Summary

IMPPAT Phytochemical identifier: IMPHY006272

Phytochemical name: 5-Phenyl-1,3-pentadiyne

Synonymous chemical names:
2,4-pentadiynyl-benzene, 5-phenyl-1,3-pentadiyne

External chemical identifiers:
CID:587245, ChEBI:81290, ZINC:ZINC000056874751, SureChEMBL:SCHEMBL9626185

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Chemical structure information

SMILES:
C#CC#CCc1ccccc1

InChI:
InChI=1S/C11H8/c1-2-3-5-8-11-9-6-4-7-10-11/h1,4,6-7,9-10H,8H2

InChIKey:
ZZGANZXITREHOP-UHFFFAOYSA-N

DeepSMILES:
C#CC#CCcccccc6

Functional groups:
C#CC#CC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccccc1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

NP-Likeness score: 0.984

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Chemical structure download