Cyclopenta[d,e,f]phenanthrene - ≥97% , CAS No.203-64-5

CAS: 203-64-5 Cat. No.: C468921 Molecular Weight: 190.24 EC Number: 205-905-6

GRADE & PURITY ≥97%

Synonyms

4H-Cyclopenta[def]phenanthrene | Methylenephenanthrene | 4-H-CYCLOPENTA[D,E,F]PHENANTHRENE | DTXSID1024887 | InChI=1/C15H10/c1-3-10-7-8-11-4-2-6-13-9-12(5-1)14(10)15(11)13/h1-8H,9H | EINECS 205-905-6 | NCGC00091166-02 | MFCD00003804 | NCGC00258610-01 | UN

Storage

Room temperature

Overview

Description

Cyclopenta[d,e,f]phenanthrene (4,5-methylenephenanthrene) has been used as an indicator in the synthesis of homopolymers and block copolymers of styrene and dienes with variable 1,2-polydiene content.

Specifications

Synonyms

4H-Cyclopenta[def]phenanthrene | Methylenephenanthrene | 4-H-CYCLOPENTA[D, E, F]PHENANTHRENE | DTXSID1024887 | InChI=1/C15H10/c1-3-10-7-8-11-4-2-6-13-9-12(5-1)14(10)15(11)13/h1-8H, 9H | EINECS 205-905-6 | NCGC00091166-02 | MFCD00003804 | NCGC00258610-01 | UN

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1C2=CC=CC3=C2C4=C(C=CC=C41)C=C3
• IUPAC Name: tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene
• InChIKey: RKZDZWJDQTZDLD-UHFFFAOYSA-N
• INCHI: 1S/C15H10/c1-3-10-7-8-11-4-2-6-13-9-12(5-1)14(10)15(11)13/h1-8H,9H2
• Isomeric SMILES: C1C2=CC=CC3=C2C4=C(C=CC=C41)C=C3
• WGK Germany: 3
• RTECS: GY5280000
• Molecular Weight: 190.24
• Reaxy-Rn: 2043908
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2043908&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenanthrenes and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenanthrenes and derivatives
• Alternative Parents: Naphthalenes Aromatic hydrocarbons Polycyclic hydrocarbons Unsaturated hydrocarbons
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Phenanthrene - Naphthalene - Aromatic hydrocarbon - Polycyclic hydrocarbon - Unsaturated hydrocarbon - Hydrocarbon - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenanthrenes and derivatives. These are polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene.
• 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

Associated Targets(Human)

TSHR Tclin Thyroid stimulating hormone receptor (29986 Activities)

Discover Target: TSHR

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

KCNH2 Tclin HERG (29587 Activities)

Discover Target: KCNH2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Lymphoblastoid cell (5959 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)

Discover Target: APEX1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 190.240 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 190.078 Da
• Monoisotopic Mass: 190.078 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 231.000
• 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