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Phenylheptatriyne

PubChem CID: 77981

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Compound Synonyms Phenylheptatriyne, 1-Phenyl-1,3,5-heptatriyne, 1,3,5-Heptatriynyl-benzene, hepta-1,3,5-triynylbenzene, 1-Phenylhepta-1,3,5-triyne, 4300-27-0, Benzene, 1,3,5-heptatriynyl-, BL44U3V466, CHEBI:671, DTXSID00195622, 1,3,5-HEPTATRIYN-1-YLBENZENE, PHENYL-1,3,5-HEPTATRIYNE, 1-, BENZENE, 1,3,5-HEPTATRIYN-1-YL-, phenyl-1,3,5-heptatriyne, UNII-BL44U3V466, CHEMBL444776, DTXCID40118113, C08456, Q27105327
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 0.0
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCCCC1
Np Classifier Class Hydrocarbons
Deep Smiles CC#CC#CC#Ccccccc6
Heavy Atom Count 13.0
Classyfire Class Benzene and substituted derivatives
Scaffold Graph Node Level C1CCCCC1
Isotope Atom Count 0.0
Molecular Complexity 340.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name hepta-1,3,5-triynylbenzene
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Benzenoids
Xlogp 3.5
Gsk 4 400 Rule True
Molecular Formula C13H8
Scaffold Graph Node Bond Level c1ccccc1
Prediction Swissadme 0.0
Inchi Key ACKWHAMNCLDPRO-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.0769230769230769
Logs -4.968
Rotatable Bond Count 3.0
Logd 3.681
Synonyms 1-ph-hepta-1,3,5-triyne, 1-phenyl-hepta-1-3-5-triyne, 1-phenylhepta-1,3,5-triyne, phenylheptatriyne
Esol Class Moderately soluble
Functional Groups cC#CC#CC#CC
Compound Name Phenylheptatriyne
Prediction Hob Swissadme 0.0
Exact Mass 164.063
Formal Charge 0.0
Monoisotopic Mass 164.063
Hydrogen Bond Acceptor Count 0.0
Molecular Weight 164.2
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -4.292921861538462
Inchi InChI=1S/C13H8/c1-2-3-4-5-7-10-13-11-8-6-9-12-13/h6,8-9,11-12H,1H3
Smiles CC#CC#CC#CC1=CC=CC=C1
Nring 1.0
Np Classifier Biosynthetic Pathway Fatty acids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Fatty acyls