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

CAS: 925425-96-3 Cat. No.: B478486 分子式: C₃₇H₂₆N₆ 分子量: 554.64

グレード＆純度 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

概要

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

仕様

同義語

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

仕様と純度

sublimed grade

保管条件

Room temperature

等級

昇華プリント用グレード

名前と識別子

カノニカル・スマイル

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

異性体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

分子量

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
    • 分類 Diazines
      • Subclass Pyrimidines and pyrimidine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: 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
• 説明: 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

化学的性質と物理的性質

• 分子量: 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