9-(4-(Naphthalen-1-yl)phenyl)-10-(naphthalen-2-yl)anthracene - ≥95% , CAS No.667940-34-3

CAS: 667940-34-3 Cat. No.: P729908 Molecular Weight: 506.6 EC Number: 801-199-4 PubChem CID: 21022516

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC=C2C=C(C=CC2=C1)C3=C4C=CC=CC4=C(C5=CC=CC=C53)C6=CC=C(C=C6)C7=CC=CC8=CC=CC=C87
• IUPAC Name: 9-naphthalen-2-yl-10-(4-naphthalen-1-ylphenyl)anthracene
• InChIKey: RUQICFLRSLDXDP-UHFFFAOYSA-N
• INCHI: 1S/C40H26/c1-2-12-31-26-32(25-20-27(31)10-1)40-37-17-7-5-15-35(37)39(36-16-6-8-18-38(36)40)30-23-21-29(22-24-30)34-19-9-13-28-11-3-4-14-33(28)34/h1-26H
• Isomeric SMILES: C1=CC=C2C=C(C=CC2=C1)C3=C4C=CC=CC4=C(C5=CC=CC=C53)C6=CC=C(C=C6)C7=CC=CC8=CC=CC=C87
• PubChem CID: 21022516
• Molecular Weight: 506.6

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lignans, neolignans and related compounds
    • Class Arylnaphthalene lignans

• Kingdom: Organic compounds
• Superclass: Lignans, neolignans and related compounds
• Class: Arylnaphthalene lignans
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Arylnaphthalene lignans
• Alternative Parents: Anthracenes Benzene and substituted derivatives Aromatic hydrocarbons Polycyclic hydrocarbons Unsaturated hydrocarbons
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Arylnaphthalene lignan skeleton - Anthracene - Benzenoid - Monocyclic benzene moiety - Aromatic hydrocarbon - Polycyclic hydrocarbon - Unsaturated hydrocarbon - Hydrocarbon - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as arylnaphthalene lignans. These are lignans containing the arylnaphthalene skeleton, especially 9-(2H-1,3-benzodioxol-5-yl)-1H,3H-naphtho[2,3-c]furan-1-one or a derivative thereof. Arylnaphthalene lignans occur in nature and exhibit diverse biological activities.
• 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: 506.600 g/mol
• XLogP3: 11.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 3
• Exact Mass: 506.203 Da
• Monoisotopic Mass: 506.203 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 40
• Formal Charge: 0
• Complexity: 796.000
• 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