Triphenyleno[2,3-d:6,7-d':10,11-d'']tris([1,3]dioxole)-dimethylbutyl-3-hexylurea | SBID = 722 | 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: 6.0
Number of H-Bond Acceptors: 12.0
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula: C57H84N6O9
M / g/mol: 997.311660000001
Complexity:
Number of Conformers:

Identifiers

  • Tags: aromatic, typical host
  • Name: Triphenyleno[2,3-d:6,7-d':10,11-d'']tris([1,3]dioxole)-dimethylbutyl-3-hexylurea
  • Preferred Abbreviation: Triphenyleno[2,3-d:6,7-d':10,11-d'']tris([1,3]dioxole)-dimethylbutyl-3-hexylurea
  • IUPAC Name:
  • CAS:
  • CID: -207
  • InChiKey: JYIWQRPGGCBXMP-UHFFFAOYSA-N
  • InChi: InChI=1S/C57H84N6O9/c1-13-16-19-22-25-58-49(64)61-34-55(52(4,5)6)67-43-28-37-38(29-44(43)68-55)40-31-46-48(72-57(70-46,54(10,11)12)36-63-51(66)60-27-24-21-18-15-3)33-42(40)41-32-47-45(30-39(37)41)69-56(71-47,53(7,8)9)35-62-50(65)59-26-23-20-17-14-2/h28-33H,13-27,34-36H2,1-12H3,(H2,58,61,64)(H2,59,62,65)(H2,60,63,66)
  • CanoSmiles: CCCCCCNC(=O)NCC1(Oc2c(O1)cc1c(c2)c2cc3OC(Oc3cc2c2c1cc1OC(Oc1c2)(CNC(=O)NCCCCCC)C(C)(C)C)(CNC(=O)NCCCCCC)C(C)(C)C)C(C)(C)C
  • IsoSmiles: O=C(NCCCCCC)NC[C@@](O1)(C(C)(C)C)OC(C1=C2)=CC3=C2C(C=C(O[C@@](CNC(NCCCCCC)=O)(C(C)(C)C)O4)C4=C5)=C5C6=C3C=C7C(OC(CNC(NCCCCCC)=O)(C(C)(C)C)O7)=C6