Methyl Cucurbit[8]uril-Viologen-Rotaxane | SBID = 67 | Compound | Custom Molecule

Struc Structure

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Molecular Properties

Interactions: 3
PubChem TPSA/Å2:
Ertl TPSA/Å2:
Hydrophilicity (PubChem XLogP):
Hydrophilicity (Cheng XLogP3):
Charge: 2.0
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: C126H123N40O46S8++
M / g/mol: 3190.0
Complexity:
Number of Conformers:

Identifiers

  • Tags: macrocycle, cation, typical host, charged
  • Name: Methyl Cucurbit[8]uril-Viologen-Rotaxane
  • Preferred Abbreviation: Methyl CB8-Viologen-Rotaxane
  • IUPAC Name: 1,1'-bis(2-(2-(2-(4-((2-sulfo-4-(tris(4-sulfophenyl)methyl)phenoxy)methyl)-1H-1,2,3-triazol-1-yl)ethoxy)ethoxy)ethyl)-[4,4'-bipyridine]-1,1'-diium
  • CAS:
  • CID: -9
  • InChiKey: AUXQZVAQOKJMMC-UHFFFAOYSA-O
  • InChi: InChI=1S/C78H75N8O30S8/c87-117(88,89)67-15-1-57(2-16-67)77(58-3-17-68(18-4-58)118(90,91)92,59-5-19-69(20-6-59)119(93,94)95)63-13-27-73(75(49-63)123(105,106)107)115-53-65-51-85(81-79-65)39-43-113-47-45-111-41-37-83-33-29-55(30-34-83)56-31-35-84(36-32-56)38-42-112-46-48-114-44-40-86-52-66(80-82-86)54-116-74-28-14-64(50-76(74)124(108,109)110)78(60-7-21-70(22-8-60)120(96,97)98,61-9-23-71(24-10-61)121(99,100)101)62-11-25-72(26-12-62)122(102,103)104/h1-36,49-52H,37-48,53-54H2,(H7-,87,88,89,90,91,92,93,94,95,96,97,98,99,100,101,102,103,104,105,106,107,108,109,110)/p+1
  • CanoSmiles:
  • IsoSmiles: O=S(C(C=C1)=CC=C1C(C2=CC=C(S(=O)(O)=O)C=C2)(C3=CC=C(S(=O)(O)=O)C=C3)C(C=C4S(=O)(O)=O)=CC=C4OCC5=CN(N=N5)CCOCCOCC[N]6=CC=C(C7=CC=[N+](CCOCCOCCN8C=C(COC9=CC=C(C(C%10=CC=C(S(=O)(O)=O)C=C%10)(C%11=CC=C(S(=O)(O)=O)C=C%11)C%12=CC=C(S(=O)(O)=O)C=C%12)C=C9S(=O)(O)=O)N=N8)C=C7)C=C6)(O)=O