Triphenyleno[2,3-d:6,7-d':10,11-d'']tris([1,3]dioxole)-tris(bicyclo[3.3.1]nonanyl)hexylurea | SBID = 694 | Compound | Custom Molecule

Struc Structure

Download Image Download CDX

Molecular Properties

Interactions: 5
PubChem TPSA/Å2:
Ertl TPSA/Å2:
Hydrophilicity (PubChem XLogP): 13.9
Hydrophilicity (Cheng XLogP3):
Charge: 0.0
Number of H-Bond Donors: 6.0
Number of H-Bond Acceptors: 9.0
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula: C66H90N6O9
M / g/mol: 1111.4556
Complexity: 1890.0
Number of Conformers:

Identifiers

  • Tags: aromatic, typical host
  • Name: Triphenyleno[2,3-d:6,7-d':10,11-d'']tris([1,3]dioxole)-tris(bicyclo[3.3.1]nonanyl)hexylurea
  • Preferred Abbreviation: Triphenylenol-tris([1,3]dioxole)-tris(bicyclo[3.3.1]nonanyl)hexylurea
  • IUPAC Name:
  • CAS:
  • CID: -197
  • InChiKey: UUCRJIPSPFSQNV-UHFFFAOYSA-N
  • InChi: InChI=1S/C66H90N6O9/c1-4-7-10-13-34-67-58(73)70-61-28-16-22-43(23-17-29-61)64(61)76-52-37-46-47(38-53(52)77-64)49-40-55-57(81-66(79-55)45-26-20-32-63(66,33-21-27-45)72-60(75)69-36-15-12-9-6-3)42-51(49)50-41-56-54(39-48(46)50)78-65(80-56)44-24-18-30-62(65,31-19-25-44)71-59(74)68-35-14-11-8-5-2/h37-45H,4-36H2,1-3H3,(H2,67,70,73)(H2,68,71,74)(H2,69,72,75)
  • CanoSmiles: CCCCCCNC(=O)NC12CCCC(C32Oc2c(O3)cc3c(c2)c2cc4OC5(Oc4cc2c2c3cc3OC4(Oc3c2)C2CCCC4(CCC2)NC(=O)NCCCCCC)C2CCCC5(CCC2)NC(=O)NCCCCCC)CCC1
  • IsoSmiles: CCCCCCNC(=O)NC12CCCC(C13OC4=C(O3)C=C5C(=C4)C6=CC7=C(C=C6C8=CC9=C(C=C58)OC1(O9)C3CCCC1(CCC3)NC(=O)NCCCCCC)OC1(O7)C3CCCC1(CCC3)NC(=O)NCCCCCC)CCC2