5,11,17,23,29-Pentasulfonato-31,32,33,34,35-pentakis((4- methylpentyl)oxy)calix[5]arene | SBID = 1981 | Compound | Custom Molecule

Struc Structure

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Molecular Properties

Interactions: 5
PubChem TPSA/Å2:
Ertl TPSA/Å2:
Hydrophilicity (PubChem XLogP):
Hydrophilicity (Cheng XLogP3):
Charge: -10.0
Number of H-Bond Donors: 4.0
Number of H-Bond Acceptors: 20.0
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula: C65H85O20S5----------
M / g/mol: 1346.6834
Complexity:
Number of Conformers:

Identifiers

  • Tags: macrocycle, calixarene, sulfonatocalixarene, typical host
  • Name: 5,11,17,23,29-Pentasulfonato-31,32,33,34,35-pentakis((4- methylpentyl)oxy)calix[5]arene
  • Preferred Abbreviation: sCx5-6C
  • IUPAC Name:
  • CAS:
  • CID: -848
  • InChiKey: NKIKYVXNUHRSTJ-UHFFFAOYSA-L
  • InChi: InChI=1S/C65H87O20S5/c1-41(2)16-11-21-81-61-46-26-48-33-57(87(69,70)71)35-50(62(48)82-22-12-17-42(3)4)28-52-37-59(89(75,76)77)39-54(64(52)84-24-14-19-44(7)8)30-55-40-60(90(78,79)80)38-53(65(55)85-25-15-20-45(9)10)29-51-36-58(88(72,73)74)34-49(63(51)83-23-13-18-43(5)6)27-47(61)32-56(31-46)86(66,67)68/h31-45H,11-30H2,1-10H3,(H2-3,66,67,68,69,70,71,72,73,74,75,76,78,79)/q-8/p-2
  • CanoSmiles: CC(CCCOc1c2Cc3cc(cc(c3OCCCC(C)C)Cc3cc(cc(c3OCCCC(C)C)Cc3c(c(Cc4c(c(Cc1cc(c2)[S-](=O)(=[O-])[O-])cc(c4)[S-](=O)(=O)[O-])OCCCC(C)C)cc(c3)S(=O)(=O)[O-])OCCCC(C)C)S(=O)(=O)[O-])[S-](=O)(=[O-])[O-])C
  • IsoSmiles: CC(C)CCCOC1=C(CC2=CC([S-](=[O-])([O-])=O)=CC(CC3=CC([S-](=[O-])([O-])=O)=CC(C4)=C3OCCCC(C)C)=C2OCCCC(C)C)C=C([S-](=O)([O-])=O)C=C1CC5=CC(S(=O)([O-])=O)=CC(CC6=CC(S(=O)([O-])=O)=CC4=C6OCCCC(C)C)=C5OCCCC(C)C