Tetrakis(4-carboxyphenyl)ethylene - ≥95% , CAS No.1351279-73-6

CAS: 1351279-73-6 Cat. No.: B299854 Molecular Weight: 508.48

GRADE & PURITY ≥95%

Synonyms

4,4',4'',4'''-(Ethene-1,1,2,2-tetrayl)tetrabenzoic acid | 1,1,2,2-Tetra(4-carboxylphenyl)ethylene | Tetrakis(4-carboxyphenyl)ethylene

Storage

Store at 2-8°C,Protected from light

Shipped In

Wet ice

Specifications

Synonyms

4, 4', 4'', 4'''-(Ethene-1, 1, 2, 2-tetrayl)tetrabenzoic acid | 1, 1, 2, 2-Tetra(4-carboxylphenyl)ethylene | Tetrakis(4-carboxyphenyl)ethylene

Specifications & Purity

≥95%

Storage

Store at 2-8°C, Protected from light

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 488202588
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488202588
• Canonical Smiles: C1=CC(=CC=C1C(=C(C2=CC=C(C=C2)C(=O)O)C3=CC=C(C=C3)C(=O)O)C4=CC=C(C=C4)C(=O)O)C(=O)O
• IUPAC Name: 4-[1,2,2-tris(4-carboxyphenyl)ethenyl]benzoic acid
• InChIKey: MPYOMTPWHUPLKU-UHFFFAOYSA-N
• INCHI: 1S/C30H20O8/c31-27(32)21-9-1-17(2-10-21)25(18-3-11-22(12-4-18)28(33)34)26(19-5-13-23(14-6-19)29(35)36)20-7-15-24(16-8-20)30(37)38/h1-16H,(H,31,32)(H,33,34)(H,35,36)(H,37,38)
• Isomeric SMILES: C1=CC(=CC=C1C(=C(C2=CC=C(C=C2)C(=O)O)C3=CC=C(C=C3)C(=O)O)C4=CC=C(C=C4)C(=O)O)C(=O)O
• Molecular Weight: 508.48
• Reaxy-Rn: 22131602
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=22131602&ln=

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: Stilbenes Diphenylmethanes Benzoic acids Benzoyl derivatives Carboxylic acids Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Bisabolane sesquiterpenoid - Sesquiterpenoid - Stilbene - Diphenylmethane - Benzoic acid or derivatives - Benzoic acid - Benzoyl - Monocyclic benzene moiety - Benzenoid - Carboxylic acid - Carboxylic acid derivative - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - 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

• Sensitivity: light sensitive
• Molecular Weight: 508.500 g/mol
• XLogP3: 6.100
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 8
• Exact Mass: 508.116 Da
• Monoisotopic Mass: 508.116 Da
• Topological Polar Surface Area: 149.000 Ų
• Heavy Atom Count: 38
• Formal Charge: 0
• Complexity: 761.000
• 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

References

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