N,N'-Bis(4-methoxy-2-methylphenyl)-N,N'-diphenylbenzidine (purified by sublimation) - ≥98% , CAS No.169685-34-1

CAS: 169685-34-1 Cat. No.: N159564 Molecular Weight: 576.74

GRADE & PURITY ≥98%

Synonyms

AS-82575 | T70407 | N,N'-Bis(2-methyl-4-methoxyphenyl)-N,N'-diphenylbenzidine | B5140 | N,N'-Bis(4-methoxy-2-methylphenyl)-N,N'-diphenylbenzidine (purified by sublimation) | SCHEMBL2734807 | N4,N4'-BIS(4-METHOXY-2-METHYLPHENYL)-N4,N4'-DIPHENYL-[1,1'-BIPHE

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

AS-82575 | T70407 | N, N'-Bis(2-methyl-4-methoxyphenyl)-N, N'-diphenylbenzidine | B5140 | N, N'-Bis(4-methoxy-2-methylphenyl)-N, N'-diphenylbenzidine (purified by sublimation) | SCHEMBL2734807 | N4, N4'-BIS(4-METHOXY-2-METHYLPHENYL)-N4, N4'-DIPHENYL-[1, 1'-BIPHE

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC1=C(C=CC(=C1)OC)N(C2=CC=CC=C2)C3=CC=C(C=C3)C4=CC=C(C=C4)N(C5=CC=CC=C5)C6=C(C=C(C=C6)OC)C
• IUPAC Name: 4-methoxy-N-[4-[4-(N-(4-methoxy-2-methylphenyl)anilino)phenyl]phenyl]-2-methyl-N-phenylaniline
• InChIKey: HACXFZALVVMGPO-UHFFFAOYSA-N
• INCHI: 1S/C40H36N2O2/c1-29-27-37(43-3)23-25-39(29)41(33-11-7-5-8-12-33)35-19-15-31(16-20-35)32-17-21-36(22-18-32)42(34-13-9-6-10-14-34)40-26-24-38(44-4)28-30(40)2/h5-28H,1-4H3
• Isomeric SMILES: CC1=C(C=CC(=C1)OC)N(C2=CC=CC=C2)C3=CC=C(C=C3)C4=CC=C(C=C4)N(C5=CC=CC=C5)C6=C(C=C(C=C6)OC)C
• Molecular Weight: 576.74
• Reaxy-Rn: 20084608
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=20084608&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Amines
        • Level5 Tertiary amines
          • Level6 Triarylamines

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Amines
• Intermediate Tree Nodes: Tertiary amines
• Direct Parent: Triarylamines
• Alternative Parents: Biphenyls and derivatives Methoxyanilines Aminophenyl ethers Phenoxy compounds Methoxybenzenes Anisoles Aminotoluenes Alkyl aryl ethers Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Tertiary aromatic amine - Biphenyl - Aminophenyl ether - Methoxyaniline - Anisole - Methoxybenzene - Aminotoluene - Aniline or substituted anilines - Phenol ether - Phenoxy compound - Alkyl aryl ether - Toluene - Monocyclic benzene moiety - Benzenoid - Ether - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as triarylamines. These are organic compounds containing a trialkylamine group, characterized by exactly three aryl groups bonded to the amino nitrogen.
• 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

• Melt Point(°C): 160 °C
• Molecular Weight: 576.700 g/mol
• XLogP3: 10.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 9
• Exact Mass: 576.278 Da
• Monoisotopic Mass: 576.278 Da
• Topological Polar Surface Area: 24.900 Ų
• Heavy Atom Count: 44
• Formal Charge: 0
• Complexity: 755.000
• 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