4-(2,7-di-tert-butyl-9,9-dimethyl-5-(3-(pyridin-2-yl)-5-(pyridin-3-yl)phenyl)-9H-xanthen-4-yl)benzoate-platinum(II) chlorid | SBID = 2339 | Compound | Custom Molecule

Struc Structure

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Molecular Properties

Interactions: 1
PubChem TPSA/Å2:
Ertl TPSA/Å2: 49.36
Hydrophilicity (PubChem XLogP):
Hydrophilicity (Cheng XLogP3): 13.76
Charge: -1.0
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: C46H42ClN2O3Pt-
M / g/mol: 901.368280000001
Complexity:
Number of Conformers:

Identifiers

  • Tags:
  • Name: 4-(2,7-di-tert-butyl-9,9-dimethyl-5-(3-(pyridin-2-yl)-5-(pyridin-3-yl)phenyl)-9H-xanthen-4-yl)benzoate-platinum(II) chlorid
  • Preferred Abbreviation: cyclometalated [N,C,N-Pt(II)] framework
  • IUPAC Name:
  • CAS:
  • CID: -980
  • InChiKey: XWNIVNJNXFGWOJ-UHFFFAOYSA-L
  • InChi: InChI=1S/C46H43N2O3.ClH.Pt/c1-44(2,3)34-23-36(28-14-16-29(17-15-28)43(49)50)41-38(25-34)46(7,8)39-26-35(45(4,5)6)24-37(42(39)51-41)32-20-31(30-12-11-18-47-27-30)21-33(22-32)40-13-9-10-19-48-40;;/h9-20,22-27H,1-8H3,(H,49,50);1H;/q;;+1/p-2
  • CanoSmiles: [O-]C(=O)c1ccc(cc1)c1cc(cc2c1Oc1c(cc(cc1C2(C)C)C(C)(C)C)c1cc2C3=C[N](=CC=C3)[Pt]3(c2c(c1)C1=[N]3C=CC=C1)Cl)C(C)(C)C
  • IsoSmiles: CC(C)(C)C1=CC2=C(C(C3=CC4=C([Pt]5(Cl)[N]6=C4C=CC=C6)C(C7=C[N]5=CC=C7)=C3)=C1)OC8=C(C9=CC=C(C([O-])=O)C=C9)C=C(C(C)(C)C)C=C8C2(C)C