p-tert-Butylcalix[4]arene-di-4-(pyren-1-yl)butanoic acid | SBID = 1149 | 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: 0.0
Number of H-Bond Donors: 2.0
Number of H-Bond Acceptors: 6.0
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula: C84H86O6
M / g/mol: 1191.0
Complexity:
Number of Conformers:

Identifiers

  • Tags: macrocycle, calixarene, typical host
  • Name: p-tert-Butylcalix[4]arene-di-4-(pyren-1-yl)butanoic acid
  • Preferred Abbreviation: CX4-CO-tBu-Pyrene
  • IUPAC Name:
  • CAS:
  • CID: -364
  • InChiKey: XUEUEGPGBMFCGD-UHFFFAOYSA-N
  • InChi: InChI=1S/C84H86O6/c1-81(2,3)65-41-57-37-61-45-67(83(7,8)9)47-63(79(61)89-71(85)23-15-17-49-25-27-55-31-29-51-19-13-21-53-33-35-69(49)75(55)73(51)53)39-59-43-66(82(4,5)6)44-60(78(59)88)40-64-48-68(84(10,11)12)46-62(38-58(42-65)77(57)87)80(64)90-72(86)24-16-18-50-26-28-56-32-30-52-20-14-22-54-34-36-70(50)76(56)74(52)54/h13-14,19-22,25-36,41-48,57,77,87-88H,15-18,23-24,37-40H2,1-12H3
  • CanoSmiles: OC1=C(CC2=CC(C(C)(C)C)=CC(CC3C=C(C(C)(C)C)C=C(C3O)CC4=CC(C(C)(C)C)=CC5=C4OC(CCCC6=CC=C(C=CC7=CC=C8)C9=C7C8=CC=C69)=O)=C2OC(CCCC(C=C%10)=C%11C=CC%12=CC=CC%13=CC=C%10C%11=C%13%12)=O)C=C(C=C1C5)C(C)(C)C
  • IsoSmiles: OC1=C(CC2=CC(C(C)(C)C)=CC(CC3C=C(C(C)(C)C)C=C(C3O)CC4=CC(C(C)(C)C)=CC5=C4OC(CCCC6=CC=C(C=CC7=CC=C8)C9=C7C8=CC=C69)=O)=C2OC(CCCC(C=C%10)=C%11C=CC%12=CC=CC%13=CC=C%10C%11=C%13%12)=O)C=C(C=C1C5)C(C)(C)C