Indeno[1,2,3-cd]pyrene - analytical standard, Moligand™ , CAS No.193-39-5

CAS: 193-39-5 Cat. No.: I196305 Molecular Weight: 276.33 EC Number: 205-893-2

GRADE & PURITY Analytical standard, Moligand™

Synonyms

1,10-(1,2-Phenylene)pyrene | 1,10-(o-Phenylene)pyrene

Storage

Store at 2-8°C,Protected from light

Shipped In

Wet ice

Specifications

Synonyms

1, 10-(1, 2-Phenylene)pyrene | 1, 10-(o-Phenylene)pyrene

Specifications & Purity

analytical standard, Moligand™

Storage

Store at 2-8°C, Protected from light

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Analytical standard, Moligand™

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)C3=C4C2=CC5=CC=CC6=C5C4=C(C=C6)C=C3
• IUPAC Name: hexacyclo[16.3.1.02,7.08,21.011,20.014,19]docosa-1(22),2,4,6,8(21),9,11(20),12,14(19),15,17-undecaene
• InChIKey: SXQBHARYMNFBPS-UHFFFAOYSA-N
• INCHI: 1S/C22H12/c1-2-7-17-16(6-1)18-11-10-14-9-8-13-4-3-5-15-12-19(17)22(18)21(14)20(13)15/h1-12H
• Isomeric SMILES: C1=CC=C2C(=C1)C3=C4C2=CC5=CC=CC6=C5C4=C(C=C6)C=C3
• UN Number: 3077
• Packing Group: III
• Molecular Weight: 276.33
• Reaxy-Rn: 1879312
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1879312&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Pyrenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Pyrenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrenes
• Alternative Parents: Phenanthrenes and derivatives Naphthalenes Aromatic hydrocarbons Polycyclic hydrocarbons Unsaturated hydrocarbons
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Pyrene - Phenanthrene - Naphthalene - Aromatic hydrocarbon - Polycyclic hydrocarbon - Unsaturated hydrocarbon - Hydrocarbon - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrenes. These are compounds containing a pyrene moiety, which consists four fused benzene rings, resulting in a flat aromatic system.
• External Descriptors: pyrenes

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

• Sensitivity: Light sensitive.
• Melt Point(°C): 162.5～164℃
• Molecular Weight: 276.300 g/mol
• XLogP3: 7.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 276.094 Da
• Monoisotopic Mass: 276.094 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 453.000
• 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

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