tetracyanoresorcin[4]arene | SBID = 1278 | 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: 0.0
Number of H-Bond Donors: 8.0
Number of H-Bond Acceptors: 12.0
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula: C40H36N4O8
M / g/mol: 700.73584
Complexity:
Number of Conformers:

Identifiers

  • Tags: aromatic, typical host
  • Name: tetracyanoresorcin[4]arene
  • Preferred Abbreviation: Cx4R-(CN)4
  • IUPAC Name:
  • CAS:
  • CID: -433
  • InChiKey: HHCOMFILBCIADW-UHFFFAOYSA-N
  • InChi: InChI=1S/C40H36N4O8/c1-5-17-21-9-23(35(47)29(13-41)33(21)45)18(6-2)25-11-27(39(51)31(15-43)37(25)49)20(8-4)28-12-26(38(50)32(16-44)40(28)52)19(7-3)24-10-22(17)34(46)30(14-42)36(24)48/h9-12,17-20,45-52H,5-8H2,1-4H3
  • CanoSmiles: CCC1c2cc(C(CC)c3cc(C(c4cc(C(c5cc1c(O)c(c5O)C#N)CC)c(O)c(c4O)C#N)CC)c(c(c3O)C#N)O)c(c(c2O)C#N)O
  • IsoSmiles: OC1=C([C@@H](CC)C2=C(O)C(C#N)=C(O)C([C@H]3CC)=C2)C=C([C@H](CC)C4=CC([C@H](CC)C5=CC3=C(O)C(C#N)=C5O)=C(O)C(C#N)=C4O)C(O)=C1C#N