2,9-dibenzylanthra[2,1,9-def:6,5,10-d'e'f']diisoquinoline-2,9-diium dibromide | SBID = 2202 | Compound | Custom Molecule

Struc Structure

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Molecular Properties

Interactions: 18
PubChem TPSA/Å2:
Ertl TPSA/Å2: 7.76
Hydrophilicity (PubChem XLogP):
Hydrophilicity (Cheng XLogP3): 11.39
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: C38H26Br2N2
M / g/mol: 670.43444
Complexity:
Number of Conformers:

Identifiers

  • Tags:
  • Name: 2,9-dibenzylanthra[2,1,9-def:6,5,10-d'e'f']diisoquinoline-2,9-diium dibromide
  • Preferred Abbreviation: BDPP
  • IUPAC Name:
  • CAS:
  • CID: -973
  • InChiKey: MPRFEHQKKPIDJT-UHFFFAOYSA-L
  • InChi: InChI=1S/C38H26N2.2BrH/c1-3-7-25(8-4-1)19-39-21-27-11-15-31-33-17-13-29-23-40(20-26-9-5-2-6-10-26)24-30-14-18-34(38(33)36(29)30)32-16-12-28(22-39)35(27)37(31)32;;/h1-18,21-24H,19-20H2;2*1H/q+2;;/p-2
  • CanoSmiles: c1ccc(cc1)C[n+]1cc2ccc3c4c2c(c1)ccc4c1c2c3ccc3c2c(cc1)c[n+](c3)Cc1ccccc1.[Br-].[Br-]
  • IsoSmiles: C12=C(C=CC3=C4C(C=C5)=C[N+](CC6=CC=CC=C6)=C3)C4=C5C(C=CC7=C[N+](CC8=CC=CC=C8)=C9)=C1C7=C9C=C2.[Br-].[Br-]