1',1'''-(([1,1'-binaphthalene]-2,2'-diylbis(oxy))bis(ethane-2,1-diyl))bis(1-methyl-[4,4'-bipyridine]-1,1'-diium) | SBID = 2556 | Compound | Custom Molecule

Struc Structure

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Molecular Properties

Interactions: 3
PubChem TPSA/Å2:
Ertl TPSA/Å2: 33.98
Hydrophilicity (PubChem XLogP):
Hydrophilicity (Cheng XLogP3): 8.75
Charge: 4.0
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: C46H42N4O2++++
M / g/mol: 682.85128
Complexity:
Number of Conformers:

Identifiers

  • Tags: typical guest
  • Name: 1',1'''-(([1,1'-binaphthalene]-2,2'-diylbis(oxy))bis(ethane-2,1-diyl))bis(1-methyl-[4,4'-bipyridine]-1,1'-diium)
  • Preferred Abbreviation: 1-binaphthalene bypyridinium dye
  • IUPAC Name:
  • CAS:
  • CID: -1115
  • InChiKey: INNMKQMXJVQLOZ-UHFFFAOYSA-N
  • InChi: InChI=1S/C46H42N4O2/c1-47-23-15-35(16-24-47)37-19-27-49(28-20-37)31-33-51-43-13-11-39-7-3-5-9-41(39)45(43)46-42-10-6-4-8-40(42)12-14-44(46)52-34-32-50-29-21-38(22-30-50)36-17-25-48(2)26-18-36/h3-30H,31-34H2,1-2H3/q+4
  • CanoSmiles: C[n+]1ccc(cc1)c1cc[n+](cc1)CCOc1ccc2c(c1c1c(OCC[n+]3ccc(cc3)c3cc[n+](cc3)C)ccc3c1cccc3)cccc2
  • IsoSmiles: C[N+](C=C1)=CC=C1C(C=C2)=CC=[N+]2CCOC3=C(C4=CC=CC=C4C=C3)C5=C(C=CC=C6)C6=CC=C5OCC[N+]7=CC=C(C8=CC=[N+](C)C=C8)C=C7