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77384-56-6 molecular structure
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1-phenoxy-4-[2-(4-phenoxyphenyl)ethynyl]benzene

ChemBase ID: 76483
Molecular Formular: C26H18O2
Molecular Mass: 362.41992
Monoisotopic Mass: 362.13067982
SMILES and InChIs

SMILES:
O(c1ccc(cc1)C#Cc1ccc(cc1)Oc1ccccc1)c1ccccc1
Canonical SMILES:
c1ccc(cc1)Oc1ccc(cc1)C#Cc1ccc(cc1)Oc1ccccc1
InChI:
InChI=1S/C26H18O2/c1-3-7-23(8-4-1)27-25-17-13-21(14-18-25)11-12-22-15-19-26(20-16-22)28-24-9-5-2-6-10-24/h1-10,13-20H
InChIKey:
ZQKSNWIXFGRPEJ-UHFFFAOYSA-N

Cite this record

CBID:76483 http://www.chembase.cn/molecule-76483.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-phenoxy-4-[2-(4-phenoxyphenyl)ethynyl]benzene
IUPAC Traditional name
1-phenoxy-4-[2-(4-phenoxyphenyl)ethynyl]benzene
Synonyms
Bis(4-phenoxyphenyl)acetylene
CAS Number
77384-56-6
MDL Number
MFCD00350589
PubChem SID
162041387
PubChem CID
2179841

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 2179841 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 7.0948896  LogD (pH = 7.4) 7.0948896 
Log P 7.0948896  Molar Refractivity 106.3762 cm3
Polarizability 43.23397 Å3 Polar Surface Area 18.46 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Melting Point
167-169°C expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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