Basic information
- CAS
457914-36-2- Standard SMILES
CCCCC#Cc1ccccc1C#Cc1ccccc1C#N- InChIKey
GSYAUIGCFQOHTB-UHFFFAOYSA-N- Molecular formula
- C21H17N
- Average molar mass
- 283.4 g/mol
- Monoisotopic mass
- 283.13609955
Names & identifiers
- Preferred name
- Benzonitrile, 2-[[2-(1-hexynyl)phenyl]ethynyl]-
- IUPAC
- 2-[2-(2-hex-1-ynylphenyl)ethynyl]benzonitrile
Names & synonyms
Benzonitrile, 2-[[2-(1-hexynyl)phenyl]ethynyl]-457914-36-2SCHEMBL5100674DTXSID704527342-{[2-(Hex-1-yn-1-yl)phenyl]ethynyl}benzonitrile
Database identifiers
- CAS
457914-36-2- PubChem CID
- 11033366
- DTXSID
DTXSID70452734- Nikkaji
- J1.800.019I
Properties
Computed structural properties
- XLogP
- 5.9
- Topological polar surface area
- 23.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 5
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 522
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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