ExBox.4Cl | SBID = 2356 | Compound | Custom Molecule

Struc Structure

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Molecular Properties

Interactions: 4
PubChem TPSA/Å2:
Ertl TPSA/Å2: 15.52
Hydrophilicity (PubChem XLogP):
Hydrophilicity (Cheng XLogP3): 12.33
Charge: 0.0
Number of H-Bond Donors: 0.0
Number of H-Bond Acceptors: 0.0
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula: C48H40Cl4N4
M / g/mol: 814.67
Complexity:
Number of Conformers:

Identifiers

  • Tags:
  • Name: ExBox.4Cl
  • Preferred Abbreviation: ExBox.4Cl
  • IUPAC Name:
  • CAS:
  • CID: -983
  • InChiKey: VXVMYUHLZXHUHQ-UHFFFAOYSA-J
  • InChi: InChI=1S/C48H40N4.4ClH/c1-2-38-4-3-37(1)33-49-25-17-45(18-26-49)41-9-11-43(12-10-41)47-21-29-51(30-22-47)35-39-5-7-40(8-6-39)36-52-31-23-48(24-32-52)44-15-13-42(14-16-44)46-19-27-50(34-38)28-20-46;;;;/h1-32H,33-36H2;4*1H/q+4;;;;/p-4
  • CanoSmiles: c1cc2ccc1C[n+]1ccc(-c3ccc(-c4cc[n+](cc4)Cc4ccc(C[n+]5ccc(-c6ccc(-c7cc[n+](C2)cc7)cc6)cc5)cc4)cc3)cc1.[Cl-].[Cl-].[Cl-].[Cl-]
  • IsoSmiles: C1(C2=CC=C(C3=CC=[N+](CC4=CC=C(C5)C=C4)C=C3)C=C2)=CC=[N+](CC6=CC=C(C[N+]7=CC=C(C8=CC=C(C9=CC=[N+]5C=C9)C=C8)C=C7)C=C6)C=C1.[Cl-].[Cl-].[Cl-].[Cl-]