B3PYMPM - sublimed grade , CAS No.925425-96-3

CAS: 925425-96-3 Cat. No.: B478486 Formule: C₃₇H₂₆N₆ Poids moléculaire: 554.64

QUALITÉ & PURETÉ Sublimed grade

Synonyms

4,6-Bis(3,5-di-3-pyridylphenyl)-2-methylpyrimidine, 4,6-Bis(3,5-di(pyridin-3-yl)phenyl)-2-methylpyrimidine, 4,6-Bis(3,5-di-3-pyridinylphenyl)-2-methylpyrimidine

Storage

Room temperature

Vue d’ensemble

Electron transport and hole blocking material in organic light emitting diodes (OLED).}

Spécifications

Synonymes

4,6-Bis(3,5-di-3-pyridylphenyl)-2-methylpyrimidine, 4,6-Bis(3,5-di(pyridin-3-yl)phenyl)-2-methylpyrimidine, 4,6-Bis(3,5-di-3-pyridinylphenyl)-2-methylpyrimidine

Spécifications et pureté

sublimed grade

Conditions de stockage de stockage

Room temperature

Grade

Qualité « sublimée »

Noms et identifiants

Sourires canoniques

CC1=NC(=CC(=N1)C2=CC(=CC(=C2)C3=CN=CC=C3)C4=CN=CC=C4)C5=CC(=CC(=C5)C6=CN=CC=C6)C7=CN=CC=C7

IUPAC Name

4,6-bis(3,5-dipyridin-3-ylphenyl)-2-methylpyrimidine

InChIKey

XIVCFIYEIZBYMX-UHFFFAOYSA-N

INCHI

1S/C37H26N6/c1-25-42-36(34-16-30(26-6-2-10-38-21-26)14-31(17-34)27-7-3-11-39-22-27)20-37(43-25)35-18-32(28-8-4-12-40-23-28)15-33(19-35)29-9-5-13-41-24-29/h2-24H,1H3

Isomères SMILES

CC1=NC(=CC(=N1)C2=CC(=CC(=C2)C3=CN=CC=C3)C4=CN=CC=C4)C5=CC(=CC(=C5)C6=CN=CC=C6)C7=CN=CC=C7

Poids moléculaire

554.64

Reaxy-Rn

22009094

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=22009094&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Diazines
      • Subclass Pyrimidines and pyrimidine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrimidines
• Alternative Parents: Phenylpyridines Benzene and substituted derivatives Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 4-phenylpyrimidine - 3-phenylpyridine - Benzenoid - Pyridine - Monocyclic benzene moiety - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyrimidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrimidine ring through a CC or CN bond. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
• 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

Propriétés chimiques et physiques

• Poids moléculaire: 554.600 g/mol
• XLogP3: 6.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 554.222 Da
• Monoisotopic Mass: 554.222 Da
• Topological Polar Surface Area: 77.300 Ų
• Heavy Atom Count: 43
• Formal Charge: 0
• Complexity: 735.000
• 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