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120097-53-2 molecular structure
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tetraethyl-7,8,9,10-tetrathia-3,5,12,14-tetraazatricyclo[9.3.0.02,6]tetradeca-1(11),2(6)-diene-4,13-dithione

ChemBase ID: 157004
Molecular Formular: C14H20N4S6
Molecular Mass: 436.7254
Monoisotopic Mass: 436.00122266
SMILES and InChIs

SMILES:
CCn1c2c(n(c1=S)CC)ssssc1c2n(c(=S)n1CC)CC
Canonical SMILES:
CCn1c(=S)n(c2c1c1c(ssss2)n(c(=S)n1CC)CC)CC
InChI:
InChI=1S/C14H20N4S6/c1-5-15-9-10-12(18(8-4)14(20)16(10)6-2)22-24-23-21-11(9)17(7-3)13(15)19/h5-8H2,1-4H3
InChIKey:
UCISCPCNYYIDSW-UHFFFAOYSA-N

Cite this record

CBID:157004 http://www.chembase.cn/molecule-157004.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tetraethyl-7,8,9,10-tetrathia-3,5,12,14-tetraazatricyclo[9.3.0.02,6]tetradeca-1(11),2(6)-diene-4,13-dithione
IUPAC Traditional name
tetraethyl-7,8,9,10-tetrathia-3,5,12,14-tetraazatricyclo[9.3.0.02,6]tetradeca-1(11),2(6)-diene-4,13-dithione
Synonyms
Et4todit
1,3,8,10-Tetraethyl-1,3,8,10-tetrahydro[1,2,3,4]tetrathiocino[5,6-d:7,8-d’]diimidazole-2,9-dithione
Samarium(III) Ionophore II
1,3,8,10-四乙基-1,3,8,10-四氢[1,2,3,4]四硫环[5,6-d:7,8-d']二咪唑-2,9-二硫酮
钐(III) 离子载体 II
CAS Number
120097-53-2
MDL Number
MFCD10567350
PubChem SID
162251141
PubChem CID
365480

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
15906 external link Add to cart Please log in.
Data Source Data ID
PubChem 365480 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.5175557  LogD (pH = 7.4) 5.5175557 
Log P 5.5175557  Molar Refractivity 139.9506 cm3
Polarizability 47.689194 Å3 Polar Surface Area 12.96 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)
C14H20N4S6 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 15906 external link
Application
Direct assay of Sm(III) in water 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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