1,3,5-Tris(3,5'-carboxy[1,1'-biphenyl]-4- - ≥98% , CAS No.1126896-14-7

CAS: 1126896-14-7 Cat. No.: T1289356 Peso molecular: 798.7 PubChem CID: 68973539

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: C1=CC(=CC=C1C2=CC(=CC(=C2)C3=CC=C(C=C3)C4=CC(=CC(=C4)C(=O)O)C(=O)O)C5=CC=C(C=C5)C6=CC(=CC(=C6)C(=O)O)C(=O)O)C7=CC(=CC(=C7)C(=O)O)C(=O)O
• IUPAC Name: 5-[4-[3,5-bis[4-(3,5-dicarboxyphenyl)phenyl]phenyl]phenyl]benzene-1,3-dicarboxylic acid
• InChIKey: GRUCPCKDKJRCJX-UHFFFAOYSA-N
• INCHI: 1S/C48H30O12/c49-43(50)37-16-34(17-38(22-37)44(51)52)28-7-1-25(2-8-28)31-13-32(26-3-9-29(10-4-26)35-18-39(45(53)54)23-40(19-35)46(55)56)15-33(14-31)27-5-11-30(12-6-27)36-20-41(47(57)58)24-42(21-36)48(59)60/h1-24H,(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)
• Isómeros SMILES: C1=CC(=CC=C1C2=CC(=CC(=C2)C3=CC=C(C=C3)C4=CC(=CC(=C4)C(=O)O)C(=O)O)C5=CC=C(C=C5)C6=CC(=CC(=C6)C(=O)O)C(=O)O)C7=CC(=CC(=C7)C(=O)O)C(=O)O
• PubChem CID: 68973539
• Peso molecular: 798.7

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Clase Prenol lipids
      • Subclass Sesterterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Clase: Prenol lipids
• Subclass: Sesterterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Sesterterpenoids
• Alternative Parents: Hexacarboxylic acids and derivatives Linear diarylheptanoids P-terphenyls Benzoic acids Benzoyl derivatives Carboxylic acids Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Sesterterpenoid - Hexacarboxylic acid or derivatives - Linear 1,7-diphenylheptane skeleton - Terphenyl - Para-terphenyl - Benzoic acid - Benzoic acid or derivatives - Benzoyl - Benzenoid - Monocyclic benzene moiety - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five 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

Propiedades químicas y físicas

• Peso molecular: 798.700 g/mol
• XLogP3: 8.800
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 12
• Exact Mass: 798.174 Da
• Monoisotopic Mass: 798.174 Da
• Topological Polar Surface Area: 224.000 Ų
• Heavy Atom Count: 60
• Formal Charge: 0
• Complexity: 1290.000
• 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