p-sulfonatocalix[4]arene-(TEG-triazole-O-NBDphenyl-substituted) | SBID = 1360 | Compound | Custom Molecule

Struc Structure

Download Image Download CDX

Molecular Properties

Interactions: 1
PubChem TPSA/Å2:
Ertl TPSA/Å2:
Hydrophilicity (PubChem XLogP):
Hydrophilicity (Cheng XLogP3):
Charge: 3.0
Number of H-Bond Donors: 8.0
Number of H-Bond Acceptors: 25.0
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula: C52H46N7O21S3---
M / g/mol: 1185.0
Complexity:
Number of Conformers:

Identifiers

  • Tags: macrocycle, calixarene, sulfonatocalixarene, typical host
  • Name: p-sulfonatocalix[4]arene-(TEG-triazole-O-NBDphenyl-substituted)
  • Preferred Abbreviation: sCx4-TEG-NBD
  • IUPAC Name:
  • CAS:
  • CID: -492
  • InChiKey: KFVHGHHBBSXKDS-UHFFFAOYSA-K
  • InChi: InChI=1S/C52H49N7O21S3/c60-48-32-15-31(29-1-3-30(4-2-29)52(64)53-7-9-76-11-13-78-14-12-77-10-8-58-27-40(54-57-58)28-79-45-6-5-44(59(65)66)46-47(45)56-80-55-46)16-33(48)18-35-22-42(82(70,71)72)24-37(50(35)62)20-39-26-43(83(73,74)75)25-38(51(39)63)19-36-23-41(81(67,68)69)21-34(17-32)49(36)61/h1-6,15-16,21-27,60-63H,7-14,17-20,28H2,(H,53,64)(H,67,68,69)(H,70,71,72)(H,73,74,75)/p-3
  • CanoSmiles: OC1=C(CC2=C(C(CC3=C(O)C(CC4=CC(S(=O)([O-])=O)=CC(CC1=C5)=C4O)=CC(S(=O)([O-])=O)=C3)=CC(C6=CC=C(C(NCCOCCOCCOCCN7C=C(COC(C8=NON=C89)=CC=C9[N+]([O-])=O)N=N7)=O)C=C6)=C2)O)C=C5S(=O)([O-])=O
  • IsoSmiles: OC1=C(CC2=C(C(CC3=C(O)C(CC4=CC(S(=O)([O-])=O)=CC(CC1=C5)=C4O)=CC(S(=O)([O-])=O)=C3)=CC(C6=CC=C(C(NCCOCCOCCOCCN7C=C(COC(C8=NON=C89)=CC=C9[N+]([O-])=O)N=N7)=O)C=C6)=C2)O)C=C5S(=O)([O-])=O