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Home> Hot Product Listed 1   > 1H-Benzimidazolium, 1-methyl-3-(phenylmethyl)-, iodide
1375325-77-1 structure

1H-Benzimidazolium, 1-methyl-3-(phenylmethyl)-, iodide

Iupac Name:carbanide;(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)-diphenylphosphanium;palladium;(2-phenylphenyl)azanide
CAS No.:1375325-77-1
Molecular Weight:868.306
Molecular Formula:C9H8BRNO2 (isomer)
Names and Identifiers
Synonyms

Inchi
InChI=1S/C39H32OP2.C12H9N.CH3.Pd/c1-39(2)33-25-15-27-35(41(29-17-7-3-8-18-29)30-19-9-4-10-20-30)37(33)40-38-34(39)26-16-28-36(38)42(31-21-11-5-12-22-31)32-23-13-6-14-24-32;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;;/h3-28H,1-2H3;1-6,8-9,13H;1H3;/q;-2;-1;/p+1
InChkey
DLLSGBITJVTQQT-UHFFFAOYSA-O
Canonical Smiles
[CH3-].CC1(C2=C(C(=CC=C2)[PH+](C3=CC=CC=C3)C4=CC=CC=C4)OC5=C1C=CC=C5P(C6=CC=CC=C6)C7=CC=CC=C7)C.C1=CC=C([C-]=C1)C2=CC=CC=C2[NH-].[Pd]
Properties
Melting Point
188-196 (decomposition)
Computational chemical data
  • Molecular Weight:868.306g/mol
  • Molecular Formula:C9H8BRNO2
  • Compound Is Canonicalized:True
  • Exact Mass:867.201
  • Monoisotopic Mass:867.201
  • Complexity:1240
  • Rotatable Bond Count:6
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:10.2A^2
  • Heavy Atom Count:57
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:4
  • CACTVS Substructure Key Fingerprint: AAADcfB+IAMAAAAAAAgAAAAAAAAAAAAAAAA8aMGDAAAAAACxVAAAHggQAAAQDgyBmAAyxoBABCCA AiRCQACCCAAgIgAIiAAEbIgMJiKEsZuCOCDk0BEI6AeQwOAPgAAAAAAKAAAAAAAAABQAAAAAAAAA AA==
 
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