Tetraphosphonate cyclophane | SBID = 741 | Compound | Custom Molecule

Struc Structure

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Molecular Properties

Interactions: 22
PubChem TPSA/Å2:
Ertl TPSA/Å2:
Hydrophilicity (PubChem XLogP):
Hydrophilicity (Cheng XLogP3):
Charge: -4.0
Number of H-Bond Donors: 0.0
Number of H-Bond Acceptors: 20.0
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula: C56H48O20P4----
M / g/mol: 1164.863364
Complexity:
Number of Conformers:

Identifiers

  • Tags: macrocycle, typical host
  • Name: Tetraphosphonate cyclophane
  • Preferred Abbreviation: Tetraphosphonate cyclophane
  • IUPAC Name:
  • CAS:
  • CID: -212
  • InChiKey: FVQPPRICUCDQHG-UHFFFAOYSA-J
  • InChi: InChI=1S/C56H52O20P4/c1-69-77(61,62)33-49-25-46-30-74-54(58)42-19-11-38(12-20-42)7-8-40-15-23-44(24-16-40)56(60)76-32-48-28-51(35-79(65,66)71-3)47(27-52(48)36-80(67,68)72-4)31-75-55(59)43-21-13-39(14-22-43)6-5-37-9-17-41(18-10-37)53(57)73-29-45(49)26-50(46)34-78(63,64)70-2/h9-28H,29-36H2,1-4H3,(H,61,62)(H,63,64)(H,65,66)(H,67,68)/p-4
  • CanoSmiles: COP(=O)(Cc1cc2COC(=O)c3ccc(cc3)C#Cc3ccc(cc3)C(=O)OCc3cc(c(COC(=O)c4ccc(C#Cc5ccc(C(=O)OCc1cc2CP(=O)(OC)[O-])cc5)cc4)cc3CP(=O)(OC)[O-])CP(=O)(OC)[O-])[O-]
  • IsoSmiles: O=C(OCC1=C(CP([O-])(OC)=O)C=C(COC(C2=CC=C(C#CC3=CC=C4C=C3)C=C2)=O)C(CP([O-])(OC)=O)=C1)C5=CC=C(C#CC6=CC=C(C(OCC7=CC(CP([O-])(OC)=O)=C(COC4=O)C=C7CP([O-])(OC)=O)=O)C=C6)C=C5