bis(acetonitrile);octakis(2,6-dipyridin-2-ylpyridine);octakis(palladium(2+));dodecahexafluorophosphate;tetranitrate

C124H94F72N30O12P12Pd8 — CID 139073110

IUPACbis(acetonitrile);octakis(2,6-dipyridin-2-ylpyridine);octakis(palladium(2+));dodecahexafluorophosphate;tetranitrate
SMILESCC#N.CC#N.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Pd+2].[Pd+2].[Pd+2].[Pd+2].[Pd+2].[Pd+2].[Pd+2].[Pd+2].c1ccc(-c2cccc(-c3ccccn3)n2)nc1.c1ccc(-c2cccc(-c3ccccn3)n2)nc1.c1ccc(-c2cccc(-c3ccccn3)n2)nc1.c1ccc(-c2cccc(-c3ccccn3)n2)nc1.c1ccc(-c2cccc(-c3ccccn3)n2)nc1.c1ccc(-c2cccc(-c3ccccn3)n2)nc1.c1ccc(-c2cccc(-c3ccccn3)n2)nc1.c1ccc(-c2cccc(-c3ccccn3)n2)nc1
InChIInChI=1S/8C15H11N3.2C2H3N.12F6P.4NO3.8Pd/c8*1-3-10-16-12(6-1)14-8-5-9-15(18-14)13-7-2-4-11-17-13;2*1-2-3;12*1-7(2,3,4,5)6;4*2-1(3)4;;;;;;;;/h8*1-11H;2*1H3;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;16*-1;8*+2
InChIKeyFIHPAHOSUCMGAB-UHFFFAOYSA-N
MW4787.22 g/mol
LogP66.32
Rot. Bonds16

About bis(acetonitrile);octakis(2,6-dipyridin-2-ylpyridine);octakis(palladium(2+));dodecahexafluorophosphate;tetranitrate

bis(acetonitrile);octakis(2,6-dipyridin-2-ylpyridine);octakis(palladium(2+));dodecahexafluorophosphate;tetranitrate (PubChem CID 139073110) has the molecular formula C124H94F72N30O12P12Pd8 and a molecular weight of 4787.22 g/mol. Its IUPAC name is bis(acetonitrile);octakis(2,6-dipyridin-2-ylpyridine);octakis(palladium(2+));dodecahexafluorophosphate;tetranitrate.

Molecular Properties

Compound Namebis(acetonitrile);octakis(2,6-dipyridin-2-ylpyridine);octakis(palladium(2+));dodecahexafluorophosphate;tetranitrate
PubChem CID139073110
Molecular FormulaC124H94F72N30O12P12Pd8
Molecular Weight4787.22 g/mol
Exact Mass4781.56
IUPAC Namebis(acetonitrile);octakis(2,6-dipyridin-2-ylpyridine);octakis(palladium(2+));dodecahexafluorophosphate;tetranitrate
SMILESCC#N.CC#N.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Pd+2].[Pd+2].[Pd+2].[Pd+2].[Pd+2].[Pd+2].[Pd+2].[Pd+2].c1ccc(-c2cccc(-c3ccccn3)n2)nc1.c1ccc(-c2cccc(-c3ccccn3)n2)nc1.c1ccc(-c2cccc(-c3ccccn3)n2)nc1.c1ccc(-c2cccc(-c3ccccn3)n2)nc1.c1ccc(-c2cccc(-c3ccccn3)n2)nc1.c1ccc(-c2cccc(-c3ccccn3)n2)nc1.c1ccc(-c2cccc(-c3ccccn3)n2)nc1.c1ccc(-c2cccc(-c3ccccn3)n2)nc1
InChIInChI=1S/8C15H11N3.2C2H3N.12F6P.4NO3.8Pd/c8*1-3-10-16-12(6-1)14-8-5-9-15(18-14)13-7-2-4-11-17-13;2*1-2-3;12*1-7(2,3,4,5)6;4*2-1(3)4;;;;;;;;/h8*1-11H;2*1H3;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;16*-1;8*+2
InChIKeyFIHPAHOSUCMGAB-UHFFFAOYSA-N
XLogP66.32
TPSA621.74 Ų
H-Bond Donors
H-Bond Acceptors38
Rotatable Bonds16
Heavy Atoms258
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004787.22
LogP ≤ 566.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1038

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Related Compounds

Hexakis(acetonitrile);tetrakis(2,6-dipyridin-2-ylpyridine);tetrakis(rhodium);tetrakis(trifluoromethanesulfonate)
CID 139106827
Tetrakis(acetonitrile);bis(2,6-dipyridin-2-ylpyridine);bis(rhodium(2+));tetrakis(trifluoromethanesulfonate)
CID 139106828
Tris(acetonitrile);bis(erbium(3+));bis(1,4,7,10-tetrakis(pyridin-2-ylmethyl)-1,4,7,10-tetrazacyclododecane);hexakis(trifluoromethanesulfonate)
CID 139132379
Tris(acetonitrile);bis(terbium(3+));bis(1,4,7,10-tetrakis(pyridin-2-ylmethyl)-1,4,7,10-tetrazacyclododecane);hexakis(trifluoromethanesulfonate)
CID 139132380
[Mn2III,IV(O)2(terpy)2(CF3CO2)2](ClO4).CH3CN
CID 139132892
Bis(bis(trifluoromethylsulfonyl)azanide);bis(2,6-dipyridin-2-ylpyridine);bis(palladium(2+));dinitrate
CID 139149293
(La(tpen)(OH))2(Otf)4.3CH3CN
CID 139152416
Cerium(3+);bis(2,6-dipyridin-2-ylpyridine);tris(trifluoromethanesulfonate)
CID 139153054
Tetrakis(acetonitrile);bis(2,6-dipyridin-2-ylpyridine);bis(rhodium(3+));tetrakis(trifluoromethanesulfonate);peroxide
CID 139157903
Dicopper;acetonitrile;2,6-bis[5-(trifluoromethyl)pyrazol-1-id-3-yl]pyridine;bis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)
CID 139160035
Acetonitrile;chromium(3+);2,6-dipyridin-2-ylpyridine;2,3,5,6-tetrapyridin-2-ylpyrazine;tris(trifluoromethanesulfonate)
CID 139171097
bis(acetonitrile);bis(iron(3+));phenyl-[4-phenylazanidyl-3,6-bis(phenylimino)cyclohexa-1,4-dien-1-yl]azanide;bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);bis(trifluoromethanesulfonate)
CID 168333288

Frequently Asked Questions

What is the IUPAC name of bis(acetonitrile);octakis(2,6-dipyridin-2-ylpyridine);octakis(palladium(2+));dodecahexafluorophosphate;tetranitrate?
The IUPAC name of bis(acetonitrile);octakis(2,6-dipyridin-2-ylpyridine);octakis(palladium(2+));dodecahexafluorophosphate;tetranitrate (CID 139073110) is bis(acetonitrile);octakis(2,6-dipyridin-2-ylpyridine);octakis(palladium(2+));dodecahexafluorophosphate;tetranitrate.
What is the SMILES notation for bis(acetonitrile);octakis(2,6-dipyridin-2-ylpyridine);octakis(palladium(2+));dodecahexafluorophosphate;tetranitrate?
The canonical SMILES for bis(acetonitrile);octakis(2,6-dipyridin-2-ylpyridine);octakis(palladium(2+));dodecahexafluorophosphate;tetranitrate is CC#N.CC#N.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Pd+2].[Pd+2].[Pd+2].[Pd+2].[Pd+2].[Pd+2].[Pd+2].[Pd+2].c1ccc(-c2cccc(-c3ccccn3)n2)nc1.c1ccc(-c2cccc(-c3ccccn3)n2)nc1.c1ccc(-c2cccc(-c3ccccn3)n2)nc1.c1ccc(-c2cccc(-c3ccccn3)n2)nc1.c1ccc(-c2cccc(-c3ccccn3)n2)nc1.c1ccc(-c2cccc(-c3ccccn3)n2)nc1.c1ccc(-c2cccc(-c3ccccn3)n2)nc1.c1ccc(-c2cccc(-c3ccccn3)n2)nc1.
What is the InChIKey of bis(acetonitrile);octakis(2,6-dipyridin-2-ylpyridine);octakis(palladium(2+));dodecahexafluorophosphate;tetranitrate?
The InChIKey is FIHPAHOSUCMGAB-UHFFFAOYSA-N. The full InChI is InChI=1S/8C15H11N3.2C2H3N.12F6P.4NO3.8Pd/c8*1-3-10-16-12(6-1)14-8-5-9-15(18-14)13-7-2-4-11-17-13;2*1-2-3;12*1-7(2,3,4,5)6;4*2-1(3)4;;;;;;;;/h8*1-11H;2*1H3;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;16*-1;8*+2.
What are the key properties of bis(acetonitrile);octakis(2,6-dipyridin-2-ylpyridine);octakis(palladium(2+));dodecahexafluorophosphate;tetranitrate?
bis(acetonitrile);octakis(2,6-dipyridin-2-ylpyridine);octakis(palladium(2+));dodecahexafluorophosphate;tetranitrate has a molecular weight of 4787.22 g/mol, XLogP of 66.32, 16 rotatable bonds, 0 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for bis(acetonitrile);octakis(2,6-dipyridin-2-ylpyridine);octakis(palladium(2+));dodecahexafluorophosphate;tetranitrate is sourced from PubChem (CID 139073110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).