p-sulfonatocalix[6]arene-(hexakis(hexyloxy) substituted) | SBID = 1523 | Compound | Custom Molecule

Struc Structure

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Molecular Properties

Interactions: 4
PubChem TPSA/Å2:
Ertl TPSA/Å2:
Hydrophilicity (PubChem XLogP):
Hydrophilicity (Cheng XLogP3):
Charge: 6.0
Number of H-Bond Donors: 0.0
Number of H-Bond Acceptors: 24.0
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula: C78H102O24S6------
M / g/mol: 1616.02008
Complexity:
Number of Conformers:

Identifiers

  • Tags: macrocycle, calixarene, sulfonatocalixarene, typical host
  • Name: p-sulfonatocalix[6]arene-(hexakis(hexyloxy) substituted)
  • Preferred Abbreviation: sCx6-6C
  • IUPAC Name:
  • CAS:
  • CID: -592
  • InChiKey: JTZXWLHAKGIYPG-UHFFFAOYSA-H
  • InChi: InChI=1S/C78H108O24S6/c1-7-13-19-25-31-97-73-55-37-57-45-68(104(82,83)84)47-59(74(57)98-32-26-20-14-8-2)39-61-49-70(106(88,89)90)51-63(76(61)100-34-28-22-16-10-4)41-65-53-72(108(94,95)96)54-66(78(65)102-36-30-24-18-12-6)42-64-52-71(107(91,92)93)50-62(77(64)101-35-29-23-17-11-5)40-60-48-69(105(85,86)87)46-58(75(60)99-33-27-21-15-9-3)38-56(73)44-67(43-55)103(79,80)81/h43-54H,7-42H2,1-6H3,(H,79,80,81)(H,82,83,84)(H,85,86,87)(H,88,89,90)(H,91,92,93)(H,94,95,96)/p-6
  • CanoSmiles: CCCCCCOc1c2Cc3cc(cc(c3OCCCCCC)Cc3cc(cc(c3OCCCCCC)Cc3cc(cc(Cc4c(c(Cc5c(c(Cc1cc(c2)S(=O)(=O)[O-])cc(c5)S(=O)(=O)[O-])OCCCCCC)cc(c4)S(=O)(=O)[O-])OCCCCCC)c3OCCCCCC)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-]
  • IsoSmiles: CCCCCCOC1=C(CC2=CC(S(=O)([O-])=O)=CC(CC3=CC(S(=O)([O-])=O)=CC(CC4=CC(S(=O)([O-])=O)=CC(CC5=CC(S(=O)([O-])=O)=CC(C6)=C5OCCCCCC)=C4OCCCCCC)=C3OCCCCCC)=C2OCCCCCC)C=C(S(=O)([O-])=O)C=C1CC7=C(OCCCCCC)C6=CC(S(=O)([O-])=O)=C7