6-Bromo-2-(4-methoxyphenyl)-4-phenylquinoline , CAS No.71858-14-5

CAS: 71858-14-5 Cat. No.: B1229056 Molecular Weight: 390.3

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: COC1=CC=C(C=C1)C2=NC3=C(C=C(C=C3)Br)C(=C2)C4=CC=CC=C4
• IUPAC Name: 6-bromo-2-(4-methoxyphenyl)-4-phenylquinoline
• InChIKey: NMMBZKSNBPEJIC-UHFFFAOYSA-N
• INCHI: 1S/C22H16BrNO/c1-25-18-10-7-16(8-11-18)22-14-19(15-5-3-2-4-6-15)20-13-17(23)9-12-21(20)24-22/h2-14H,1H3
• Molecular Weight: 390.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Quinolines and derivatives
      • Subclass Phenylquinolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: Phenylquinolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylquinolines
• Alternative Parents: Phenylpyridines Haloquinolines Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers Aryl bromides Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylquinoline - 4-phenylpyridine - 2-phenylpyridine - Haloquinoline - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Alkyl aryl ether - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Benzenoid - Pyridine - Heteroaromatic compound - Ether - Azacycle - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylquinolines. These are heterocyclic compounds containing a quinoline moiety substituted with a phenyl group.
• 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

• Molecular Weight: 390.300 g/mol
• XLogP3: 6.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 389.042 Da
• Monoisotopic Mass: 389.042 Da
• Topological Polar Surface Area: 22.100 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 416.000
• 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