DBP - ≥98% , CAS No.175606-05-0

CAS: 175606-05-0 Cat. No.: D432230 分子式: C₆₄H₃₆

グレード＆純度 ≥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

仕様

同義語

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

仕様と純度

≥98%

保管条件

Room temperature,Desiccated

入荷

Normal

純度

≥98%

名前と識別子

カノニカル・スマイル

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

異性体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
    • 分類 Arylnaphthalene lignans

• Kingdom: Organic compounds
• Superclass: Lignans, neolignans and related compounds
• 分類: 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
• 説明: 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

化学的性質と物理的性質

• 分子量: 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