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97600-39-0 molecular structure
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ethyl 2-{[5,11,17,23-tetra-tert-butyl-26,27,28-tris(2-ethoxy-2-oxoethoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaen-25-yl]oxy}acetate

ChemBase ID: 148595
Molecular Formular: C60H80O12
Molecular Mass: 993.27
Monoisotopic Mass: 992.564978
SMILES and InChIs

SMILES:
CCOC(=O)COc1c2cc(cc1Cc1cc(cc(c1OCC(=O)OCC)Cc1cc(cc(c1OCC(=O)OCC)Cc1cc(cc(c1OCC(=O)OCC)C2)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C
Canonical SMILES:
CCOC(=O)COc1c2Cc3cc(cc(c3OCC(=O)OCC)Cc3cc(cc(Cc4c(c(Cc1cc(c2)C(C)(C)C)cc(c4)C(C)(C)C)OCC(=O)OCC)c3OCC(=O)OCC)C(C)(C)C)C(C)(C)C
InChI:
InChI=1S/C60H80O12/c1-17-65-49(61)33-69-53-37-21-39-27-46(58(8,9)10)29-41(54(39)70-34-50(62)66-18-2)23-43-31-48(60(14,15)16)32-44(56(43)72-36-52(64)68-20-4)24-42-30-47(59(11,12)13)28-40(55(42)71-35-51(63)67-19-3)22-38(53)26-45(25-37)57(5,6)7/h25-32H,17-24,33-36H2,1-16H3
InChIKey:
HZHADWCIBZZJNV-UHFFFAOYSA-N

Cite this record

CBID:148595 http://www.chembase.cn/molecule-148595.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2-{[5,11,17,23-tetra-tert-butyl-26,27,28-tris(2-ethoxy-2-oxoethoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaen-25-yl]oxy}acetate
IUPAC Traditional name
ethyl 2-{[5,11,17,23-tetra-tert-butyl-26,27,28-tris(2-ethoxy-2-oxoethoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaen-25-yl]oxy}acetate
Synonyms
4-tert-Butylcalix[4]arenetetraacetic acid tetraethyl ester
4-tert-Butylcalix[4]arene-tetraacetic acid tetraethyl ester
4-tert-Butylcalix[4]arene-tetraacetic acid tetraethyl ester
Sodium ionophore X
4-叔丁基杯[4]芳烃四乙酸四乙酯
4-叔丁基杯[4]芳烃-四乙酸四乙酯
4-叔丁基杯[4]芳烃-四乙酸四乙酯
钠离子载体 X
CAS Number
97600-39-0
MDL Number
MFCD00145373
Beilstein Number
3587002
PubChem SID
24851821
162242770
24886296
24866339
PubChem CID
2724889

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2724889 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 13.8394575  LogD (pH = 7.4) 13.8394575 
Log P 13.8394575  Molar Refractivity 281.8744 cm3
Polarizability 109.812035 Å3 Polar Surface Area 142.12 Å2
Rotatable Bonds 24  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
138-141 °C(lit.) expand Show data source
153-158 °C expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
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
Purity
≥97.0% (HPLC) expand Show data source
97% expand Show data source
Grade
purum expand Show data source
Selectophore™ expand Show data source
Quality
function tested expand Show data source
Empirical Formula (Hill Notation)
C60H80O12 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 420484 external link
Packaging
250 mg in glass bottle
Sigma Aldrich - 71747 external link
General description
Visit our Sensor Applications portal to learn more.
Other Notes
Ionophore employed in solid-state and polymeric membrane sodium-selective electrodes1,2
Legal Information
Selectophore is a trademark of Sigma-Aldrich GmbH
Sigma Aldrich - 19732 external link
Other Notes
Substituted calixarene with interesting cation-binding properties1,2; Synthesis of an ester with fluorescent response to complexation3

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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