m-Hexakis-imidazolium Cage m-(1,3-1',3'-1'',3'')benzene·bis-(1,3,5-tri(1H-imidazol-1-yl)benzene hexachloride | SBID = 2739 | Compound | Custom Molecule

Struc Structure

Download Image Download CDX

Molecular Properties

Interactions: 6
PubChem TPSA/Å2:
Ertl TPSA/Å2: 52.86
Hydrophilicity (PubChem XLogP):
Hydrophilicity (Cheng XLogP3): 11.74
Charge: 0.0
Number of H-Bond Donors: 0.0
Number of H-Bond Acceptors: 0.0
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula: C54H48Cl6N12
M / g/mol: 1077.75732
Complexity:
Number of Conformers:

Identifiers

  • Tags:
  • Name: m-Hexakis-imidazolium Cage m-(1,3-1',3'-1'',3'')benzene·bis-(1,3,5-tri(1H-imidazol-1-yl)benzene hexachloride
  • Preferred Abbreviation: m-HiCage
  • IUPAC Name: m-(1,3-1',3'-1'',3'')benzene·bis-(1,3,5-tri(1H-imidazol-1-yl)benzene hexachloride
  • CAS:
  • CID: -1219
  • InChiKey: KLBTZRPHZIMQKG-UHFFFAOYSA-H
  • InChi: InChI=1S/C54H48N12.6ClH/c1-4-43-22-44(5-1)32-56-11-17-62(38-56)50-26-52-30-54(28-50)66-21-15-60(42-66)36-48-9-3-8-47(24-48)35-59-14-20-65(41-59)53-27-49(61-16-10-55(31-43)37-61)25-51(29-53)63-18-12-57(39-63)33-45-6-2-7-46(23-45)34-58-13-19-64(52)40-58;;;;;;/h1-30,37-42H,31-36H2;6*1H/q+6;;;;;;/p-6
  • CanoSmiles: c1cc2cc(c1)C[n+]1ccn(-c3cc4-n5cc[n+](c5)Cc5cc(C[n+]6cn(-c7cc(-n8c[n+](C2)cc8)cc(-n2cc[n+](c2)Cc2cccc(C[n+]8cn(-c(c3)c4)cc8)c2)c7)cc6)ccc5)c1.[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-]
  • IsoSmiles: C1(C[N+](C=C2)=CN2C3=CC(N4C=[N+](C5)C=C4)=CC(N6C=[N+](CC7=CC(C[N+]8=CN9C=C8)=CC=C7)C=C6)=C3)=CC=CC(C[N+]%10=CN(C%11=CC(N%12C=[N+](CC%13=CC=CC5=C%13)C=C%12)=CC9=C%11)C=C%10)=C1.[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-]