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906650-60-0 molecular structure
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1-(2-phenylethyl)-4-(2-phenylethynyl)benzene

ChemBase ID: 296598
Molecular Formular: C22H18
Molecular Mass: 282.37832
Monoisotopic Mass: 282.14085058
SMILES and InChIs

SMILES:
c1ccc(cc1)CCc1ccc(cc1)C#Cc1ccccc1
Canonical SMILES:
c1ccc(cc1)CCc1ccc(cc1)C#Cc1ccccc1
InChI:
InChI=1S/C22H18/c1-3-7-19(8-4-1)11-13-21-15-17-22(18-16-21)14-12-20-9-5-2-6-10-20/h1-10,15-18H,11,13H2
InChIKey:
GXNVEXGZHSEHNG-UHFFFAOYSA-N

Cite this record

CBID:296598 http://www.chembase.cn/molecule-296598.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2-phenylethyl)-4-(2-phenylethynyl)benzene
IUPAC Traditional name
1-(2-phenylethyl)-4-(2-phenylethynyl)benzene
Synonyms
4-Phenethyldiphenylacetylene
4-Phenylethynylbibenzyl
1-(2-Phenylethyl)-4-(phenylethynyl)benzene
1-(2-苯乙基)-4-(苯乙炔基)苯
CAS Number
906650-60-0
MDL Number
MFCD12407075
PubChem SID
180682129
PubChem CID
20724073

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 20724073 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 6.6306777  LogD (pH = 7.4) 6.6306777 
Log P 6.6306777  Molar Refractivity 88.2328 cm3
Polarizability 35.779934 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
104-106°C expand Show data source
TSCA Listed
expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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