1,3,5-tris(4′-carboxyl,1′-biphenyl-4-yl)benzene(TCBTB) - ≥95% , CAS No.911818-75-2

CAS: 911818-75-2 Cat. No.: B300970 Peso molecular: 666.72 Número EC: 690-606-7

GRADE & PURITY ≥95%

Synonyms

A903025 | DTXSID00732410 | TCBTB | SCHEMBL142861 | D84071 | 1,3,5-Tris(4 inverted exclamation marka-carboxy[1,1 inverted exclamation marka-biphenyl]-4-yl)benzene | BS-51909 | 1,3,5-tris[4'-carboxy(1,1'-biphenyl-4-yl)]benzene; | YSWG148 | BCP26102 | MFCD15

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Sinónimos

A903025 | DTXSID00732410 | TCBTB | SCHEMBL142861 | D84071 | 1, 3, 5-Tris(4 inverted exclamation marka-carboxy[1, 1 inverted exclamation marka-biphenyl]-4-yl)benzene | BS-51909 | 1, 3, 5-tris[4'-carboxy(1, 1'-biphenyl-4-yl)]benzene; | YSWG148 | BCP26102 | MFCD15

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥95%

Nombres e identificadores

• Pubchem Sid: 504771753
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504771753
• Sonrisas canónicas: C1=CC(=CC=C1C2=CC=C(C=C2)C(=O)O)C3=CC(=CC(=C3)C4=CC=C(C=C4)C5=CC=C(C=C5)C(=O)O)C6=CC=C(C=C6)C7=CC=C(C=C7)C(=O)O
• IUPAC Name: 4-[4-[3,5-bis[4-(4-carboxyphenyl)phenyl]phenyl]phenyl]benzoic acid
• InChIKey: PEQRGMPXYDIZSX-UHFFFAOYSA-N
• INCHI: 1S/C45H30O6/c46-43(47)37-19-13-31(14-20-37)28-1-7-34(8-2-28)40-25-41(35-9-3-29(4-10-35)32-15-21-38(22-16-32)44(48)49)27-42(26-40)36-11-5-30(6-12-36)33-17-23-39(24-18-33)45(50)51/h1-27H,(H,46,47)(H,48,49)(H,50,51)
• Isómeros SMILES: C1=CC(=CC=C1C2=CC=C(C=C2)C(=O)O)C3=CC(=CC(=C3)C4=CC=C(C=C4)C5=CC=C(C=C5)C(=O)O)C6=CC=C(C=C6)C7=CC=C(C=C7)C(=O)O
• WGK Alemania: 2
• Peso molecular: 666.72
• Reaxy-Rn: 17974191
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=17974191&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Clase Diarylheptanoids
      • Subclass Linear diarylheptanoids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Clase: Diarylheptanoids
• Subclass: Linear diarylheptanoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Linear diarylheptanoids
• Alternative Parents: P-terphenyls Biphenyls and derivatives Benzoic acids Benzoyl derivatives Carboxylic acids Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Linear 1,7-diphenylheptane skeleton - Terphenyl - Para-terphenyl - Biphenyl - Benzoic acid or derivatives - Benzoic acid - Benzoyl - Benzenoid - Monocyclic benzene moiety - Carboxylic acid - Carboxylic acid derivative - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Aromatic homomonocyclic compound
• Descripción: 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

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

• Punto de fusión (°C): > 300 °C
• Peso molecular: 666.700 g/mol
• XLogP3: 10.300
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 9
• Exact Mass: 666.204 Da
• Monoisotopic Mass: 666.204 Da
• Topological Polar Surface Area: 112.000 Ų
• Heavy Atom Count: 51
• Formal Charge: 0
• Complexity: 981.000
• 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