s1.Oc1ccccc1-c1nc2ccccc2s1.Oc1ccccc1-c1nc2ccccc2s1.[Zn].[Zn].[Zn].[Zn].
What is the InChIKey of tetrakis(2-(1,3-benzothiazol-2-yl)phenol);tetrakis(2-(1,3-benzoxazol-2-yl)phenol);zinc?
The InChIKey is ALSHLDIHAQEVQF-UHFFFAOYSA-N. The full InChI is InChI=1S/4C13H9NO2.4C13H9NOS.4Zn/c8*15-11-7-3-1-5-9(11)13-14-10-6-2-4-8-12(10)16-13;;;;/h8*1-8,15H;;;;.
What are the key properties of tetrakis(2-(1,3-benzothiazol-2-yl)phenol);tetrakis(2-(1,3-benzoxazol-2-yl)phenol);zinc?
tetrakis(2-(1,3-benzothiazol-2-yl)phenol);tetrakis(2-(1,3-benzoxazol-2-yl)phenol);zinc has a molecular weight of 2015.59 g/mol, XLogP of 27.47, 8 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(2-(1,3-benzothiazol-2-yl)phenol);tetrakis(2-(1,3-benzoxazol-2-yl)phenol);zinc is sourced from PubChem (CID 160581752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).