m-HiCage*6Cl | SBID = 2578 | Compound | Custom Molecule

Struc Structure

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Molecular Properties

Interactions: 0
PubChem TPSA/Å2:
Ertl TPSA/Å2: 52.86
Hydrophilicity (PubChem XLogP):
Hydrophilicity (Cheng XLogP3): 6.93
Charge: 6.0
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: C54H48N12++++++
M / g/mol: 865.03932
Complexity:
Number of Conformers:

Identifiers

  • Tags:
  • Name: m-HiCage*6Cl
  • Preferred Abbreviation:
  • IUPAC Name:
  • CAS:
  • CID: -1135
  • InChiKey: IRSQACFAUQLDJY-UHFFFAOYSA-N
  • InChi: InChI=1S/C54H48N12/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/q+6
  • CanoSmiles: c1cc2cc(c1)Cn1cc[n+](-c3cc4-[n+]5ccn(c5)Cc5cc(Cn6c[n+](-c7cc(-[n+]8cn(C2)cc8)cc(-[n+]2ccn(c2)Cc2cccc(Cn8c[n+](-c(c3)c4)cc8)c2)c7)cc6)ccc5)c1
  • IsoSmiles: C1([N+]2=CN(CC3=CC=CC(CN4C=C[N+](C5=CC([N+]6=CN(C7)C=C6)=CC([N+]8=CN(CC9=CC%10=CC=C9)C=C8)=C5)=C4)=C3)C=C2)=CC([N+]%11=CN(CC%12=CC=CC7=C%12)C=C%11)=CC([N+]%13=CN(C%10)C=C%13)=C1