4,4'-(1,4(1,4)-dibenzenacyclohexaphane-12,43-diyl)bis(1-methylpyridin-1-ium) | SBID = 2612 | Compound | Custom Molecule

Struc Structure

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Molecular Properties

Interactions: 6
PubChem TPSA/Å2:
Ertl TPSA/Å2: 7.76
Hydrophilicity (PubChem XLogP):
Hydrophilicity (Cheng XLogP3): 7.53
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: C28H28I2N2
M / g/mol: 646.34426
Complexity:
Number of Conformers:

Identifiers

  • Tags:
  • Name: 4,4'-(1,4(1,4)-dibenzenacyclohexaphane-12,43-diyl)bis(1-methylpyridin-1-ium)
  • Preferred Abbreviation: DiMPCP
  • IUPAC Name:
  • CAS:
  • CID: -1159
  • InChiKey: PNLSHCRELKSQPL-UHFFFAOYSA-L
  • InChi: InChI=1S/C28H28N2.2HI/c1-29-15-11-25(12-16-29)27-19-21-3-7-23(27)9-5-22-4-8-24(10-6-21)28(20-22)26-13-17-30(2)18-14-26;;/h3-4,7-8,11-20H,5-6,9-10H2,1-2H3;2*1H/q+2;;/p-2
  • CanoSmiles: C[n+]1ccc(cc1)c1cc2CCc3ccc(CCc1cc2)cc3c1cc[n+](cc1)C.[I-].[I-]
  • IsoSmiles: C[N+]1=CC=C(C2=C3C=CC(CCC4=CC=C(CC3)C=C4C5=CC=[N+](C)C=C5)=C2)C=C1.[I-].[I-]