5,11,17,23-tetrasulfonato-25,26,27,28-tetrakis(n-pentyl)-calix[4]arene | SBID = 1373 | Compound | Custom Molecule

Struc Structure

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Molecular Properties

Interactions: 7
PubChem TPSA/Å2:
Ertl TPSA/Å2:
Hydrophilicity (PubChem XLogP):
Hydrophilicity (Cheng XLogP3):
Charge: -4.0
Number of H-Bond Donors: 1.0
Number of H-Bond Acceptors: 16.0
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula: C48H60O16S4----
M / g/mol: 1021.2404
Complexity:
Number of Conformers:

Identifiers

  • Tags: macrocycle, calixarene, sulfonatocalixarene, typical host
  • Name: 5,11,17,23-tetrasulfonato-25,26,27,28-tetrakis(n-pentyl)-calix[4]arene
  • Preferred Abbreviation: sCx4-5C
  • IUPAC Name:
  • CAS:
  • CID: -498
  • InChiKey: ISIHEKDVOVTGAS-UHFFFAOYSA-J
  • InChi: InChI=1S/C48H64O16S4/c1-5-9-13-17-61-45-33-21-35-27-42(66(52,53)54)29-37(46(35)62-18-14-10-6-2)23-39-31-44(68(58,59)60)32-40(48(39)64-20-16-12-8-4)24-38-30-43(67(55,56)57)28-36(47(38)63-19-15-11-7-3)22-34(45)26-41(25-33)65(49,50)51/h25-32H,5-24H2,1-4H3,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)/q+1/p-4
  • CanoSmiles: CCCCCOC1=C2Cc3cc(cc(c3OCCCCC)Cc3cc(cc(Cc4c(c(CC1=C[C+](=C2)S(=O)(=O)[O-])cc(c4)S(=O)(=O)[O-])OCCCCC)c3OCCCCC)S(=O)(=O)[O-])S(=O)(=O)[O-]
  • IsoSmiles: CCCCCOC1=C(C=C(S(=O)([O-])=O)C=C1CC2=C[C+](S(=O)([O-])=O)=CC(CC3=CC(S(=O)([O-])=O)=CC4=C3OCCCCC)=C2OCCCCC)CC5=CC(S(=O)([O-])=O)=CC(C4)=C5OCCCCC