bis(N-(4-(pyridin-2-yl)benzyl)butan-1-aminium)(2,2′-bipyridine)iridium(I) | SBID = 2095 | Compound | Custom Molecule

Struc Structure

Download Image Download CDX

Molecular Properties

Interactions: 2
PubChem TPSA/Å2:
Ertl TPSA/Å2:
Hydrophilicity (PubChem XLogP):
Hydrophilicity (Cheng XLogP3):
Charge: 3.0
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: C42H50IrN6+++
M / g/mol: 831.1036
Complexity:
Number of Conformers:

Identifiers

  • Tags: typical guest, charged
  • Name: bis(N-(4-(pyridin-2-yl)benzyl)butan-1-aminium)(2,2′-bipyridine)iridium(I)
  • Preferred Abbreviation: [Ir(ppy-CH2NH2Bu)2(bpy)]3+
  • IUPAC Name:
  • CAS:
  • CID: -917
  • InChiKey: JGWLQJYSDUSUAG-UHFFFAOYSA-P
  • InChi: InChI=1S/2C16H20N2.C10H8N2.Ir/c2*1-2-3-11-17-13-14-7-9-15(10-8-14)16-6-4-5-12-18-16;1-3-7-11-9(5-1)10-6-2-4-8-12-10;/h2*4-10,12,17H,2-3,11,13H2,1H3;1-8H;/q;;;+1/p+2
  • CanoSmiles: c1ccc(nc1)c1ccccn1.CCCC[NH2+]Cc1ccc(cc1)c1ccccn1.CCCC[NH2+]Cc1ccc(cc1)c1ccccn1.[Ir+]
  • IsoSmiles: CCCC[NH2+]CC(C=C1)=CC=C1C2=CC=CC=N2.CCCC[NH2+]CC(C=C3)=CC=C3C4=CC=CC=N4.C5(C6=NC=CC=C6)=NC=CC=C5.[Ir+]