[{Ru(phen)2}2bb5] 4 | SBID = 2091 | 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: 4.0
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: C75H60N12Ru2++++
M / g/mol: 1331.4993
Complexity:
Number of Conformers:

Identifiers

  • Tags: typical guest, charged
  • Name: [{Ru(phen)2}2bb5] 4
  • Preferred Abbreviation: [{Ru(phen)2}2bb5] 4
  • IUPAC Name:
  • CAS:
  • CID: -913
  • InChiKey: YHRUJUMMNHPNHJ-UHFFFAOYSA-N
  • InChi: InChI=1S/C27H28N4.4C12H8N2.2Ru/c1-20-8-12-28-24(16-20)26-18-22(10-14-30-26)6-4-3-5-7-23-11-15-31-27(19-23)25-17-21(2)9-13-29-25;4*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;;/h8-19H,3-7H2,1-2H3;4*1-8H;;/q;;;;;2*+2
  • CanoSmiles: c1ccc2c(n1)c1ncccc1cc2.c1ccc2c(n1)c1ncccc1cc2.c1ccc2c(n1)c1ncccc1cc2.c1ccc2c(n1)c1ncccc1cc2.Cc1ccnc(c1)c1nccc(c1)CCCCCc1ccnc(c1)c1nccc(c1)C.[Ru+2][Ru+2]
  • IsoSmiles: CC1=CC(C2=CC(CCCCCC3=CC(C4=CC(C)=CC=N4)=NC=C3)=CC=N2)=NC=C1.[Ru+2][Ru+2].C5(C(N=CC=C6)=C6C=C7)=C7C=CC=N5.C8(C(N=CC=C9)=C9C=C%10)=C%10C=CC=N8.C%11(C(N=CC=C%12)=C%12C=C%13)=C%13C=CC=N%11.C%14(C(N=CC=C%15)=C%15C=C%16)=C%16C=CC=N%14