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153295-62-6 molecular structure
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1-ethynyl-4-[2-(4-ethynylphenyl)ethynyl]benzene

ChemBase ID: 24854
Molecular Formular: C18H10
Molecular Mass: 226.272
Monoisotopic Mass: 226.07825032
SMILES and InChIs

SMILES:
C(#Cc1ccc(C#C)cc1)c1ccc(C#C)cc1
Canonical SMILES:
C#Cc1ccc(cc1)C#Cc1ccc(cc1)C#C
InChI:
InChI=1S/C18H10/c1-3-15-5-9-17(10-6-15)13-14-18-11-7-16(4-2)8-12-18/h1-2,5-12H
InChIKey:
TWIVNHSGJOJLJM-UHFFFAOYSA-N

Cite this record

CBID:24854 http://www.chembase.cn/molecule-24854.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-ethynyl-4-[2-(4-ethynylphenyl)ethynyl]benzene
IUPAC Traditional name
1-ethynyl-4-[2-(4-ethynylphenyl)ethynyl]benzene
Synonyms
1-Ethynyl-4-[(4-ethynylphenyl)ethynyl]benzene
Bis(4-ethynylphenyl)acetylene
CAS Number
153295-62-6
MDL Number
MFCD02269531
PubChem SID
160988161
PubChem CID
12160828

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 12160828 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.3959856  LogD (pH = 7.4) 4.3959856 
Log P 4.3959856  Molar Refractivity 64.2392 cm3
Polarizability 27.742737 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
186-190°C expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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