5,5'-(Anthracene-9,10-diyl)diisophthalic acid - ≥98% , CAS No.422269-95-2

CAS: 422269-95-2 Cat. No.: D300233 Molecular Weight: 506.45

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504772528
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504772528
• Canonical Smiles: C1=CC=C2C(=C1)C(=C3C=CC=CC3=C2C4=CC(=CC(=C4)C(=O)O)C(=O)O)C5=CC(=CC(=C5)C(=O)O)C(=O)O
• IUPAC Name: 5-[10-(3,5-dicarboxyphenyl)anthracen-9-yl]benzene-1,3-dicarboxylic acid
• InChIKey: NIFGWZVJZPTKRA-UHFFFAOYSA-N
• INCHI: 1S/C30H18O8/c31-27(32)17-9-15(10-18(13-17)28(33)34)25-21-5-1-2-6-22(21)26(24-8-4-3-7-23(24)25)16-11-19(29(35)36)14-20(12-16)30(37)38/h1-14H,(H,31,32)(H,33,34)(H,35,36)(H,37,38)
• Isomeric SMILES: C1=CC=C2C(=C1)C(=C3C=CC=CC3=C2C4=CC(=CC(=C4)C(=O)O)C(=O)O)C5=CC(=CC(=C5)C(=O)O)C(=O)O
• Molecular Weight: 506.45
• Reaxy-Rn: 15840951
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=15840951&ln=

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 M-phthalic acid and derivatives Benzoic acids Benzoyl derivatives Carboxylic acids Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Arylnaphthalene lignan skeleton - Anthracene - Meta_phthalic_acid - Benzoic acid - Benzoic acid or derivatives - Benzoyl - Benzenoid - Monocyclic benzene moiety - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - 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: 506.500 g/mol
• XLogP3: 5.800
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 6
• Exact Mass: 506.1 Da
• Monoisotopic Mass: 506.1 Da
• Topological Polar Surface Area: 149.000 Ų
• Heavy Atom Count: 38
• Formal Charge: 0
• Complexity: 789.000
• 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