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Home> Encyclopedia > Hot Product Listed 5   > 5-Chrysenol,6-(2-phenyldiazenyl)-
1187586-82-8 structure

5-Chrysenol,6-(2-phenyldiazenyl)-

Iupac Name:2-[2-[(E)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]prop-2-enyl]phenyl]propan-2-ol;methanesulfonic acid
CAS No.:1187586-82-8
Molecular Weight:536.083g/mol
Molecular Formula:C28H29CLN4O2S (isomer)
Names and Identifiers
Synonyms

5-Chrysenol,6-(phenylazo)- (9CI) NSC 402787

Inchi
InChI=1S/C29H26ClNO.CH4O3S/c1-29(2,32)27-12-4-3-10-23(27)11-6-9-21-7-5-8-22(19-21)13-17-26-18-15-24-14-16-25(30)20-28(24)31-26;1-5(2,3)4/h3-10,12-20,32H,11H2,1-2H3;1H3,(H,2,3,4)/b9-6+,17-13+;
InChkey
ILQCEXXVURWSMU-BVWTYKKHSA-N
Canonical Smiles
CC(C)(C1=CC=CC=C1CC=CC2=CC=CC(=C2)C=CC3=NC4=C(C=CC(=C4)Cl)C=C3)O.CS(=O)(=O)O
Properties
Density
1.69
Boiling Point
392.6°C at 760 mmHg
Computational chemical data
  • Molecular Weight:536.083g/molg/mol
  • Molecular Formula:C28H29CLN4O2S
  • Compound Is Canonicalized:True
  • Exact Mass:535.158
  • Monoisotopic Mass:535.158
  • Complexity:736
  • Rotatable Bond Count:6
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:95.9A^2
  • Heavy Atom Count:37
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:2
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:2
  • CACTVS Substructure Key Fingerprint: AAADceB6OABEAAAAAAAAAAAAAAAAAAAAAAA8YMEAAAAAAACx9AAAHgYACAAADE6BniCywPIIEoKg AyRiRHCCgCAhByAImCAwbpgIJuLBk5GEcAhkwAHI2AeQwOAOhAACAAISAAAIAAQABCQAAAAAAAAA AA==
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