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65338-98-9 molecular structure
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2,8,14,20-tetramethylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9,11,13(27),15,17,19(26),21,23-dodecaen-4,6,10,12,16,18,22,24-octol

ChemBase ID: 149901
Molecular Formular: C32H32O8
Molecular Mass: 544.59168
Monoisotopic Mass: 544.20971798
SMILES and InChIs

SMILES:
CC1c2cc(c(cc2O)O)C(c2cc(c(cc2O)O)C(c2cc(c(cc2O)O)C(c2cc1c(cc2O)O)C)C)C
Canonical SMILES:
CC1c2cc(c(cc2O)O)C(C)c2cc(c(cc2O)O)C(c2cc(C(c3cc1c(O)cc3O)C)c(O)cc2O)C
InChI:
InChI=1S/C32H32O8/c1-13-17-5-19(27(35)9-25(17)33)14(2)21-7-23(31(39)11-29(21)37)16(4)24-8-22(30(38)12-32(24)40)15(3)20-6-18(13)26(34)10-28(20)36/h5-16,33-40H,1-4H3
InChIKey:
WGDNYTQTRISCMM-UHFFFAOYSA-N

Cite this record

CBID:149901 http://www.chembase.cn/molecule-149901.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,8,14,20-tetramethylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9,11,13(27),15,17,19(26),21,23-dodecaen-4,6,10,12,16,18,22,24-octol
IUPAC Traditional name
2,8,14,20-tetramethylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9,11,13(27),15,17,19(26),21,23-dodecaen-4,6,10,12,16,18,22,24-octol
Synonyms
C-Methylcalix[4]resorcinarene
C-甲基杯[4]烃间苯二酚
CAS Number
65338-98-9
MDL Number
MFCD00192281
Beilstein Number
9110521
PubChem SID
24863402
162244063
PubChem CID
3952517

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
375764 external link Add to cart Please log in.
Data Source Data ID
PubChem 3952517 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.001464  H Acceptors
H Donor LogD (pH = 5.5) 7.086594 
LogD (pH = 7.4) 7.0759563  Log P 7.08673 
Molar Refractivity 152.9904 cm3 Polarizability 57.639553 Å3
Polar Surface Area 161.84 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
>300 °C(lit.) expand Show data source
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
Empirical Formula (Hill Notation)
C32H32O8 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 375764 external link
Packaging
1 g in glass bottle
Application
Reactant involved in:
• Synthesis of selective receptors for aqueous mercury(II) and complexation with copper(II) and silver(I)1
• Synthesis of nonchemically amplified molecular resists used as a dissolution promotor2
• Reactions with glycidyl Ph ether used for thermal curing of epoxy resin3
• Mannich reactions4
• Mediation of prenucleation and coalescence of cobalt nanoclusters5
• Atom transfer radical polymerization for synthesis of a star polymer6

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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