Tris[2,3-quinoxalinediylbis(oxyethyleneoxyethyleneoxyethyleneoxy)]triphenylene and two Dibenzylammonium guests | SBID = 755 | Compound | Custom Molecule

Struc Structure

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Molecular Properties

Interactions: 1
PubChem TPSA/Å2:
Ertl TPSA/Å2:
Hydrophilicity (PubChem XLogP):
Hydrophilicity (Cheng XLogP3):
Charge: 2.0
Number of H-Bond Donors: 4.0
Number of H-Bond Acceptors: 30.0
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula: C106H122N8O24++
M / g/mol: 1892.14208
Complexity:
Number of Conformers:

Identifiers

  • Tags:
  • Name: Tris[2,3-quinoxalinediylbis(oxyethyleneoxyethyleneoxyethyleneoxy)]triphenylene and two Dibenzylammonium guests
  • Preferred Abbreviation: Tris[2,3-quinoxalinediylbis(oxyethyleneoxyethyleneoxyethyleneoxy)]triphenylene + 2 Dibenzylammonium guests
  • IUPAC Name:
  • CAS:
  • CID: -218
  • InChiKey: NETUZYAZYVXWTB-UHFFFAOYSA-P
  • InChi: InChI=1S/C78H90N6O24.2C14H15N/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;2*1-3-7-13(8-4-1)11-15-12-14-9-5-2-6-10-14/h1-12,49-54H,13-48H2;2*1-10,15H,11-12H2/p+2
  • CanoSmiles: [NH2+](Cc1ccccc1)Cc1ccccc1.[NH2+](Cc1ccccc1)Cc1ccccc1.O1CCOc2cc3c(cc2OCCOCCOCCOc2c(OCCOCC1)nc1ccccc1n2)c1cc2OCCOCCOCCOc4nc5ccccc5nc4OCCOCCOCCOc2cc1c1c3cc2OCCOCCOCCOc3nc4ccccc4nc3OCCOCCOCCOc2c1
  • IsoSmiles: C1(C=C2C(C3=C(C=C4OCCOCCOCCOC(N=C(C=CC=C5)C5=N6)=C6OCCOCCOCCOC4=C3)C7=C2C=C8OCCOCCOCCOC(N=C(C=CC=C9)C9=N%10)=C%10OCCOCCOCCOC8=C7)=C%11)=C%11OCCOCCOCCOC(N=C(C=CC=C%12)C%12=N%13)=C%13OCCOCCOCCO1.C%14(C[NH2+]CC%15=CC=CC=C%15)=CC=CC=C%14.C%16(C[NH2+]CC%17=CC=CC=C%17)=CC=CC=C%16