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82452-93-5 molecular structure
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nonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(49),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27,29,31(52),33,35,37(51),39(50),40,42,45,47-tetracosaen-49,50,51,52,53,54,55,56-octol

ChemBase ID: 152257
Molecular Formular: C56H48O8
Molecular Mass: 848.97552
Monoisotopic Mass: 848.3349185
SMILES and InChIs

SMILES:
c1cc2c(c(c1)Cc1cccc(c1O)Cc1cccc(c1O)Cc1cccc(c1O)Cc1cccc(c1O)Cc1cccc(c1O)Cc1cccc(c1O)Cc1cccc(c1O)C2)O
Canonical SMILES:
Oc1c2cccc1Cc1cccc(c1O)Cc1cccc(c1O)Cc1cccc(c1O)Cc1c(c(Cc3c(c(Cc4c(c(Cc5c(c(C2)ccc5)O)ccc4)O)ccc3)O)ccc1)O
InChI:
InChI=1S/C56H48O8/c57-49-33-9-1-10-34(49)26-36-12-3-14-38(51(36)59)28-40-16-5-18-42(53(40)61)30-44-20-7-22-46(55(44)63)32-48-24-8-23-47(56(48)64)31-45-21-6-19-43(54(45)62)29-41-17-4-15-39(52(41)60)27-37-13-2-11-35(25-33)50(37)58/h1-24,57-64H,25-32H2
InChIKey:
HDPRHRZFFPXZIL-UHFFFAOYSA-N

Cite this record

CBID:152257 http://www.chembase.cn/molecule-152257.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
nonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(49),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27,29,31(52),33,35,37(51),39(50),40,42,45,47-tetracosaen-49,50,51,52,53,54,55,56-octol
IUPAC Traditional name
nonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(49),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27,29,31(52),33,35,37(51),39(50),40,42,45,47-tetracosaen-49,50,51,52,53,54,55,56-octol
Synonyms
Calix[8]arene
杯[8]芳烃
冠8烯
CAS Number
82452-93-5
MDL Number
MFCD04973078
MFCD00143914
PubChem SID
24885878
162246402
PubChem CID
2724886

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2724886 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.395208  H Acceptors
H Donor LogD (pH = 5.5) 14.300338 
LogD (pH = 7.4) 13.898934  Log P 14.30583 
Molar Refractivity 253.7448 cm3 Polarizability 95.727646 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
>450°C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥90% (CH) expand Show data source
97% expand Show data source
Grade
technical expand Show data source
Empirical Formula (Hill Notation)
C56H48O8 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 69066 external link
Packaging
1 g in poly tube

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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