DBP - ≥98% , CAS No.175606-05-0

CAS: 175606-05-0 Cat. No.: D432230 Formula: C₆₄H₃₆

GRADE & PURITY ≥98%

Synonyms

cd :1 inverted exclamation mark ,2 inverted exclamation mark ,3 inverted exclamation mark -lm]perylene | Dibenzo{[f,f']-4,4',7,7'-tetraphenyl}diindeno[1,2,3-cd:1',2',3'-lm]perylene | 7,14,25,32-Tetraphenylundecacyclo[21.13.2.22,5.03,19.04,16.06,15.08,13.0

Storage

Room temperature,Desiccated

Shipped In

Normal

Specifications

Synonyms

cd :1 inverted exclamation mark ,2 inverted exclamation mark ,3 inverted exclamation mark -lm]perylene | Dibenzo{[f,f']-4,4',7,7'-tetraphenyl}diindeno[1,2,3-cd:1',2',3'-lm]perylene | 7,14,25,32-Tetraphenylundecacyclo[21.13.2.22,5.03,19.04,16.06,15.08,13.0

Specifications & Purity

≥98%

Storage

Room temperature,Desiccated

Shipped In

Normal

Purity

≥98%

Names and Identifiers

Canonical Smiles

C1=CC=C(C=C1)C2=C3C=CC=CC3=C(C4=C5C=CC6=C7C=CC8=C9C(=C1C=CC=CC1=C(C9=C1C8=C7C(=C3C6=C5C(=C24)C=C3)C=C1)C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1

IUPAC Name

7,14,25,32-tetraphenylundecacyclo[21.13.2.22,5.03,19.04,16.06,15.08,13.020,37.024,33.026,31.034,38]tetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-icosaene

InChIKey

WPPDXAHGCGPUPK-UHFFFAOYSA-N

INCHI

1S/C64H36/c1-5-17-37(18-6-1)53-41-25-13-14-26-42(41)54(38-19-7-2-8-20-38)62-50-34-30-46-48-32-36-52-60-51(35-31-47(58(48)60)45-29-33-49(61(53)62)59(50)57(45)46)63-55(39-21-9-3-10-22-39)43-27-15-16-28-44(43)56(64(52)63)40-23-11-4-12-24-40/h1-36H

Isomeric SMILES

C1=CC=C(C=C1)C2=C3C=CC=CC3=C(C4=C5C=CC6=C7C=CC8=C9C(=C1C=CC=CC1=C(C9=C1C8=C7C(=C3C6=C5C(=C24)C=C3)C=C1)C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1

Reaxy-Rn

7512771

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7512771&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: Linear diarylheptanoids Phenanthrenes and derivatives Anthracenes Benzene and substituted derivatives Aromatic hydrocarbons Polycyclic hydrocarbons Unsaturated hydrocarbons
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Linear 1,7-diphenylheptane skeleton - Arylnaphthalene lignan skeleton - Phenanthrene - 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: 805.000 g/mol
• XLogP3: 8.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 4
• Exact Mass: 804.282 Da
• Monoisotopic Mass: 804.282 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 64
• Formal Charge: 0
• Complexity: 2580.000
• 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