Bis(trifluoromethylsulfonyloxy)alumanyl trifluoromethanesulfonate;tert-butyl 2-[6-bromo-5-methyl-2,4-dioxo-1-[2-phenyl-2-(2,2,2-trifluoroethoxy)ethyl]thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate;tert-butyl 2-(6-bromo-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)-2-methylpropanoate;tert-butyl 2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[2-phenyl-2-(2,2,2-trifluoroethoxy)ethyl]thieno[2,3-d]pyrimidin-3-yl]propanoate;palladium;(2S)-2-phenyloxirane;2-phenyl-2-(2,2,2-trifluoroethoxy)ethanol;sulfane;tributyl(1,3-oxazol-2-yl)stannane;2,2,2-trifluoroethanol;tetrakis(triphenylphosphane)

C₁₇₈H₁₉₀AlBr₂F₂₁N₈O₂₉P₄PdS₇Sn — CID 161166373

About Bis(trifluoromethylsulfonyloxy)alumanyl trifluoromethanesulfonate;tert-butyl 2-[6-bromo-5-methyl-2,4-dioxo-1-[2-phenyl-2-(2,2,2-trifluoroethoxy)ethyl]thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate;tert-butyl 2-(6-bromo-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)-2-methylpropanoate;tert-butyl 2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[2-phenyl-2-(2,2,2-trifluoroethoxy)ethyl]thieno[2,3-d]pyrimidin-3-yl]propanoate;palladium;(2S)-2-phenyloxirane;2-phenyl-2-(2,2,2-trifluoroethoxy)ethanol;sulfane;tributyl(1,3-oxazol-2-yl)stannane;2,2,2-trifluoroethanol;tetrakis(triphenylphosphane)

Bis(trifluoromethylsulfonyloxy)alumanyl trifluoromethanesulfonate;tert-butyl 2-[6-bromo-5-methyl-2,4-dioxo-1-[2-phenyl-2-(2,2,2-trifluoroethoxy)ethyl]thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate;tert-butyl 2-(6-bromo-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)-2-methylpropanoate;tert-butyl 2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[2-phenyl-2-(2,2,2-trifluoroethoxy)ethyl]thieno[2,3-d]pyrimidin-3-yl]propanoate;palladium;(2S)-2-phenyloxirane;2-phenyl-2-(2,2,2-trifluoroethoxy)ethanol;sulfane;tributyl(1,3-oxazol-2-yl)stannane;2,2,2-trifluoroethanol;tetrakis(triphenylphosphane) (PubChem CID 161166373) has the molecular formula C₁₇₈H₁₉₀AlBr₂F₂₁N₈O₂₉P₄PdS₇Sn and a molecular weight of 4064.75 g/mol. Its IUPAC name is bis(trifluoromethylsulfonyloxy)alumanyl trifluoromethanesulfonate;tert-butyl 2-[6-bromo-5-methyl-2,4-dioxo-1-[2-phenyl-2-(2,2,2-trifluoroethoxy)ethyl]thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate;tert-butyl 2-(6-bromo-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)-2-methylpropanoate;tert-butyl 2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[2-phenyl-2-(2,2,2-trifluoroethoxy)ethyl]thieno[2,3-d]pyrimidin-3-yl]propanoate;palladium;(2S)-2-phenyloxirane;2-phenyl-2-(2,2,2-trifluoroethoxy)ethanol;sulfane;tributyl(1,3-oxazol-2-yl)stannane;2,2,2-trifluoroethanol;tetrakis(triphenylphosphane).

Molecular Properties

• Compound Name: Bis(trifluoromethylsulfonyloxy)alumanyl trifluoromethanesulfonate;tert-butyl 2-[6-bromo-5-methyl-2,4-dioxo-1-[2-phenyl-2-(2,2,2-trifluoroethoxy)ethyl]thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate;tert-butyl 2-(6-bromo-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)-2-methylpropanoate;tert-butyl 2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[2-phenyl-2-(2,2,2-trifluoroethoxy)ethyl]thieno[2,3-d]pyrimidin-3-yl]propanoate;palladium;(2S)-2-phenyloxirane;2-phenyl-2-(2,2,2-trifluoroethoxy)ethanol;sulfane;tributyl(1,3-oxazol-2-yl)stannane;2,2,2-trifluoroethanol;tetrakis(triphenylphosphane)
• PubChem CID: 161166373
• Molecular Formula: C₁₇₈H₁₉₀AlBr₂F₂₁N₈O₂₉P₄PdS₇Sn
• Molecular Weight: 4064.75 g/mol
• Exact Mass: 4060.65
• IUPAC Name: bis(trifluoromethylsulfonyloxy)alumanyl trifluoromethanesulfonate;tert-butyl 2-[6-bromo-5-methyl-2,4-dioxo-1-[2-phenyl-2-(2,2,2-trifluoroethoxy)ethyl]thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate;tert-butyl 2-(6-bromo-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)-2-methylpropanoate;tert-butyl 2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[2-phenyl-2-(2,2,2-trifluoroethoxy)ethyl]thieno[2,3-d]pyrimidin-3-yl]propanoate;palladium;(2S)-2-phenyloxirane;2-phenyl-2-(2,2,2-trifluoroethoxy)ethanol;sulfane;tributyl(1,3-oxazol-2-yl)stannane;2,2,2-trifluoroethanol;tetrakis(triphenylphosphane)
• SMILES: CCCC[Sn](CCCC)(CCCC)c1ncco1.Cc1c(-c2ncco2)sc2c1c(=O)n(C(C)(C)C(=O)OC(C)(C)C)c(=O)n2CC(OCC(F)(F)F)c1ccccc1.Cc1c(Br)sc2[nH]c(=O)n(C(C)(C)C(=O)OC(C)(C)C)c(=O)c12.Cc1c(Br)sc2c1c(=O)n(C(C)(C)C(=O)OC(C)(C)C)c(=O)n2CC(OCC(F)(F)F)c1ccccc1.O=S(=O)(O[Al](OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F)C(F)(F)F.OCC(F)(F)F.OCC(OCC(F)(F)F)c1ccccc1.S.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc([C@H]2CO2)cc1
• InChI: InChI=1S/C28H30F3N3O6S.C25H28BrF3N2O5S.4C18H15P.C15H19BrN2O4S.C10H11F3O2.C8H8O.3C4H9.C3H2NO.C2H3F3O.3CHF3O3S.Al.Pd.H2S.Sn/c1-16-19-22(35)34(27(5,6)24(36)40-26(2,3)4)25(37)33(23(19)41-20(16)21-32-12-13-38-21)14-18(39-15-28(29,30)31)17-10-8-7-9-11-17;1-14-17-19(32)31(24(5,6)21(33)36-23(2,3)4)22(34)30(20(17)37-18(14)26)12-16(35-13-25(27,28)29)15-10-8-7-9-11-15;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-7-8-10(23-9(7)16)17-13(21)18(11(8)19)15(5,6)12(20)22-14(2,3)4;11-10(12,13)7-15-9(6-14)8-4-2-1-3-5-8;1-2-4-7(5-3-1)8-6-9-8;3*1-3-4-2;1-2-5-3-4-1;3-2(4,5)1-6;3*2-1(3,4)8(5,6)7;;;;/h7-13,18H,14-15H2,1-6H3;7-11,16H,12-13H2,1-6H3;4*1-15H;1-6H3,(H,17,21);1-5,9,14H,6-7H2;1-5,8H,6H2;3*1,3-4H2,2H3;1-2H;6H,1H2;3*(H,5,6,7);;;1H2;/q;;;;;;;;;;;;;;;;;+3;;;/p-3/t;;;;;;;;8-;;;;;;;;;;;;/m........1............/s1
• InChIKey: UQPAOUWXHPKOKX-IXHRBTNKSA-K
• XLogP: 37.96
• TPSA: 484.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 39
• Rotatable Bonds: 50
• Heavy Atoms: 252
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	4064.75
LogP ≤ 5	37.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Bis(trifluoromethylsulfonyloxy)alumanyl trifluoromethanesulfonate;tert-butyl 2-[6-bromo-5-methyl-2,4-dioxo-1-[2-phenyl-2-(2,2,2-trifluoroethoxy)ethyl]thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate;tert-butyl 2-(6-bromo-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)-2-methylpropanoate;tert-butyl 2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[2-phenyl-2-(2,2,2-trifluoroethoxy)ethyl]thieno[2,3-d]pyrimidin-3-yl]propanoate;palladium;(2S)-2-phenyloxirane;2-phenyl-2-(2,2,2-trifluoroethoxy)ethanol;sulfane;tributyl(1,3-oxazol-2-yl)stannane;2,2,2-trifluoroethanol;tetrakis(triphenylphosphane)?

The IUPAC name of Bis(trifluoromethylsulfonyloxy)alumanyl trifluoromethanesulfonate;tert-butyl 2-[6-bromo-5-methyl-2,4-dioxo-1-[2-phenyl-2-(2,2,2-trifluoroethoxy)ethyl]thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate;tert-butyl 2-(6-bromo-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)-2-methylpropanoate;tert-butyl 2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[2-phenyl-2-(2,2,2-trifluoroethoxy)ethyl]thieno[2,3-d]pyrimidin-3-yl]propanoate;palladium;(2S)-2-phenyloxirane;2-phenyl-2-(2,2,2-trifluoroethoxy)ethanol;sulfane;tributyl(1,3-oxazol-2-yl)stannane;2,2,2-trifluoroethanol;tetrakis(triphenylphosphane) (CID 161166373) is bis(trifluoromethylsulfonyloxy)alumanyl trifluoromethanesulfonate;tert-butyl 2-[6-bromo-5-methyl-2,4-dioxo-1-[2-phenyl-2-(2,2,2-trifluoroethoxy)ethyl]thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate;tert-butyl 2-(6-bromo-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)-2-methylpropanoate;tert-butyl 2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[2-phenyl-2-(2,2,2-trifluoroethoxy)ethyl]thieno[2,3-d]pyrimidin-3-yl]propanoate;palladium;(2S)-2-phenyloxirane;2-phenyl-2-(2,2,2-trifluoroethoxy)ethanol;sulfane;tributyl(1,3-oxazol-2-yl)stannane;2,2,2-trifluoroethanol;tetrakis(triphenylphosphane).

What is the SMILES notation for Bis(trifluoromethylsulfonyloxy)alumanyl trifluoromethanesulfonate;tert-butyl 2-[6-bromo-5-methyl-2,4-dioxo-1-[2-phenyl-2-(2,2,2-trifluoroethoxy)ethyl]thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate;tert-butyl 2-(6-bromo-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)-2-methylpropanoate;tert-butyl 2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[2-phenyl-2-(2,2,2-trifluoroethoxy)ethyl]thieno[2,3-d]pyrimidin-3-yl]propanoate;palladium;(2S)-2-phenyloxirane;2-phenyl-2-(2,2,2-trifluoroethoxy)ethanol;sulfane;tributyl(1,3-oxazol-2-yl)stannane;2,2,2-trifluoroethanol;tetrakis(triphenylphosphane)?

The canonical SMILES for Bis(trifluoromethylsulfonyloxy)alumanyl trifluoromethanesulfonate;tert-butyl 2-[6-bromo-5-methyl-2,4-dioxo-1-[2-phenyl-2-(2,2,2-trifluoroethoxy)ethyl]thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate;tert-butyl 2-(6-bromo-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)-2-methylpropanoate;tert-butyl 2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[2-phenyl-2-(2,2,2-trifluoroethoxy)ethyl]thieno[2,3-d]pyrimidin-3-yl]propanoate;palladium;(2S)-2-phenyloxirane;2-phenyl-2-(2,2,2-trifluoroethoxy)ethanol;sulfane;tributyl(1,3-oxazol-2-yl)stannane;2,2,2-trifluoroethanol;tetrakis(triphenylphosphane) is CCCC[Sn](CCCC)(CCCC)c1ncco1.Cc1c(-c2ncco2)sc2c1c(=O)n(C(C)(C)C(=O)OC(C)(C)C)c(=O)n2CC(OCC(F)(F)F)c1ccccc1.Cc1c(Br)sc2[nH]c(=O)n(C(C)(C)C(=O)OC(C)(C)C)c(=O)c12.Cc1c(Br)sc2c1c(=O)n(C(C)(C)C(=O)OC(C)(C)C)c(=O)n2CC(OCC(F)(F)F)c1ccccc1.O=S(=O)(O[Al](OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F)C(F)(F)F.OCC(F)(F)F.OCC(OCC(F)(F)F)c1ccccc1.S.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc([C@H]2CO2)cc1.

What is the InChIKey of Bis(trifluoromethylsulfonyloxy)alumanyl trifluoromethanesulfonate;tert-butyl 2-[6-bromo-5-methyl-2,4-dioxo-1-[2-phenyl-2-(2,2,2-trifluoroethoxy)ethyl]thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate;tert-butyl 2-(6-bromo-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)-2-methylpropanoate;tert-butyl 2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[2-phenyl-2-(2,2,2-trifluoroethoxy)ethyl]thieno[2,3-d]pyrimidin-3-yl]propanoate;palladium;(2S)-2-phenyloxirane;2-phenyl-2-(2,2,2-trifluoroethoxy)ethanol;sulfane;tributyl(1,3-oxazol-2-yl)stannane;2,2,2-trifluoroethanol;tetrakis(triphenylphosphane)?

The InChIKey is UQPAOUWXHPKOKX-IXHRBTNKSA-K. The full InChI is InChI=1S/C28H30F3N3O6S.C25H28BrF3N2O5S.4C18H15P.C15H19BrN2O4S.C10H11F3O2.C8H8O.3C4H9.C3H2NO.C2H3F3O.3CHF3O3S.Al.Pd.H2S.Sn/c1-16-19-22(35)34(27(5,6)24(36)40-26(2,3)4)25(37)33(23(19)41-20(16)21-32-12-13-38-21)14-18(39-15-28(29,30)31)17-10-8-7-9-11-17;1-14-17-19(32)31(24(5,6)21(33)36-23(2,3)4)22(34)30(20(17)37-18(14)26)12-16(35-13-25(27,28)29)15-10-8-7-9-11-15;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-7-8-10(23-9(7)16)17-13(21)18(11(8)19)15(5,6)12(20)22-14(2,3)4;11-10(12,13)7-15-9(6-14)8-4-2-1-3-5-8;1-2-4-7(5-3-1)8-6-9-8;3*1-3-4-2;1-2-5-3-4-1;3-2(4,5)1-6;3*2-1(3,4)8(5,6)7;;;;/h7-13,18H,14-15H2,1-6H3;7-11,16H,12-13H2,1-6H3;4*1-15H;1-6H3,(H,17,21);1-5,9,14H,6-7H2;1-5,8H,6H2;3*1,3-4H2,2H3;1-2H;6H,1H2;3*(H,5,6,7);;;1H2;/q;;;;;;;;;;;;;;;;;+3;;;/p-3/t;;;;;;;;8-;;;;;;;;;;;;/m........1............/s1.

What are the key properties of Bis(trifluoromethylsulfonyloxy)alumanyl trifluoromethanesulfonate;tert-butyl 2-[6-bromo-5-methyl-2,4-dioxo-1-[2-phenyl-2-(2,2,2-trifluoroethoxy)ethyl]thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate;tert-butyl 2-(6-bromo-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)-2-methylpropanoate;tert-butyl 2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[2-phenyl-2-(2,2,2-trifluoroethoxy)ethyl]thieno[2,3-d]pyrimidin-3-yl]propanoate;palladium;(2S)-2-phenyloxirane;2-phenyl-2-(2,2,2-trifluoroethoxy)ethanol;sulfane;tributyl(1,3-oxazol-2-yl)stannane;2,2,2-trifluoroethanol;tetrakis(triphenylphosphane)?

Bis(trifluoromethylsulfonyloxy)alumanyl trifluoromethanesulfonate;tert-butyl 2-[6-bromo-5-methyl-2,4-dioxo-1-[2-phenyl-2-(2,2,2-trifluoroethoxy)ethyl]thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate;tert-butyl 2-(6-bromo-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)-2-methylpropanoate;tert-butyl 2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[2-phenyl-2-(2,2,2-trifluoroethoxy)ethyl]thieno[2,3-d]pyrimidin-3-yl]propanoate;palladium;(2S)-2-phenyloxirane;2-phenyl-2-(2,2,2-trifluoroethoxy)ethanol;sulfane;tributyl(1,3-oxazol-2-yl)stannane;2,2,2-trifluoroethanol;tetrakis(triphenylphosphane) has a molecular weight of 4064.75 g/mol, XLogP of 37.96, 50 rotatable bonds, 3 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for Bis(trifluoromethylsulfonyloxy)alumanyl trifluoromethanesulfonate;tert-butyl 2-[6-bromo-5-methyl-2,4-dioxo-1-[2-phenyl-2-(2,2,2-trifluoroethoxy)ethyl]thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate;tert-butyl 2-(6-bromo-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)-2-methylpropanoate;tert-butyl 2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[2-phenyl-2-(2,2,2-trifluoroethoxy)ethyl]thieno[2,3-d]pyrimidin-3-yl]propanoate;palladium;(2S)-2-phenyloxirane;2-phenyl-2-(2,2,2-trifluoroethoxy)ethanol;sulfane;tributyl(1,3-oxazol-2-yl)stannane;2,2,2-trifluoroethanol;tetrakis(triphenylphosphane) is sourced from PubChem (CID 161166373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 161166373 — identifiers, structure, computed properties (public domain)

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