1,1',1''-((benzene-1,3,5-triyltris(oxy))tris(benzene-4,1-diyl))tris(N-benzylmethanaminium) | SBID = 751 | Compound | Custom Molecule

Struc Structure

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Molecular Properties

Interactions: 3
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: 3.0
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula: C48H48F18N3O3P3
M / g/mol: 1149.82
Complexity:
Number of Conformers:

Identifiers

  • Tags: aromatic, typical guest, charged
  • Name: 1,1',1''-((benzene-1,3,5-triyltris(oxy))tris(benzene-4,1-diyl))tris(N-benzylmethanaminium)
  • Preferred Abbreviation: 1,1',1''-((benzene-1,1,1',1''-((benzene-1,3,5-triyltris(oxy))tris(benzene-4,1-diyl))tris(N-benzylmethanaminium)
  • IUPAC Name:
  • CAS:
  • CID: -214
  • InChiKey: CUZLMFMPPUFCHV-UHFFFAOYSA-Q
  • InChi: InChI=1S/C48H45N3O3.3F6P/c1-4-10-37(11-5-1)31-49-34-40-16-22-43(23-17-40)52-46-28-47(53-44-24-18-41(19-25-44)35-50-32-38-12-6-2-7-13-38)30-48(29-46)54-45-26-20-42(21-27-45)36-51-33-39-14-8-3-9-15-39;3*1-7(2,3,4,5)6/h1-30,49-51H,31-36H2;;;/q;3*-1/p+3
  • CanoSmiles: F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.C1(C[NH2+]CC2=CC=C(OC3=CC(OC(C=C4)=CC=C4C[NH2+]CC5=CC=CC=C5)=CC(OC(C=C6)=CC=C6C[NH2+]CC7=CC=CC=C7)=C3)C=C2)=CC=CC=C1
  • IsoSmiles: F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.C1(C[NH2+]CC2=CC=C(OC3=CC(OC(C=C4)=CC=C4C[NH2+]CC5=CC=CC=C5)=CC(OC(C=C6)=CC=C6C[NH2+]CC7=CC=CC=C7)=C3)C=C2)=CC=CC=C1