Coelenterazine e , CAS No.114496-02-5

CAS: 114496-02-5 Cat. No.: C944463 PubChem CID: 135845004

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1CC2=C(C3=C1C=C(C=C3)O)N=C(C4=NC(=C(N24)O)CC5=CC=C(C=C5)O)CC6=CC=CC=C6
• IUPAC Name: 16-benzyl-13-[(4-hydroxyphenyl)methyl]-11,14,17-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),3,5,12,14,16-heptaene-5,12-diol
• InChIKey: XZCAVVZKPQNLCZ-UHFFFAOYSA-N
• INCHI: 1S/C28H23N3O3/c32-20-9-6-18(7-10-20)15-24-28(34)31-25-13-8-19-16-21(33)11-12-22(19)26(25)29-23(27(31)30-24)14-17-4-2-1-3-5-17/h1-7,9-12,16,32-34H,8,13-15H2
• Isomeric SMILES: C1CC2=C(C3=C1C=C(C=C3)O)N=C(C4=NC(=C(N24)O)CC5=CC=C(C=C5)O)CC6=CC=CC=C6
• Alternate CAS: 114496-02-5
• PubChem CID: 135845004

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Naphthalenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Naphthalenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthalenes
• Alternative Parents: Imidazopyrazines 1-hydroxy-2-unsubstituted benzenoids Pyrazines N-substituted imidazoles Benzene and substituted derivatives Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Naphthalene - Imidazopyrazine - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Pyrazine - N-substituted imidazole - Monocyclic benzene moiety - Heteroaromatic compound - Imidazole - Azole - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
• 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: 449.500 g/mol
• XLogP3: 5.900
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 449.174 Da
• Monoisotopic Mass: 449.174 Da
• Topological Polar Surface Area: 90.900 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 680.000
• 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