Sumanene , CAS No.151253-59-7

CAS: 151253-59-7 Cat. No.: S404118 Molecular Weight: 264.3 PubChem CID: 11173107

Synonyms

heptacyclo[12.6.1.04,19.06,18.09,17.011,16.015,20]henicosa-1(20),2,4(19),6(18),7,9(17),11(16),12,14-nonaene | DTXSID20894120 | sumanene | 1H-Tricyclopenta(def,jkl,pqr)triphenylene, 4,7-dihydro- | Heptacyclo(12.6.1.04,19.06,18.09,17.011,16.015,20)henicosa-

Storage

Room temperature

Specifications

Synonyms

heptacyclo[12.6.1.04, 19.06, 18.09, 17.011, 16.015, 20]henicosa-1(20), 2, 4(19), 6(18), 7, 9(17), 11(16), 12, 14-nonaene | DTXSID20894120 | sumanene | 1H-Tricyclopenta(def, jkl, pqr)triphenylene, 4, 7-dihydro- | Heptacyclo(12.6.1.04, 19.06, 18.09, 17.011, 16.015, 20)henicosa-

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1C2=C3C4=C(CC5=C4C6=C(CC7=C6C3=C1C=C7)C=C5)C=C2
• IUPAC Name: heptacyclo[12.6.1.04,19.06,18.09,17.011,16.015,20]henicosa-1(20),2,4(19),6(18),7,9(17),11(16),12,14-nonaene
• InChIKey: WOYKPMSXBVTRKZ-UHFFFAOYSA-N
• INCHI: 1S/C21H12/c1-2-11-8-13-5-6-15-9-14-4-3-12-7-10(1)16-17(11)19(13)21(15)20(14)18(12)16/h1-6H,7-9H2
• Isomeric SMILES: C1C2=C3C4=C(CC5=C4C6=C(CC7=C6C3=C1C=C7)C=C5)C=C2
• PubChem CID: 11173107
• Molecular Weight: 264.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenanthrenes and derivatives
      • Subclass Triphenylenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenanthrenes and derivatives
• Subclass: Triphenylenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Triphenylenes
• Alternative Parents: Naphthalenes Aromatic hydrocarbons Polycyclic hydrocarbons Unsaturated hydrocarbons
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Triphenylene - Naphthalene - Aromatic hydrocarbon - Polycyclic hydrocarbon - Unsaturated hydrocarbon - Hydrocarbon - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as triphenylenes. These are compounds containing a triphenylene moiety, which consists of four fused benzene rings forming a 9,10-benzo[l]phenanthrene.
• 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: 264.300 g/mol
• XLogP3: 4.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 264.094 Da
• Monoisotopic Mass: 264.094 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 381.000
• 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