Benzo[ghi]perylene - analytical standard , CAS No.191-24-2

CAS: 191-24-2 Cat. No.: B115103 Formula: C₂₂H₁₂ Peso molecolare: 276.33 Beilstein Registry Number: 1913029 Numero EC: 205-883-8

QUALITÀ & PUREZZA Analytical standard

Synonyms

hexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene|Benzo(g,h,i)perylene|hexacyclo[12.8.0.0^{2,11.0^{3,8.0^{4,21.0^{17,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene|1,12-Benzperylene|4-[2-Ttrans-4-propylcyclohexyl)ethyl]cyclohexanone|Benzo[ghi]perylene; 1,12-Benzoperylene; 1,12-Benzperylene; NSC 89275|Benzo-1,12-perylene|BENZO(GHI)PERYLENE|Benzo[g,h,i]perylene|1,12-Benzoperylene|Benzo[ghi]perylene|Benzo(ghi)pyrilene|BENZO(GHI)PERYLENE [HSDB]

Storage

Room temperature

Shipped In

Normal

Specifiche

Sinonimi

hexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene | Benzo(g,h,i)perylene | hexacyclo[12.8.0.0^{2,11.0^{3,8.0^{4,21.0^{17,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene | 1,12-Benzperylene | 4-[2-Ttrans-4-propylcyclohexyl)ethyl]cyclohexanone | Benzo[ghi]perylene; 1,12-Benzope Mostra altro

Specifiche e purezza

analytical standard

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Grado

Standard analitico

Nomi e identificatori

Pubchem Sid

508816409

Sorrisi canonici

C1=CC2=C3C(=C1)C4=CC=CC5=C4C6=C(C=C5)C=CC(=C36)C=C2

IUPAC Name

hexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene

InChIKey

GYFAGKUZYNFMBN-UHFFFAOYSA-N

INCHI

1S/C22H12/c1-3-13-7-9-15-11-12-16-10-8-14-4-2-6-18-17(5-1)19(13)21(15)22(16)20(14)18/h1-12H

Isomeri SMILES

C1=CC2=C3C(=C1)C4=CC=CC5=C4C6=C(C=C5)C=CC(=C36)C=C2

WGK Germania

3

RTECS

DI6200500

Numero UN

3077

Gruppo di imballaggio

III

Peso molecolare

276.33

Beilstein

1913029

Reaxy-Rn

1913029

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1913029&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Pyrenes
      • Subclass Benzopyrenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Pyrenes
• Subclass: Benzopyrenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzopyrenes
• Alternative Parents: Triphenylenes Anthracenes Aromatic hydrocarbons Polycyclic hydrocarbons Unsaturated hydrocarbons
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Benzo-e-pyrene - Triphenylene - Phenanthrene - Anthracene - Aromatic hydrocarbon - Polycyclic hydrocarbon - Unsaturated hydrocarbon - Hydrocarbon - Aromatic homopolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as benzopyrenes. These are organic compounds containing a benzene fused to a pyrene(benzo[def]phenanthrene) ring system.
• External Descriptors: ortho- and peri-fused polycyclic arene

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

Obiettivi associati (umani)

ESR1 Tclin Estrogen receptor alpha (17718 Activities)

Discover Target: ESR1

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

NR3C1 Tclin Glucocorticoid receptor (14987 Activities)

Discover Target: NR3C1

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

AR Tclin Androgen Receptor (11781 Activities)

Discover Target: AR

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

VDR Tclin Vitamin D receptor (26531 Activities)

Discover Target: VDR

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

PPARG Tclin Peroxisome proliferator-activated receptor gamma (15191 Activities)

Discover Target: PPARG

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

THRB Tclin Thyroid hormone receptor beta-1 (7926 Activities)

Discover Target: THRB

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

RXRA Tclin Retinoid X receptor alpha (3637 Activities)

Discover Target: RXRA

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

NR1H4 Tclin Bile acid receptor FXR (6228 Activities)

Discover Target: NR1H4

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

NFKB1 Tclin Nuclear factor NF-kappa-B p105 subunit (1459 Activities)

Discover Target: NFKB1

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

TP53 Tchem Cellular tumor antigen p53 (48468 Activities)

Discover Target: TP53

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

Obiettivi associati (non umani)

Ppard Peroxisome proliferator-activated receptor delta (358 Activities)

Discover Target: Ppard

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

Meccanismi d'azione

Proprietà chimiche e fisiche

• Punto di ebollizione (°C): 542°C
• Punto di fusione (°C): 276-279°C
• Peso molecolare: 276.300 g/mol
• XLogP3: 6.600
• 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: 411.000
• 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