3TPYMB - sublimed grade , CAS No.929203-02-1

CAS: 929203-02-1 Cat. No.: T434587 分子式: C₄₂H₄₂BN₃ 分子量: 599.61 PubChem CID: 53426694

GRADE & PURITY Sublimed grade

Synonyms

Tris(2,4,6-trimethyl-3-(pyridin-3-yl)phenyl)borane, 3,3′,3′′-[Borylidynetris(2,4,6-trimethyl-3,1-phenylene)]tris[pyridine], Tri[3-(3-pyridyl)mesityl]borane

Storage

Room temperature

概要

General Description

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

Specifications

同義語

Tris(2,4,6-trimethyl-3-(pyridin-3-yl)phenyl)borane, 3,3′,3′′-[Borylidynetris(2,4,6-trimethyl-3,1-phenylene)]tris[pyridine], Tri[3-(3-pyridyl)mesityl]borane

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: B(C1=C(C(=C(C=C1C)C)C2=CN=CC=C2)C)(C3=C(C(=C(C=C3C)C)C4=CN=CC=C4)C)C5=C(C(=C(C=C5C)C)C6=CN=CC=C6)C
• IUPAC Name: tris(2,4,6-trimethyl-3-pyridin-3-ylphenyl)borane
• InChIKey: RFDGVZHLJCKEPT-UHFFFAOYSA-N
• INCHI: 1S/C42H42BN3/c1-25-19-28(4)40(31(7)37(25)34-13-10-16-44-22-34)43(41-29(5)20-26(2)38(32(41)8)35-14-11-17-45-23-35)42-30(6)21-27(3)39(33(42)9)36-15-12-18-46-24-36/h10-24H,1-9H3
• 異性体SMILES: B(C1=C(C(=C(C=C1C)C)C2=CN=CC=C2)C)(C3=C(C(=C(C=C3C)C)C4=CN=CC=C4)C)C5=C(C(=C(C=C5C)C)C6=CN=CC=C6)C
• PubChem CID: 53426694
• 分子量: 599.61

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Pyridines and derivatives
      • Subclass Phenylpyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Pyridines and derivatives
• Subclass: Phenylpyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyridines
• Alternative Parents: Benzene and substituted derivatives Heteroaromatic compounds Organic metalloid salts Azacyclic compounds Organonitrogen compounds Organometalloid compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 3-phenylpyridine - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Azacycle - Organic metalloid salt - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Organic metalloid moeity - Aromatic heteromonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond.
• 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: 599.600 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 599.347 Da
• Monoisotopic Mass: 599.347 Da
• Topological Polar Surface Area: 38.700 Ų
• Heavy Atom Count: 46
• Formal Charge: 0
• Complexity: 838.000
• 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

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