Triphenyleno[2,3-d:6,7-d':10,11-d'']tris([1,3]dioxole)-trisbicyclo[3.3.1]nonanyl)carbamate | SBID = 721 | Compound | Custom Molecule

Struc Structure

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Molecular Properties

Interactions: 1
PubChem TPSA/Å2:
Ertl TPSA/Å2:
Hydrophilicity (PubChem XLogP):
Hydrophilicity (Cheng XLogP3):
Charge: 0.0
Number of H-Bond Donors: 3.0
Number of H-Bond Acceptors: 15.0
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula: C69H69N3O12
M / g/mol: 1132.29906
Complexity:
Number of Conformers:

Identifiers

  • Tags: aromatic, typical host
  • Name: Triphenyleno[2,3-d:6,7-d':10,11-d'']tris([1,3]dioxole)-trisbicyclo[3.3.1]nonanyl)carbamate
  • Preferred Abbreviation: Triphenylenoltris([1,3]dioxole)-trisbicyclo[3.3.1]nonanyl)carbamate
  • IUPAC Name:
  • CAS:
  • CID: -206
  • InChiKey: XJBWUJFXXGECTK-UHFFFAOYSA-N
  • InChi: InChI=1S/C69H69N3O12/c73-61(76-40-44-15-4-1-5-16-44)70-64-27-10-21-43(26-32-64)39-67(64)79-55-33-49-50(34-56(55)80-67)52-36-58-60(84-69(82-58)48-24-13-30-66(69,31-14-25-48)72-63(75)78-42-46-19-8-3-9-20-46)38-54(52)53-37-59-57(35-51(49)53)81-68(83-59)47-22-11-28-65(68,29-12-23-47)71-62(74)77-41-45-17-6-2-7-18-45/h1-9,15-20,33-38,43,47-48H,10-14,21-32,39-42H2,(H,70,73)(H,71,74)(H,72,75)
  • CanoSmiles: O=C(NC12CCC[C@H](CC1)C[C@@]12Oc2c(O1)cc1c(c2)c2cc3O[C@]4(Oc3cc2c2c1cc1O[C@@]3(Oc1c2)[C@@H]1CCC[C@]3(CCC1)NC(=O)OCc1ccccc1)[C@@H]1CCCC4(CCC1)NC(=O)OCc1ccccc1)OCc1ccccc1
  • IsoSmiles: O=C(OCC1=CC=CC=C1)N[C@]23[C@@](O4)([C@@H](CCC3)CCC2)OC(C4=C5)=CC6=C5C(C=C(O[C@]7(C(CCC8)(NC(OCC9=CC=CC=C9)=O)CC[C@@H]8C7)O%10)C%10=C%11)=C%11C%12=C6C=C%13C(O[C@@]%14([C@H]%15CCCC%14(NC(OCC%16=CC=CC=C%16)=O)CCC%15)O%13)=C%12