2,9-Dimethyl-4,7-diphenyl-1,10-phenanthroline(BCP) - PrimorTrace™, sublimed grade, ≥99.99% metals basis , CAS No.4733-39-5

CAS: 4733-39-5 Cat. No.: B110336 Formula: C₂₆H₂₀N₂ Molecular Weight: 360.45 Beilstein Registry Number: 306714 EC Number: 225-240-5

GRADE & PURITY PrimorTrace™, Sublimed grade, ≥99.99% metals basis

Synonyms

1,10-Phenanthroline, 2,9-dimethyl-4,7-diphenyl- | AKOS005145736 | AM62655 | FT-0622591 | BATHOCUPROINE [MI] | 8-HYDROXY-QUINOLINE-2-CARBOXYLICACIDMETHYLESTER | MFCD00004972 | 4, 7-Diphenyl-2, 9-dimethyl-1, 10-phenanthroline | B2694 | Bathocuproin | 9THP2V

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

1,10-Phenanthroline, 2,9-dimethyl-4,7-diphenyl- | AKOS005145736 | AM62655 | FT-0622591 | BATHOCUPROINE [MI] | 8-HYDROXY-QUINOLINE-2-CARBOXYLICACIDMETHYLESTER | MFCD00004972 | 4, 7-Diphenyl-2, 9-dimethyl-1, 10-phenanthroline | B2694 | Bathocuproin | 9THP2V

Specifications & Purity

PrimorTrace™, sublimed grade, ≥99.99% metals basis

Storage

Argon charged,Room temperature

Shipped In

Normal

Grade

PrimorTrace™, Sublimed grade

Purity

≥99.99% metals basis

Names and Identifiers

• Pubchem Sid: 508814493
• Canonical Smiles: CC1=CC(=C2C=CC3=C(C=C(N=C3C2=N1)C)C4=CC=CC=C4)C5=CC=CC=C5
• IUPAC Name: 2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline
• InChIKey: STTGYIUESPWXOW-UHFFFAOYSA-N
• INCHI: 1S/C26H20N2/c1-17-15-23(19-9-5-3-6-10-19)21-13-14-22-24(20-11-7-4-8-12-20)16-18(2)28-26(22)25(21)27-17/h3-16H,1-2H3
• Isomeric SMILES: CC1=CC(=C2C=CC3=C(C=C(N=C3C2=N1)C)C4=CC=CC=C4)C5=CC=CC=C5
• WGK Germany: 3
• Molecular Weight: 360.45
• Beilstein: 306714
• Reaxy-Rn: 306714
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=306714&ln=

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: Phenanthrolines Phenylpyridines Methylpyridines Benzene and substituted derivatives Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylquinoline - 1,10-phenanthroline - 4-phenylpyridine - Methylpyridine - Benzenoid - Pyridine - Monocyclic benzene moiety - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen 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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in methanol (36mg/100ml), ethanol, 2-propanol, bezene, and acetone. Partly miscible in water.
• Melt Point(°C): 277-285°C
• Molecular Weight: 360.400 g/mol
• XLogP3: 6.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 360.163 Da
• Monoisotopic Mass: 360.163 Da
• Topological Polar Surface Area: 25.800 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 461.000
• 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