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 Molecular Weight: 666.72 EC Number: 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

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

Specifications & Purity

≥95%

Storage

Store at 2-8°C

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: 504771753
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504771753
• Canonical 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
• 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)
• Isomeric 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 Germany: 2
• Molecular Weight: 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
    • 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: 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
• 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

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
• Molecular Weight: 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