Tetrakis(4-ethynylphenyl)methane - ≥98% , CAS No.177991-01-4

CAS: 177991-01-4 Cat. No.: T162678 Molecular Weight: 416.52 EC Number: 967-674-4 PubChem CID: 12157742

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C#CC1=CC=C(C=C1)C(C2=CC=C(C=C2)C#C)(C3=CC=C(C=C3)C#C)C4=CC=C(C=C4)C#C
• IUPAC Name: 1-ethynyl-4-[tris(4-ethynylphenyl)methyl]benzene
• InChIKey: JGUCYLISNORQFW-UHFFFAOYSA-N
• INCHI: 1S/C33H20/c1-5-25-9-17-29(18-10-25)33(30-19-11-26(6-2)12-20-30,31-21-13-27(7-3)14-22-31)32-23-15-28(8-4)16-24-32/h1-4,9-24H
• Isomeric SMILES: C#CC1=CC=C(C=C1)C(C2=CC=C(C=C2)C#C)(C3=CC=C(C=C3)C#C)C4=CC=C(C=C4)C#C
• PubChem CID: 12157742
• Molecular Weight: 416.52
• Reaxy-Rn: 7650608

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Prenol lipids
      • Subclass Sesquiterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Prenol lipids
• Subclass: Sesquiterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Sesquiterpenoids
• Alternative Parents: Benzene and substituted derivatives Aromatic hydrocarbons Acetylides Acetylenes
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Bisabolane sesquiterpenoid - Sesquiterpenoid - Benzenoid - Monocyclic benzene moiety - Aromatic hydrocarbon - Acetylide - Unsaturated hydrocarbon - Acetylene - Hydrocarbon - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.
• External Descriptors: Not available

Data sources

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

Chemical and Physical Properties

• Melt Point(°C): 300°C(dec.)(lit.)
• Molecular Weight: 416.500 g/mol
• XLogP3: 8.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 8
• Exact Mass: 416.157 Da
• Monoisotopic Mass: 416.157 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 684.000
• 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