4-(Phenanthren-9-yl)-N-phenylaniline - ≥98% , CAS No.936916-08-4

CAS: 936916-08-4 Cat. No.: P943627 Molecular Weight: 345.4 PubChem CID: 58900819

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)NC2=CC=C(C=C2)C3=CC4=CC=CC=C4C5=CC=CC=C53
• IUPAC Name: 4-phenanthren-9-yl-N-phenylaniline
• InChIKey: UWZZQCHICHIGEA-UHFFFAOYSA-N
• INCHI: 1S/C26H19N/c1-2-9-21(10-3-1)27-22-16-14-19(15-17-22)26-18-20-8-4-5-11-23(20)24-12-6-7-13-25(24)26/h1-18,27H
• Isomeric SMILES: C1=CC=C(C=C1)NC2=CC=C(C=C2)C3=CC4=CC=CC=C4C5=CC=CC=C53
• PubChem CID: 58900819
• Molecular Weight: 345.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Naphthalenes
      • Subclass Phenylnaphthalenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Naphthalenes
• Subclass: Phenylnaphthalenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylnaphthalenes
• Alternative Parents: Phenanthrenes and derivatives Aniline and substituted anilines Primary aromatic amines Secondary amines Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Phenylnaphthalene - Phenanthrene - Aniline or substituted anilines - Primary aromatic amine - Monocyclic benzene moiety - Secondary amine - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Amine - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylnaphthalenes. These are compounds containing a phenylnaphthalene skeleton, which consists of a naphthalene bound to 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

Chemical and Physical Properties

• Molecular Weight: 345.400 g/mol
• XLogP3: 7.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 345.152 Da
• Monoisotopic Mass: 345.152 Da
• Topological Polar Surface Area: 12.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 459.000
• 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