Hoechst 33342 analog 2 - ≥98% , CAS No.106050-84-4

CAS: 106050-84-4 Cat. No.: H695690 Molecular Weight: 550.4 PubChem CID: 129169

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Product Properties

• ALogP: 4.6

Names and Identifiers

• Canonical Smiles: CN1CCN(CC1)C2=CC3=C(C=C2)N=C(N3)C4=CC5=C(C=C4)N=C(N5)C6=CC(=C(C=C6)O)I
• IUPAC Name: 2-iodo-4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenol
• InChIKey: ZGUNSONXLSTYPT-UHFFFAOYSA-N
• INCHI: 1S/C25H23IN6O/c1-31-8-10-32(11-9-31)17-4-6-20-22(14-17)30-25(28-20)16-2-5-19-21(13-16)29-24(27-19)15-3-7-23(33)18(26)12-15/h2-7,12-14,33H,8-11H2,1H3,(H,27,29)(H,28,30)
• Isomeric SMILES: CN1CCN(CC1)C2=CC3=C(C=C2)N=C(N3)C4=CC5=C(C=C4)N=C(N5)C6=CC(=C(C=C6)O)I
• PubChem CID: 129169
• Molecular Weight: 550.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzimidazoles
      • Subclass Phenylbenzimidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzimidazoles
• Subclass: Phenylbenzimidazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylbenzimidazoles
• Alternative Parents: N-arylpiperazines Phenylimidazoles O-iodophenols Dialkylarylamines N-methylpiperazines Iodobenzenes 1-hydroxy-2-unsubstituted benzenoids Aryl iodides Heteroaromatic compounds Trialkylamines Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organoiodides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylbenzimidazole - N-arylpiperazine - 2-phenylimidazole - Dialkylarylamine - Tertiary aliphatic/aromatic amine - 2-iodophenol - 2-halophenol - 1-hydroxy-2-unsubstituted benzenoid - N-alkylpiperazine - N-methylpiperazine - Phenol - Iodobenzene - Halobenzene - Benzenoid - Piperazine - 1,4-diazinane - Monocyclic benzene moiety - Aryl iodide - Aryl halide - Heteroaromatic compound - Imidazole - Azole - Tertiary aliphatic amine - Tertiary amine - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organoiodide - Organohalogen compound - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylbenzimidazoles. These are compounds containing a phenylbenzimidazole skeleton, which consists of a benzimidazole moiety where its imidazole ring is attached to a phenyl group.
• 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: 550.400 g/mol
• XLogP3: 4.600
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 550.098 Da
• Monoisotopic Mass: 550.098 Da
• Topological Polar Surface Area: 84.100 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 677.000
• 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