acetic acid;acetonitrile;pentakis(benzo[h]quinolin-10-yl-(4-methylphenyl)sulfonylazanide);carbanide;chloropalladium(1+);fluoropalladium(1+);(4-methylphenyl)sulfonyl-(2-pyridin-2-ylphenyl)azanide;tris(palladium);palladium(2+);heptakis(pyridine);bis(trifluoroborane);difluoride

C158H135B2ClF9N20O14Pd6S6-5 — CID 161105047

IUPACacetic acid;acetonitrile;pentakis(benzo[h]quinolin-10-yl-(4-methylphenyl)sulfonylazanide);carbanide;chloropalladium(1+);fluoropalladium(1+);(4-methylphenyl)sulfonyl-(2-pyridin-2-ylphenyl)azanide;tris(palladium);palladium(2+);heptakis(pyridine);bis(trifluoroborane);difluoride
SMILESCC#N.CC(=O)O.Cc1ccc(S(=O)(=O)[N-]c2cccc3ccc4cccnc4c23)cc1.Cc1ccc(S(=O)(=O)[N-]c2cccc3ccc4cccnc4c23)cc1.Cc1ccc(S(=O)(=O)[N-]c2cccc3ccc4cccnc4c23)cc1.Cc1ccc(S(=O)(=O)[N-]c2cccc3ccc4cccnc4c23)cc1.Cc1ccc(S(=O)(=O)[N-]c2cccc3ccc4cccnc4c23)cc1.Cc1ccc(S(=O)(=O)[N-]c2ccccc2-c2ccccn2)cc1.Cl[Pd+].FB(F)F.FB(F)F.F[Pd+].[CH3-].[F-].[F-].[Pd+2].[Pd].[Pd].[Pd].c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1
InChIInChI=1S/5C20H15N2O2S.C18H15N2O2S.7C5H5N.C2H3N.C2H4O2.CH3.2BF3.ClH.3FH.6Pd/c5*1-14-7-11-17(12-8-14)25(23,24)22-18-6-2-4-15-9-10-16-5-3-13-21-20(16)19(15)18;1-14-9-11-15(12-10-14)23(21,22)20-18-8-3-2-6-16(18)17-7-4-5-13-19-17;7*1-2-4-6-5-3-1;1-2-3;1-2(3)4;;2*2-1(3)4;;;;;;;;;;/h5*2-13H,1H3;2-13H,1H3;7*1-5H;1H3;1H3,(H,3,4);1H3;;;4*1H;;;;;;/q6*-1;;;;;;;;;;-1;;;;;;;;;;3*+2/p-4
InChIKeyUYSFDTZNWBQDOC-UHFFFAOYSA-J
MW3596.92 g/mol
LogP35.41
Rot. Bonds19

About acetic acid;acetonitrile;pentakis(benzo[h]quinolin-10-yl-(4-methylphenyl)sulfonylazanide);carbanide;chloropalladium(1+);fluoropalladium(1+);(4-methylphenyl)sulfonyl-(2-pyridin-2-ylphenyl)azanide;tris(palladium);palladium(2+);heptakis(pyridine);bis(trifluoroborane);difluoride

acetic acid;acetonitrile;pentakis(benzo[h]quinolin-10-yl-(4-methylphenyl)sulfonylazanide);carbanide;chloropalladium(1+);fluoropalladium(1+);(4-methylphenyl)sulfonyl-(2-pyridin-2-ylphenyl)azanide;tris(palladium);palladium(2+);heptakis(pyridine);bis(trifluoroborane);difluoride (PubChem CID 161105047) has the molecular formula C158H135B2ClF9N20O14Pd6S6-5 and a molecular weight of 3596.92 g/mol. Its IUPAC name is acetic acid;acetonitrile;pentakis(benzo[h]quinolin-10-yl-(4-methylphenyl)sulfonylazanide);carbanide;chloropalladium(1+);fluoropalladium(1+);(4-methylphenyl)sulfonyl-(2-pyridin-2-ylphenyl)azanide;tris(palladium);palladium(2+);heptakis(pyridine);bis(trifluoroborane);difluoride.

Molecular Properties

Compound Nameacetic acid;acetonitrile;pentakis(benzo[h]quinolin-10-yl-(4-methylphenyl)sulfonylazanide);carbanide;chloropalladium(1+);fluoropalladium(1+);(4-methylphenyl)sulfonyl-(2-pyridin-2-ylphenyl)azanide;tris(palladium);palladium(2+);heptakis(pyridine);bis(trifluoroborane);difluoride
PubChem CID161105047
Molecular FormulaC158H135B2ClF9N20O14Pd6S6-5
Molecular Weight3596.92 g/mol
Exact Mass3591.28
IUPAC Nameacetic acid;acetonitrile;pentakis(benzo[h]quinolin-10-yl-(4-methylphenyl)sulfonylazanide);carbanide;chloropalladium(1+);fluoropalladium(1+);(4-methylphenyl)sulfonyl-(2-pyridin-2-ylphenyl)azanide;tris(palladium);palladium(2+);heptakis(pyridine);bis(trifluoroborane);difluoride
SMILESCC#N.CC(=O)O.Cc1ccc(S(=O)(=O)[N-]c2cccc3ccc4cccnc4c23)cc1.Cc1ccc(S(=O)(=O)[N-]c2cccc3ccc4cccnc4c23)cc1.Cc1ccc(S(=O)(=O)[N-]c2cccc3ccc4cccnc4c23)cc1.Cc1ccc(S(=O)(=O)[N-]c2cccc3ccc4cccnc4c23)cc1.Cc1ccc(S(=O)(=O)[N-]c2cccc3ccc4cccnc4c23)cc1.Cc1ccc(S(=O)(=O)[N-]c2ccccc2-c2ccccn2)cc1.Cl[Pd+].FB(F)F.FB(F)F.F[Pd+].[CH3-].[F-].[F-].[Pd+2].[Pd].[Pd].[Pd].c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1
InChIInChI=1S/5C20H15N2O2S.C18H15N2O2S.7C5H5N.C2H3N.C2H4O2.CH3.2BF3.ClH.3FH.6Pd/c5*1-14-7-11-17(12-8-14)25(23,24)22-18-6-2-4-15-9-10-16-5-3-13-21-20(16)19(15)18;1-14-9-11-15(12-10-14)23(21,22)20-18-8-3-2-6-16(18)17-7-4-5-13-19-17;7*1-2-4-6-5-3-1;1-2-3;1-2(3)4;;2*2-1(3)4;;;;;;;;;;/h5*2-13H,1H3;2-13H,1H3;7*1-5H;1H3;1H3,(H,3,4);1H3;;;4*1H;;;;;;/q6*-1;;;;;;;;;;-1;;;;;;;;;;3*+2/p-4
InChIKeyUYSFDTZNWBQDOC-UHFFFAOYSA-J
XLogP35.41
TPSA518.10 Ų
H-Bond Donors1
H-Bond Acceptors27
Rotatable Bonds19
Heavy Atoms216
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003596.92
LogP ≤ 535.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze acetic acid;acetonitrile;pentakis(benzo[h]quinolin-10-yl-(4-methylphenyl)sulfonylazanide);carbanide;chloropalladium(1+);fluoropalladium(1+);(4-methylphenyl)sulfonyl-(2-pyridin-2-ylphenyl)azanide;tris(palladium);palladium(2+);heptakis(pyridine);bis(trifluoroborane);difluoride with MolForge

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Related Compounds

acetic acid;bis(benzo[h]quinolin-10-yl-(4-nitrophenyl)sulfonylazanide);chloropalladium(1+);ethanone;oxosilver;palladium;bis(pyridine)
CID 160779007
benzo[h]quinolin-10-yl-(4-methylphenyl)sulfonylazanide;1-chloro-4-methylbenzene-5-ide;palladium(2+);pyridine
CID 58174428
acetic acid;bis(benzo[h]quinolin-10-yl-(4-methoxyphenyl)sulfonylazanide);bis[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfane;chloropalladium(1+);ethanone;oxosilver;palladium;bis(pyridine);sulfanylidene-[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane
CID 158005642
fluoropalladium(1+);pyridine;(2-pyridin-2-ylphenyl)-(2,3,4,6-tetrafluoro-5-methylphenyl)sulfonylazanide
CID 58174392
benzo[h]quinolin-10-yl(pyridin-2-ylsulfonyl)azanide;fluoropalladium(1+)
CID 58174325
benzo[h]quinolin-10-yl-(2,4-dinitrophenyl)sulfonylazanide;carbanide;palladium(2+);pyridine
CID 58174438
fluoropalladium(1+);(2-nitrophenyl)sulfonyl-(2-pyridin-2-ylphenyl)azanide;pyridine
CID 58174390
benzene;(4-methyl-2-nitrophenyl)sulfonyl-(2-pyridin-2-ylphenyl)azanide;palladium(2+);pyridine
CID 58174475
(2-nitrophenyl)sulfonyl-(2-pyridin-2-ylphenyl)azanide;palladium;bis(pyridine)
CID 58174456
carbanide;(4-methylphenyl)sulfonyl-[2-(4-methylphenyl)sulfonylazanidylphenyl]azanide;palladium
CID 138966805
acetic acid;palladium;bis(1,10-phenanthroline)
CID 11261760
sodium;chloro-(4-methylphenyl)sulfonylazanide;2-(2-fluorophenyl)pyridine
CID 88525558

Frequently Asked Questions

What is the IUPAC name of acetic acid;acetonitrile;pentakis(benzo[h]quinolin-10-yl-(4-methylphenyl)sulfonylazanide);carbanide;chloropalladium(1+);fluoropalladium(1+);(4-methylphenyl)sulfonyl-(2-pyridin-2-ylphenyl)azanide;tris(palladium);palladium(2+);heptakis(pyridine);bis(trifluoroborane);difluoride?
The IUPAC name of acetic acid;acetonitrile;pentakis(benzo[h]quinolin-10-yl-(4-methylphenyl)sulfonylazanide);carbanide;chloropalladium(1+);fluoropalladium(1+);(4-methylphenyl)sulfonyl-(2-pyridin-2-ylphenyl)azanide;tris(palladium);palladium(2+);heptakis(pyridine);bis(trifluoroborane);difluoride (CID 161105047) is acetic acid;acetonitrile;pentakis(benzo[h]quinolin-10-yl-(4-methylphenyl)sulfonylazanide);carbanide;chloropalladium(1+);fluoropalladium(1+);(4-methylphenyl)sulfonyl-(2-pyridin-2-ylphenyl)azanide;tris(palladium);palladium(2+);heptakis(pyridine);bis(trifluoroborane);difluoride.
What is the SMILES notation for acetic acid;acetonitrile;pentakis(benzo[h]quinolin-10-yl-(4-methylphenyl)sulfonylazanide);carbanide;chloropalladium(1+);fluoropalladium(1+);(4-methylphenyl)sulfonyl-(2-pyridin-2-ylphenyl)azanide;tris(palladium);palladium(2+);heptakis(pyridine);bis(trifluoroborane);difluoride?
The canonical SMILES for acetic acid;acetonitrile;pentakis(benzo[h]quinolin-10-yl-(4-methylphenyl)sulfonylazanide);carbanide;chloropalladium(1+);fluoropalladium(1+);(4-methylphenyl)sulfonyl-(2-pyridin-2-ylphenyl)azanide;tris(palladium);palladium(2+);heptakis(pyridine);bis(trifluoroborane);difluoride is CC#N.CC(=O)O.Cc1ccc(S(=O)(=O)[N-]c2cccc3ccc4cccnc4c23)cc1.Cc1ccc(S(=O)(=O)[N-]c2cccc3ccc4cccnc4c23)cc1.Cc1ccc(S(=O)(=O)[N-]c2cccc3ccc4cccnc4c23)cc1.Cc1ccc(S(=O)(=O)[N-]c2cccc3ccc4cccnc4c23)cc1.Cc1ccc(S(=O)(=O)[N-]c2cccc3ccc4cccnc4c23)cc1.Cc1ccc(S(=O)(=O)[N-]c2ccccc2-c2ccccn2)cc1.Cl[Pd+].FB(F)F.FB(F)F.F[Pd+].[CH3-].[F-].[F-].[Pd+2].[Pd].[Pd].[Pd].c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.
What is the InChIKey of acetic acid;acetonitrile;pentakis(benzo[h]quinolin-10-yl-(4-methylphenyl)sulfonylazanide);carbanide;chloropalladium(1+);fluoropalladium(1+);(4-methylphenyl)sulfonyl-(2-pyridin-2-ylphenyl)azanide;tris(palladium);palladium(2+);heptakis(pyridine);bis(trifluoroborane);difluoride?
The InChIKey is UYSFDTZNWBQDOC-UHFFFAOYSA-J. The full InChI is InChI=1S/5C20H15N2O2S.C18H15N2O2S.7C5H5N.C2H3N.C2H4O2.CH3.2BF3.ClH.3FH.6Pd/c5*1-14-7-11-17(12-8-14)25(23,24)22-18-6-2-4-15-9-10-16-5-3-13-21-20(16)19(15)18;1-14-9-11-15(12-10-14)23(21,22)20-18-8-3-2-6-16(18)17-7-4-5-13-19-17;7*1-2-4-6-5-3-1;1-2-3;1-2(3)4;;2*2-1(3)4;;;;;;;;;;/h5*2-13H,1H3;2-13H,1H3;7*1-5H;1H3;1H3,(H,3,4);1H3;;;4*1H;;;;;;/q6*-1;;;;;;;;;;-1;;;;;;;;;;3*+2/p-4.
What are the key properties of acetic acid;acetonitrile;pentakis(benzo[h]quinolin-10-yl-(4-methylphenyl)sulfonylazanide);carbanide;chloropalladium(1+);fluoropalladium(1+);(4-methylphenyl)sulfonyl-(2-pyridin-2-ylphenyl)azanide;tris(palladium);palladium(2+);heptakis(pyridine);bis(trifluoroborane);difluoride?
acetic acid;acetonitrile;pentakis(benzo[h]quinolin-10-yl-(4-methylphenyl)sulfonylazanide);carbanide;chloropalladium(1+);fluoropalladium(1+);(4-methylphenyl)sulfonyl-(2-pyridin-2-ylphenyl)azanide;tris(palladium);palladium(2+);heptakis(pyridine);bis(trifluoroborane);difluoride has a molecular weight of 3596.92 g/mol, XLogP of 35.41, 19 rotatable bonds, 1 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;acetonitrile;pentakis(benzo[h]quinolin-10-yl-(4-methylphenyl)sulfonylazanide);carbanide;chloropalladium(1+);fluoropalladium(1+);(4-methylphenyl)sulfonyl-(2-pyridin-2-ylphenyl)azanide;tris(palladium);palladium(2+);heptakis(pyridine);bis(trifluoroborane);difluoride is sourced from PubChem (CID 161105047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).