Summary

IMPPAT Phytochemical identifier: IMPHY005989

Phytochemical name: Phenylheptatriyne

Synonymous chemical names:
1-ph-hepta-1,3,5-triyne, 1-phenyl-hepta-1-3-5-triyne, 1-phenylhepta-1,3,5-triyne, phenylheptatriyne

External chemical identifiers:
CID:77981, ChEMBL:CHEMBL444776, ChEBI:671, SureChEMBL:SCHEMBL5318238

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Chemical structure information

SMILES:
CC#CC#CC#Cc1ccccc1

InChI:
InChI=1S/C13H8/c1-2-3-4-5-7-10-13-11-8-6-9-12-13/h6,8-9,11-12H,1H3

InChIKey:
ACKWHAMNCLDPRO-UHFFFAOYSA-N

DeepSMILES:
CC#CC#CC#Ccccccc6

Functional groups:
cC#CC#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 Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty acyls

NP Classifier Class: Hydrocarbons

NP-Likeness score: 0.905

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Chemical structure download