2,3:6,7:10,11-tris[2,3-quinoxalinediylbis(oxyethyleneoxyethyleneoxyethyleneoxy)]triphenylene | SBID = 748 | Compound | Pubchem logo

Struc Structure

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Molecular Properties

Interactions: 3
PubChem TPSA/Å2: 299.0
Ertl TPSA/Å2:
Hydrophilicity (PubChem XLogP): 7.8
Hydrophilicity (Cheng XLogP3):
Charge: 0.0
Number of H-Bond Donors: 0.0
Number of H-Bond Acceptors: 30.0
Number of Stereogenic Bonds (E/Z): 0.0
Number of Stereogenic Atoms (R/S): 0.0
3D Volume/Å3:
Sum Formula: C78H90N6O24
M / g/mol: 1495.6
Complexity: 1980.0
Number of Conformers: 0.0

Identifiers

  • Tags: macrocycle, typical host
  • Name: 2,3:6,7:10,11-tris[2,3-quinoxalinediylbis(oxyethyleneoxyethyleneoxyethyleneoxy)]triphenylene
  • Preferred Abbreviation: Tris[2,3-quinoxalinediylbis(oxyethyleneoxyethyleneoxyethyleneoxy)]triphenylene
  • IUPAC Name: a,3a,5,6a,8,11,14,25,28,31,34,41,44,47,50,61,64,67,70,77,80,83,86,97-tetracosaoxa-16,23,52,59,88,95-hexazatridecacyclo[72.34.0.02,37.04,35.015,24.017,22.038,73.040,71.051,60.053,58.076,107.087,96.089,94]octahecta-1(8a),2,4(35),7a(76),15,17,19,21,23,36,38,40(71),51,53,55,57,59,72,74,87,89,91,93,95-tetracosaene
  • CAS:
  • CID: 122216440
  • InChiKey: DVJXQFUPCJWJEV-UHFFFAOYSA-N
  • InChi: InChI=1S/C78H90N6O24/c1-2-8-62-61(7-1)79-73-74(80-62)104-44-32-92-20-14-86-26-38-98-68-50-56-55(49-67(68)97-37-25-85-13-19-91-31-43-103-73)57-51-69-71(101-41-29-89-17-23-95-35-47-107-76-75(81-63-9-3-4-10-64(63)82-76)105-45-33-93-21-15-87-27-39-99-69)53-59(57)60-54-72-70(52-58(56)60)100-40-28-88-16-22-94-34-46-106-77-78(84-66-12-6-5-11-65(66)83-77)108-48-36-96-24-18-90-30-42-102-72/h1-12,49-54H,13-48H2
  • CanoSmiles: C1COCCOC2=NC3=CC=CC=C3N=C2OCCOCCOCCOC4=C(C=C5C6=CC7=C(C=C6C8=CC9=C(C=C8C5=C4)OCCOCCOCCOC2=NC3=CC=CC=C3N=C2OCCOCCOCCO9)OCCOCCOCCOC2=NC3=CC=CC=C3N=C2OCCOCCOCCO7)OCCO1
  • IsoSmiles: C1COCCOC2=NC3=CC=CC=C3N=C2OCCOCCOCCOC4=C(C=C5C6=CC7=C(C=C6C8=CC9=C(C=C8C5=C4)OCCOCCOCCOC2=NC3=CC=CC=C3N=C2OCCOCCOCCO9)OCCOCCOCCOC2=NC3=CC=CC=C3N=C2OCCOCCOCCO7)OCCO1