tetrakis(4-(methylsulfanylmethyl)-2,6-bis(2-pyridin-3-ylethynyl)pyridine);bis(palladium(2+));tetrakis(trifluoromethanesulfonate)

C88H60F12N12O12Pd2S8 — CID 139051446

IUPACtetrakis(4-(methylsulfanylmethyl)-2,6-bis(2-pyridin-3-ylethynyl)pyridine);bis(palladium(2+));tetrakis(trifluoromethanesulfonate)
SMILESCSCc1cc(C#Cc2cccnc2)nc(C#Cc2cccnc2)c1.CSCc1cc(C#Cc2cccnc2)nc(C#Cc2cccnc2)c1.CSCc1cc(C#Cc2cccnc2)nc(C#Cc2cccnc2)c1.CSCc1cc(C#Cc2cccnc2)nc(C#Cc2cccnc2)c1.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]
InChIInChI=1S/4C21H15N3S.4CHF3O3S.2Pd/c4*1-25-16-19-12-20(8-6-17-4-2-10-22-14-17)24-21(13-19)9-7-18-5-3-11-23-15-18;4*2-1(3,4)8(5,6)7;;/h4*2-5,10-15H,16H2,1H3;4*(H,5,6,7);;/q;;;;;;;;2*+2/p-4
InChIKeySTEOLCLRSIORFR-UHFFFAOYSA-J
MW2174.87 g/mol
LogP14.34
Rot. Bonds8

About tetrakis(4-(methylsulfanylmethyl)-2,6-bis(2-pyridin-3-ylethynyl)pyridine);bis(palladium(2+));tetrakis(trifluoromethanesulfonate)

tetrakis(4-(methylsulfanylmethyl)-2,6-bis(2-pyridin-3-ylethynyl)pyridine);bis(palladium(2+));tetrakis(trifluoromethanesulfonate) (PubChem CID 139051446) has the molecular formula C88H60F12N12O12Pd2S8 and a molecular weight of 2174.87 g/mol. Its IUPAC name is tetrakis(4-(methylsulfanylmethyl)-2,6-bis(2-pyridin-3-ylethynyl)pyridine);bis(palladium(2+));tetrakis(trifluoromethanesulfonate).

Molecular Properties

Compound Nametetrakis(4-(methylsulfanylmethyl)-2,6-bis(2-pyridin-3-ylethynyl)pyridine);bis(palladium(2+));tetrakis(trifluoromethanesulfonate)
PubChem CID139051446
Molecular FormulaC88H60F12N12O12Pd2S8
Molecular Weight2174.87 g/mol
Exact Mass2172.01
IUPAC Nametetrakis(4-(methylsulfanylmethyl)-2,6-bis(2-pyridin-3-ylethynyl)pyridine);bis(palladium(2+));tetrakis(trifluoromethanesulfonate)
SMILESCSCc1cc(C#Cc2cccnc2)nc(C#Cc2cccnc2)c1.CSCc1cc(C#Cc2cccnc2)nc(C#Cc2cccnc2)c1.CSCc1cc(C#Cc2cccnc2)nc(C#Cc2cccnc2)c1.CSCc1cc(C#Cc2cccnc2)nc(C#Cc2cccnc2)c1.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]
InChIInChI=1S/4C21H15N3S.4CHF3O3S.2Pd/c4*1-25-16-19-12-20(8-6-17-4-2-10-22-14-17)24-21(13-19)9-7-18-5-3-11-23-15-18;4*2-1(3,4)8(5,6)7;;/h4*2-5,10-15H,16H2,1H3;4*(H,5,6,7);;/q;;;;;;;;2*+2/p-4
InChIKeySTEOLCLRSIORFR-UHFFFAOYSA-J
XLogP14.34
TPSA383.48 Ų
H-Bond Donors
H-Bond Acceptors28
Rotatable Bonds8
Heavy Atoms134
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002174.87
LogP ≤ 514.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

((CF3PY5Me2)Co(NCCH3))(CF3SO3)2
CID 139042639
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tris(acetonitrile)-(2,2',2''-ethane-1,1,1-triyltripyridinato)iron(II)bis(trifluoromethanesulfonate) acetonitrile solvate (2:1)
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2-[3-[3-Fluoro-4-[[2-fluoro-4-[4-(6-methyl-2-pyridinyl)-3-pyridinyl]phenyl]methylsulfonylmethyl]phenyl]-4-pyridinyl]-6-methylpyridine
CID 69877200
2-[2-[3-Fluoro-4-[[2-fluoro-4-[3-(6-methyl-2-pyridinyl)-2-pyridinyl]phenyl]methylsulfonylmethyl]phenyl]-3-pyridinyl]-6-methylpyridine
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3-[2-[3-Fluoro-4-[[2-fluoro-4-[3-(2-methyl-3-pyridinyl)-2-pyridinyl]phenyl]methylsulfonylmethyl]phenyl]-3-pyridinyl]-2-methylpyridine
CID 69878218
2-[3-Fluoro-4-[[2-fluoro-4-[3-(5-methyl-3-pyridinyl)-2-pyridinyl]phenyl]methylsulfonylmethyl]phenyl]-3-(5-methyl-3-pyridinyl)pyridine
CID 69878617
3-[3-[3-Fluoro-4-[[2-fluoro-4-[4-(2-methyl-3-pyridinyl)-3-pyridinyl]phenyl]methylsulfonylmethyl]phenyl]-4-pyridinyl]-2-methylpyridine
CID 69879591
Methane;bis([methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-lambda6-sulfanylidene]cyanamide);[methyl-oxo-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-lambda6-sulfanylidene]cyanamide
CID 158042665
6-(3-ethylsulfanyl-5-methyl-2-pyridinyl)-3-(trifluoromethyl)-5H-cyclopenta[b]pyridine;2-(3-ethylsulfinyl-5-methyl-2-pyridinyl)-3,3-difluoro-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine;2-(3-ethylsulfonyl-5-methyl-2-pyridinyl)-3,3-difluoro-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine
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2-(2-Fluorobenzene-6-id-1-yl)-4-methylsulfanylpyridine;2-(4-fluorobenzene-6-id-1-yl)-4-methylsulfanylpyridine;[2-(2-fluorobenzene-6-id-1-yl)-4-pyridinyl]methanethiol;[2-(4-fluorobenzene-6-id-1-yl)-4-pyridinyl]methanethiol;bis(4-methylsulfanyl-2-[3-methyl-5-(trifluoromethyl)benzene-2-id-1-yl]pyridine);bis([2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]-4-pyridinyl]methanethiol);tetrakis(platinum(2+))
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3-Ethylsulfanyl-4-propan-2-ylpyridine;3-ethylsulfanyl-2-propan-2-yl-5-(trifluoromethyl)pyridine;3-ethylsulfinyl-2-propan-2-ylpyridine;3-ethylsulfinyl-4-propan-2-ylpyridine;3-ethylsulfinyl-2-propan-2-yl-5-(trifluoromethyl)pyridine;3-ethylsulfonyl-2-propan-2-ylpyridine;3-ethylsulfonyl-2-propan-2-yl-5-(trifluoromethyl)pyridine
CID 159178904

Frequently Asked Questions

What is the IUPAC name of tetrakis(4-(methylsulfanylmethyl)-2,6-bis(2-pyridin-3-ylethynyl)pyridine);bis(palladium(2+));tetrakis(trifluoromethanesulfonate)?
The IUPAC name of tetrakis(4-(methylsulfanylmethyl)-2,6-bis(2-pyridin-3-ylethynyl)pyridine);bis(palladium(2+));tetrakis(trifluoromethanesulfonate) (CID 139051446) is tetrakis(4-(methylsulfanylmethyl)-2,6-bis(2-pyridin-3-ylethynyl)pyridine);bis(palladium(2+));tetrakis(trifluoromethanesulfonate).
What is the SMILES notation for tetrakis(4-(methylsulfanylmethyl)-2,6-bis(2-pyridin-3-ylethynyl)pyridine);bis(palladium(2+));tetrakis(trifluoromethanesulfonate)?
The canonical SMILES for tetrakis(4-(methylsulfanylmethyl)-2,6-bis(2-pyridin-3-ylethynyl)pyridine);bis(palladium(2+));tetrakis(trifluoromethanesulfonate) is CSCc1cc(C#Cc2cccnc2)nc(C#Cc2cccnc2)c1.CSCc1cc(C#Cc2cccnc2)nc(C#Cc2cccnc2)c1.CSCc1cc(C#Cc2cccnc2)nc(C#Cc2cccnc2)c1.CSCc1cc(C#Cc2cccnc2)nc(C#Cc2cccnc2)c1.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].
What is the InChIKey of tetrakis(4-(methylsulfanylmethyl)-2,6-bis(2-pyridin-3-ylethynyl)pyridine);bis(palladium(2+));tetrakis(trifluoromethanesulfonate)?
The InChIKey is STEOLCLRSIORFR-UHFFFAOYSA-J. The full InChI is InChI=1S/4C21H15N3S.4CHF3O3S.2Pd/c4*1-25-16-19-12-20(8-6-17-4-2-10-22-14-17)24-21(13-19)9-7-18-5-3-11-23-15-18;4*2-1(3,4)8(5,6)7;;/h4*2-5,10-15H,16H2,1H3;4*(H,5,6,7);;/q;;;;;;;;2*+2/p-4.
What are the key properties of tetrakis(4-(methylsulfanylmethyl)-2,6-bis(2-pyridin-3-ylethynyl)pyridine);bis(palladium(2+));tetrakis(trifluoromethanesulfonate)?
tetrakis(4-(methylsulfanylmethyl)-2,6-bis(2-pyridin-3-ylethynyl)pyridine);bis(palladium(2+));tetrakis(trifluoromethanesulfonate) has a molecular weight of 2174.87 g/mol, XLogP of 14.34, 8 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(4-(methylsulfanylmethyl)-2,6-bis(2-pyridin-3-ylethynyl)pyridine);bis(palladium(2+));tetrakis(trifluoromethanesulfonate) is sourced from PubChem (CID 139051446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).