1',1'''-(([1,1'-binaphthalene]-2,2'-diylbis(oxy))bis(butane-4,1-diyl))bis(1-methyl-[4,4'-bipyridine]-1,1'-diium) | SBID = 2557 | Compound | Custom Molecule

Struc Structure

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Molecular Properties

Interactions: 4
PubChem TPSA/Å2:
Ertl TPSA/Å2: 33.98
Hydrophilicity (PubChem XLogP):
Hydrophilicity (Cheng XLogP3): 10.17
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: C50H50N4O2++++
M / g/mol: 738.9576
Complexity:
Number of Conformers:

Identifiers

  • Tags: typical guest
  • Name: 1',1'''-(([1,1'-binaphthalene]-2,2'-diylbis(oxy))bis(butane-4,1-diyl))bis(1-methyl-[4,4'-bipyridine]-1,1'-diium)
  • Preferred Abbreviation: 2-binaphthalene bipyridinium dye
  • IUPAC Name:
  • CAS:
  • CID: -1116
  • InChiKey: PNXXCLRRQPALGV-UHFFFAOYSA-N
  • InChi: InChI=1S/C50H50N4O2/c1-51-29-19-39(20-30-51)41-23-33-53(34-24-41)27-7-9-37-55-47-17-15-43-11-3-5-13-45(43)49(47)50-46-14-6-4-12-44(46)16-18-48(50)56-38-10-8-28-54-35-25-42(26-36-54)40-21-31-52(2)32-22-40/h3-6,11-26,29-36H,7-10,27-28,37-38H2,1-2H3/q+4
  • CanoSmiles: C[n+]1ccc(cc1)c1cc[n+](cc1)CCCCOc1ccc2c(c1c1c(OCCCC[n+]3ccc(cc3)c3cc[n+](cc3)C)ccc3c1cccc3)cccc2
  • IsoSmiles: C[N+](C=C1)=CC=C1C2=CC=[N+](CCCCOC3=C(C4=CC=CC=C4C=C3)C5=C(C=CC=C6)C6=CC=C5OCCCC[N+]7=CC=C(C8=CC=[N+](C)C=C8)C=C7)C=C2