Triphenylene receptor | SBID = 359 | Compound | Custom Molecule

Struc Structure

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Molecular Properties

Interactions: 21
PubChem TPSA/Å2:
Ertl TPSA/Å2:
Hydrophilicity (PubChem XLogP):
Hydrophilicity (Cheng XLogP3):
Charge:
Number of H-Bond Donors:
Number of H-Bond Acceptors:
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula: C36H30Na6O18
M / g/mol: 888.56
Complexity:
Number of Conformers:

Identifiers

  • Tags: aromatic, typical host
  • Name: Triphenylene receptor
  • Preferred Abbreviation: Triphenylene receptor
  • IUPAC Name: sodium 2,2',2'',2''',2'''',2'''''-(triphenylene-2,3,6,7,10,11-hexaylhexakis(oxy))hexapropionate
  • CAS:
  • CID: -75
  • InChiKey: MZDFZEPOZXXQLZ-UHFFFAOYSA-H
  • InChi: InChI=1S/C36H36O18.6Na/c1-13(31(37)38)49-25-7-19-20(8-26(25)50-14(2)32(39)40)22-10-28(52-16(4)34(43)44)30(54-18(6)36(47)48)12-24(22)23-11-29(53-17(5)35(45)46)27(9-21(19)23)51-15(3)33(41)42;;;;;;/h7-18H,1-6H3,(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H,47,48);;;;;;/q;6*+1/p-6
  • CanoSmiles: CC(C(O[Na])=O)OC(C(OC(C)C(O[Na])=O)=C1)=CC2=C1C(C=C(OC(C(O[Na])=O)C)C(OC(C(O[Na])=O)C)=C3)=C3C4=C2C=C(OC(C(O[Na])=O)C)C(OC(C)C(O[Na])=O)=C4
  • IsoSmiles: CC(C(O[Na])=O)OC(C(OC(C)C(O[Na])=O)=C1)=CC2=C1C(C=C(OC(C(O[Na])=O)C)C(OC(C(O[Na])=O)C)=C3)=C3C4=C2C=C(OC(C(O[Na])=O)C)C(OC(C)C(O[Na])=O)=C4