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1，3，5-Tris(Phenylethynyl)Benzene - ≥97%, high purity , CAS No.118688-56-5

COA

Grade & Purity:

≥97%

Cas Number: 118688-56-5
Molecular Weight: 378.5
PubChem CID: 15439419

In stock

Item Number

T728408

Grouped product items
SKU	Size	Availability	Price	Qty
T728408-100mg	100mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$61.90
T728408-250mg	250mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$92.90

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Phenylpropanoids and polyketides
  - Class Diarylheptanoids
    - Subclass Linear diarylheptanoids

Kingdom	Organic compounds
Superclass	Phenylpropanoids and polyketides
Class	Diarylheptanoids
Subclass	Linear diarylheptanoids
Intermediate Tree Nodes	Not available
Direct Parent	Linear diarylheptanoids
Alternative Parents	Benzene and substituted derivatives Aromatic hydrocarbons Acetylenes
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Linear 1,7-diphenylheptane skeleton - Benzenoid - Monocyclic benzene moiety - Aromatic hydrocarbon - Unsaturated hydrocarbon - Acetylene - Hydrocarbon - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as linear diarylheptanoids. These are diarylheptanoids with an open heptane chain. The two aromatic rings are linked only by the heptane chain.
External Descriptors	Not available
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61. DOI: 10.1186/s13321-016-0174-y

Names and Identifiers

IUPAC Name	1,3,5-tris(2-phenylethynyl)benzene
INCHI	InChI=1S/C30H18/c1-4-10-25(11-5-1)16-19-28-22-29(20-17-26-12-6-2-7-13-26)24-30(23-28)21-18-27-14-8-3-9-15-27/h1-15,22-24H
InChIKey	YUOGUVUAZGQYFR-UHFFFAOYSA-N
Smiles	C1=CC=C(C=C1)C#CC2=CC(=CC(=C2)C#CC3=CC=CC=C3)C#CC4=CC=CC=C4
Isomeric SMILES	C1=CC=C(C=C1)C#CC2=CC(=CC(=C2)C#CC3=CC=CC=C3)C#CC4=CC=CC=C4
PubChem CID	15439419
Molecular Weight	378.5

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	378.500 g/mol
XLogP3	8.800
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	0
Rotatable Bond Count	6
Exact Mass	378.141 Da
Monoisotopic Mass	378.141 Da
Topological Polar Surface Area	0.000 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	611.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	0
Covalently-Bonded Unit Count	1

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