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358619-08-6 molecular structure
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potassium tris(3-tert-butyl-2-sulfanylidene-2,3-dihydro-1H-imidazol-1-yl)boranuide

ChemBase ID: 157229
Molecular Formular: C21H33BKN6S3
Molecular Mass: 515.63122
Monoisotopic Mass: 515.16589517
SMILES and InChIs

SMILES:
[B-](n1ccn(c1=S)C(C)(C)C)(n1ccn(c1=S)C(C)(C)C)n1ccn(c1=S)C(C)(C)C.[K+]
Canonical SMILES:
CC(n1ccn(c1=S)[B-](n1ccn(c1=S)C(C)(C)C)n1ccn(c1=S)C(C)(C)C)(C)C.[K+]
InChI:
InChI=1S/C21H34BN6S3.K/c1-19(2,3)23-10-13-26(16(23)29)22(27-14-11-24(17(27)30)20(4,5)6)28-15-12-25(18(28)31)21(7,8)9;/h10-15,22H,1-9H3;/q-1;+1
InChIKey:
ZYQDTWROYIMHBC-UHFFFAOYSA-N

Cite this record

CBID:157229 http://www.chembase.cn/molecule-157229.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
potassium tris(3-tert-butyl-2-sulfanylidene-2,3-dihydro-1H-imidazol-1-yl)boranuide
IUPAC Traditional name
potassium tris(3-tert-butyl-2-sulfanylideneimidazol-1-yl)boranuide
Synonyms
Potassium hydrotris(N-tert-butyl-2-thioimidazolyl)borate
[TmBut]K
Zinc ionophore IV
CAS Number
358619-08-6
MDL Number
MFCD17215421
PubChem SID
162251366
PubChem CID
71312430

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
74196 external link Add to cart Please log in.
Data Source Data ID
PubChem 71312430 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 9.152  LogD (pH = 7.4) 9.152 
Log P 9.152  Molar Refractivity 139.5134 cm3
Polarizability 56.021133 Å3 Polar Surface Area 19.44 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Grade
Selectophore™ expand Show data source
Quality
function tested expand Show data source
Empirical Formula (Hill Notation)
C21H34BKN6S3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 74196 external link
Application
Used for selective determination of Zn(II) in biological and environmental samples1.
General description
Visit our Sensor Applications portal to learn more.
Legal Information
Selectophore is a trademark of Sigma-Aldrich GmbH

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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