octakis(palladium(2+));octakis(1,10-phenanthroline);octakis(trifluoromethanesulfonate);octaacetate;dihydrate

C120H92F24N16O42Pd8S8 — CID 139097437

IUPACoctakis(palladium(2+));octakis(1,10-phenanthroline);octakis(trifluoromethanesulfonate);octaacetate;dihydrate
SMILESCC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].O.O.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Pd+2].[Pd+2].[Pd+2].[Pd+2].[Pd+2].[Pd+2].[Pd+2].[Pd+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/8C12H8N2.8C2H4O2.8CHF3O3S.2H2O.8Pd/c8*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;8*1-2(3)4;8*2-1(3,4)8(5,6)7;;;;;;;;;;/h8*1-8H;8*1H3,(H,3,4);8*(H,5,6,7);2*1H2;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;;;;;;;8*+2/p-16
InChIKeyIEJCFDVRXBXSCW-UHFFFAOYSA-A
MW3993.97 g/mol
LogP11.06
Rot. Bonds

About octakis(palladium(2+));octakis(1,10-phenanthroline);octakis(trifluoromethanesulfonate);octaacetate;dihydrate

octakis(palladium(2+));octakis(1,10-phenanthroline);octakis(trifluoromethanesulfonate);octaacetate;dihydrate (PubChem CID 139097437) has the molecular formula C120H92F24N16O42Pd8S8 and a molecular weight of 3993.97 g/mol. Its IUPAC name is octakis(palladium(2+));octakis(1,10-phenanthroline);octakis(trifluoromethanesulfonate);octaacetate;dihydrate.

Molecular Properties

Compound Nameoctakis(palladium(2+));octakis(1,10-phenanthroline);octakis(trifluoromethanesulfonate);octaacetate;dihydrate
PubChem CID139097437
Molecular FormulaC120H92F24N16O42Pd8S8
Molecular Weight3993.97 g/mol
Exact Mass3987.52
IUPAC Nameoctakis(palladium(2+));octakis(1,10-phenanthroline);octakis(trifluoromethanesulfonate);octaacetate;dihydrate
SMILESCC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].O.O.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Pd+2].[Pd+2].[Pd+2].[Pd+2].[Pd+2].[Pd+2].[Pd+2].[Pd+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/8C12H8N2.8C2H4O2.8CHF3O3S.2H2O.8Pd/c8*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;8*1-2(3)4;8*2-1(3,4)8(5,6)7;;;;;;;;;;/h8*1-8H;8*1H3,(H,3,4);8*(H,5,6,7);2*1H2;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;;;;;;;8*+2/p-16
InChIKeyIEJCFDVRXBXSCW-UHFFFAOYSA-A
XLogP11.06
TPSA1047.88 Ų
H-Bond Donors
H-Bond Acceptors56
Rotatable Bonds
Heavy Atoms218
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003993.97
LogP ≤ 511.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1056

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Related Compounds

Tris(1,10-phenanthroline-kappa^2^N,N')iron(II) bis[bis(trifluoromethylsulfonyl)imide] monohydrate
CID 139087157
Bis(2,9-dimethyl-1,10-phenanthroline);bis(palladium(2+));bis(trifluoromethanesulfonate);diacetate
CID 139104332
[Cr(phen)3](OTf)2
CID 139137425
Copper;bis(copper(1+));bis(cyclopentane-1,2,3,4,5-pentone);pentakis(1,10-phenanthroline);bis(trifluoromethanesulfonate)
CID 139154642
Chromium(3+);bis(1,10-phenanthroline);quinoxalino[2,3-f][1,10]phenanthroline;tris(trifluoromethanesulfonate)
CID 139161598
Chromium(3+);11,12-difluoroquinoxalino[2,3-f][1,10]phenanthroline;bis(1,10-phenanthroline);tris(trifluoromethanesulfonate)
CID 139161599
(PHEN)3-LiTFSI
CID 168302466
Oxidanium;ZINC;9-[6-[6-(6-acridin-9-yl-2-pyridinyl)-2-pyridinyl]-2-pyridinyl]acridine;1,10-phenanthroline;bis(trifluoromethanesulfonate)
CID 168333098
bis(N,N'-dimethyl-N,N'-di(quinolin-8-yl)propane-1,3-diamine);bis(iron(4+));tetrakis(trifluoromethanesulfonate)
CID 168336993
[Eu(BTrzPhen)2](OTf)3
CID 168350642
Cerium;tris(2-(2,3-dihydropyridin-2-yl)-2,3-dihydropyridine);europium;europium(2+);europium(3+);bis(1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one);4-hydroxypent-3-en-2-one;tris(1,10-phenanthroline);terbium;terbium(3+);octachloride
CID 157166475
Cerium;tetrakis(2-(2,3-dihydropyridin-2-yl)-2,3-dihydropyridine);europium;heptakis(1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one);tris(1,10-phenanthroline);terbium
CID 157432516

Frequently Asked Questions

What is the IUPAC name of octakis(palladium(2+));octakis(1,10-phenanthroline);octakis(trifluoromethanesulfonate);octaacetate;dihydrate?
The IUPAC name of octakis(palladium(2+));octakis(1,10-phenanthroline);octakis(trifluoromethanesulfonate);octaacetate;dihydrate (CID 139097437) is octakis(palladium(2+));octakis(1,10-phenanthroline);octakis(trifluoromethanesulfonate);octaacetate;dihydrate.
What is the SMILES notation for octakis(palladium(2+));octakis(1,10-phenanthroline);octakis(trifluoromethanesulfonate);octaacetate;dihydrate?
The canonical SMILES for octakis(palladium(2+));octakis(1,10-phenanthroline);octakis(trifluoromethanesulfonate);octaacetate;dihydrate is CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].O.O.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Pd+2].[Pd+2].[Pd+2].[Pd+2].[Pd+2].[Pd+2].[Pd+2].[Pd+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of octakis(palladium(2+));octakis(1,10-phenanthroline);octakis(trifluoromethanesulfonate);octaacetate;dihydrate?
The InChIKey is IEJCFDVRXBXSCW-UHFFFAOYSA-A. The full InChI is InChI=1S/8C12H8N2.8C2H4O2.8CHF3O3S.2H2O.8Pd/c8*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;8*1-2(3)4;8*2-1(3,4)8(5,6)7;;;;;;;;;;/h8*1-8H;8*1H3,(H,3,4);8*(H,5,6,7);2*1H2;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;;;;;;;8*+2/p-16.
What are the key properties of octakis(palladium(2+));octakis(1,10-phenanthroline);octakis(trifluoromethanesulfonate);octaacetate;dihydrate?
octakis(palladium(2+));octakis(1,10-phenanthroline);octakis(trifluoromethanesulfonate);octaacetate;dihydrate has a molecular weight of 3993.97 g/mol, XLogP of 11.06, 0 rotatable bonds, 0 hydrogen bond donors, and 56 hydrogen bond acceptors.
Where does this data come from?
All data for octakis(palladium(2+));octakis(1,10-phenanthroline);octakis(trifluoromethanesulfonate);octaacetate;dihydrate is sourced from PubChem (CID 139097437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).