4-(Biphenyl-4-yl)-6-(4-bromophenyl)-2-phenylpyrimidine - ≥98%(HPLC) , CAS No.1421599-34-9

CAS: 1421599-34-9 Cat. No.: B152548 Molecular Weight: 463.38 EC Number: 810-978-8

GRADE & PURITY ≥98%(HPLC)

Synonyms

SCHEMBL15502076 | 4-(4-bromophenyl)-2-phenyl-6-(4-phenylphenyl)pyrimidine | C28H19BrN2 | AMY19634 | DS-9924 | 4-{[1,1'-BIPHENYL]-4-YL}-6-(4-BROMOPHENYL)-2-PHENYLPYRIMIDINE | B4953 | 4-(Biphenyl-4-yl)-6-(4-bromophenyl)-2-phenylpyrimidine | 4-([1,1'-Bipheny

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

SCHEMBL15502076 | 4-(4-bromophenyl)-2-phenyl-6-(4-phenylphenyl)pyrimidine | C28H19BrN2 | AMY19634 | DS-9924 | 4-{[1, 1'-BIPHENYL]-4-YL}-6-(4-BROMOPHENYL)-2-PHENYLPYRIMIDINE | B4953 | 4-(Biphenyl-4-yl)-6-(4-bromophenyl)-2-phenylpyrimidine | 4-([1, 1'-Bipheny

Specifications & Purity

≥98%(HPLC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(HPLC)

Names and Identifiers

• Pubchem Sid: 504772557
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504772557
• Canonical Smiles: C1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC(=NC(=N3)C4=CC=CC=C4)C5=CC=C(C=C5)Br
• IUPAC Name: 4-(4-bromophenyl)-2-phenyl-6-(4-phenylphenyl)pyrimidine
• InChIKey: VSCGHXGRCSQGIE-UHFFFAOYSA-N
• INCHI: 1S/C28H19BrN2/c29-25-17-15-23(16-18-25)27-19-26(30-28(31-27)24-9-5-2-6-10-24)22-13-11-21(12-14-22)20-7-3-1-4-8-20/h1-19H
• Isomeric SMILES: C1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC(=NC(=N3)C4=CC=CC=C4)C5=CC=C(C=C5)Br
• Molecular Weight: 463.38
• Reaxy-Rn: 30092406
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=30092406&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: Phenylpyrimidines Biphenyls and derivatives Bromobenzenes Aryl bromides Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Linear 1,7-diphenylheptane skeleton - Biphenyl - 4-phenylpyrimidine - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Pyrimidine - Benzenoid - Heteroaromatic compound - Azacycle - Organoheterocyclic compound - Organohalogen compound - Hydrocarbon derivative - Organobromide - Organonitrogen compound - Organic nitrogen compound - Aromatic heteromonocyclic 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): 191 °C
• Molecular Weight: 463.400 g/mol
• XLogP3: 7.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 462.073 Da
• Monoisotopic Mass: 462.073 Da
• Topological Polar Surface Area: 25.800 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 525.000
• 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