dicesium;5-bromo-2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]pyridine;1-bromo-4-ethoxybenzene;1-bromo-4-(2,2,3,3,3-pentafluoropropoxy)benzene;4-bromophenol;2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol;2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-5-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]pyridine;[6-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]boronic acid;ethanol;ethyl trifluoromethanesulfonate;hydride;methane;molecular hydrogen;oxido formate;trifluoromethylsulfonyl trifluoromethanesulfonate;trimethyl borate;dihydrofluoride

C113H110B2Br4Cs2F42N8O26S3 — CID 157230117

About dicesium;5-bromo-2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]pyridine;1-bromo-4-ethoxybenzene;1-bromo-4-(2,2,3,3,3-pentafluoropropoxy)benzene;4-bromophenol;2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol;2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-5-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]pyridine;[6-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]boronic acid;ethanol;ethyl trifluoromethanesulfonate;hydride;methane;molecular hydrogen;oxido formate;trifluoromethylsulfonyl trifluoromethanesulfonate;trimethyl borate;dihydrofluoride

dicesium;5-bromo-2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]pyridine;1-bromo-4-ethoxybenzene;1-bromo-4-(2,2,3,3,3-pentafluoropropoxy)benzene;4-bromophenol;2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol;2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-5-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]pyridine;[6-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]boronic acid;ethanol;ethyl trifluoromethanesulfonate;hydride;methane;molecular hydrogen;oxido formate;trifluoromethylsulfonyl trifluoromethanesulfonate;trimethyl borate;dihydrofluoride (PubChem CID 157230117) has the molecular formula C113H110B2Br4Cs2F42N8O26S3 and a molecular weight of 3497.32 g/mol. Its IUPAC name is dicesium;5-bromo-2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]pyridine;1-bromo-4-ethoxybenzene;1-bromo-4-(2,2,3,3,3-pentafluoropropoxy)benzene;4-bromophenol;2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol;2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-5-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]pyridine;[6-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]boronic acid;ethanol;ethyl trifluoromethanesulfonate;hydride;methane;molecular hydrogen;oxido formate;trifluoromethylsulfonyl trifluoromethanesulfonate;trimethyl borate;dihydrofluoride.

Molecular Properties

• Compound Name: dicesium;5-bromo-2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]pyridine;1-bromo-4-ethoxybenzene;1-bromo-4-(2,2,3,3,3-pentafluoropropoxy)benzene;4-bromophenol;2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol;2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-5-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]pyridine;[6-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]boronic acid;ethanol;ethyl trifluoromethanesulfonate;hydride;methane;molecular hydrogen;oxido formate;trifluoromethylsulfonyl trifluoromethanesulfonate;trimethyl borate;dihydrofluoride
• PubChem CID: 157230117
• Molecular Formula: C113H110B2Br4Cs2F42N8O26S3
• Molecular Weight: 3497.32 g/mol
• Exact Mass: 3492.11
• IUPAC Name: dicesium;5-bromo-2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]pyridine;1-bromo-4-ethoxybenzene;1-bromo-4-(2,2,3,3,3-pentafluoropropoxy)benzene;4-bromophenol;2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol;2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-5-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]pyridine;[6-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]boronic acid;ethanol;ethyl trifluoromethanesulfonate;hydride;methane;molecular hydrogen;oxido formate;trifluoromethylsulfonyl trifluoromethanesulfonate;trimethyl borate;dihydrofluoride
• SMILES: C.C.C.C.CCO.CCOS(=O)(=O)C(F)(F)F.CCOc1ccc(Br)cc1.COB(OC)OC.F.F.FC(F)(F)C(F)(F)COc1ccc(Br)cc1.Fc1ccc(C2(C(F)(F)c3ccc(-c4ccc(OCC(F)(F)C(F)(F)F)cc4)cn3)CO2)c(F)c1.Fc1ccc(C2(C(F)(F)c3ccc(Br)cn3)CO2)c(F)c1.O=CO[O-].O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F.OB(O)c1ccc(C(F)(F)C2(c3ccc(F)cc3F)CO2)nc1.OC(Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ccc(OCC(F)(F)C(F)(F)F)cc2)cn1.Oc1ccc(Br)cc1.[Cs+].[Cs+].[H-].[H][H]
• InChI: InChI=1S/C24H16F9N5O2.C23H14F9NO2.C14H10BF4NO3.C14H8BrF4NO.C9H6BrF5O.C8H9BrO.C6H5BrO.C3H9BO3.C3H5F3O3S.C2F6O5S2.C2H6O.CH2O3.4CH4.2Cs.2FH.H2.H/c25-16-4-7-18(19(26)9-16)21(39,11-38-13-35-36-37-38)23(29,30)20-8-3-15(10-34-20)14-1-5-17(6-2-14)40-12-22(27,28)24(31,32)33;24-15-4-7-17(18(25)9-15)20(11-35-20)22(28,29)19-8-3-14(10-33-19)13-1-5-16(6-2-13)34-12-21(26,27)23(30,31)32;16-9-2-3-10(11(17)5-9)13(7-23-13)14(18,19)12-4-1-8(6-20-12)15(21)22;15-8-1-4-12(20-6-8)14(18,19)13(7-21-13)10-3-2-9(16)5-11(10)17;10-6-1-3-7(4-2-6)16-5-8(11,12)9(13,14)15;1-2-10-8-5-3-7(9)4-6-8;7-5-1-3-6(8)4-2-5;1-5-4(6-2)7-3;1-2-9-10(7,8)3(4,5)6;3-1(4,5)14(9,10)13-15(11,12)2(6,7)8;1-2-3;2-1-4-3;;;;;;;;;;/h1-10,13,39H,11-12H2;1-10H,11-12H2;1-6,21-22H,7H2;1-6H,7H2;1-4H,5H2;3-6H,2H2,1H3;1-4,8H;1-3H3;2H2,1H3;;3H,2H2,1H3;1,3H;4*1H4;;;3*1H;/q;;;;;;;;;;;;;;;;2*+1;;;;-1/p-1
• InChIKey: MGKJRXXKMIOWJY-UHFFFAOYSA-M
• XLogP: 23.25
• TPSA: 468.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 34
• Rotatable Bonds: 36
• Heavy Atoms: 200
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3497.32
LogP ≤ 5	23.25
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dicesium;5-bromo-2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]pyridine;1-bromo-4-ethoxybenzene;1-bromo-4-(2,2,3,3,3-pentafluoropropoxy)benzene;4-bromophenol;2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol;2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-5-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]pyridine;[6-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]boronic acid;ethanol;ethyl trifluoromethanesulfonate;hydride;methane;molecular hydrogen;oxido formate;trifluoromethylsulfonyl trifluoromethanesulfonate;trimethyl borate;dihydrofluoride?

The IUPAC name of dicesium;5-bromo-2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]pyridine;1-bromo-4-ethoxybenzene;1-bromo-4-(2,2,3,3,3-pentafluoropropoxy)benzene;4-bromophenol;2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol;2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-5-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]pyridine;[6-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]boronic acid;ethanol;ethyl trifluoromethanesulfonate;hydride;methane;molecular hydrogen;oxido formate;trifluoromethylsulfonyl trifluoromethanesulfonate;trimethyl borate;dihydrofluoride (CID 157230117) is dicesium;5-bromo-2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]pyridine;1-bromo-4-ethoxybenzene;1-bromo-4-(2,2,3,3,3-pentafluoropropoxy)benzene;4-bromophenol;2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol;2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-5-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]pyridine;[6-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]boronic acid;ethanol;ethyl trifluoromethanesulfonate;hydride;methane;molecular hydrogen;oxido formate;trifluoromethylsulfonyl trifluoromethanesulfonate;trimethyl borate;dihydrofluoride.

What is the SMILES notation for dicesium;5-bromo-2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]pyridine;1-bromo-4-ethoxybenzene;1-bromo-4-(2,2,3,3,3-pentafluoropropoxy)benzene;4-bromophenol;2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol;2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-5-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]pyridine;[6-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]boronic acid;ethanol;ethyl trifluoromethanesulfonate;hydride;methane;molecular hydrogen;oxido formate;trifluoromethylsulfonyl trifluoromethanesulfonate;trimethyl borate;dihydrofluoride?

The canonical SMILES for dicesium;5-bromo-2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]pyridine;1-bromo-4-ethoxybenzene;1-bromo-4-(2,2,3,3,3-pentafluoropropoxy)benzene;4-bromophenol;2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol;2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-5-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]pyridine;[6-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]boronic acid;ethanol;ethyl trifluoromethanesulfonate;hydride;methane;molecular hydrogen;oxido formate;trifluoromethylsulfonyl trifluoromethanesulfonate;trimethyl borate;dihydrofluoride is C.C.C.C.CCO.CCOS(=O)(=O)C(F)(F)F.CCOc1ccc(Br)cc1.COB(OC)OC.F.F.FC(F)(F)C(F)(F)COc1ccc(Br)cc1.Fc1ccc(C2(C(F)(F)c3ccc(-c4ccc(OCC(F)(F)C(F)(F)F)cc4)cn3)CO2)c(F)c1.Fc1ccc(C2(C(F)(F)c3ccc(Br)cn3)CO2)c(F)c1.O=CO[O-].O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F.OB(O)c1ccc(C(F)(F)C2(c3ccc(F)cc3F)CO2)nc1.OC(Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ccc(OCC(F)(F)C(F)(F)F)cc2)cn1.Oc1ccc(Br)cc1.[Cs+].[Cs+].[H-].[H][H].

What is the InChIKey of dicesium;5-bromo-2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]pyridine;1-bromo-4-ethoxybenzene;1-bromo-4-(2,2,3,3,3-pentafluoropropoxy)benzene;4-bromophenol;2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol;2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-5-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]pyridine;[6-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]boronic acid;ethanol;ethyl trifluoromethanesulfonate;hydride;methane;molecular hydrogen;oxido formate;trifluoromethylsulfonyl trifluoromethanesulfonate;trimethyl borate;dihydrofluoride?

The InChIKey is MGKJRXXKMIOWJY-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H16F9N5O2.C23H14F9NO2.C14H10BF4NO3.C14H8BrF4NO.C9H6BrF5O.C8H9BrO.C6H5BrO.C3H9BO3.C3H5F3O3S.C2F6O5S2.C2H6O.CH2O3.4CH4.2Cs.2FH.H2.H/c25-16-4-7-18(19(26)9-16)21(39,11-38-13-35-36-37-38)23(29,30)20-8-3-15(10-34-20)14-1-5-17(6-2-14)40-12-22(27,28)24(31,32)33;24-15-4-7-17(18(25)9-15)20(11-35-20)22(28,29)19-8-3-14(10-33-19)13-1-5-16(6-2-13)34-12-21(26,27)23(30,31)32;16-9-2-3-10(11(17)5-9)13(7-23-13)14(18,19)12-4-1-8(6-20-12)15(21)22;15-8-1-4-12(20-6-8)14(18,19)13(7-21-13)10-3-2-9(16)5-11(10)17;10-6-1-3-7(4-2-6)16-5-8(11,12)9(13,14)15;1-2-10-8-5-3-7(9)4-6-8;7-5-1-3-6(8)4-2-5;1-5-4(6-2)7-3;1-2-9-10(7,8)3(4,5)6;3-1(4,5)14(9,10)13-15(11,12)2(6,7)8;1-2-3;2-1-4-3;;;;;;;;;;/h1-10,13,39H,11-12H2;1-10H,11-12H2;1-6,21-22H,7H2;1-6H,7H2;1-4H,5H2;3-6H,2H2,1H3;1-4,8H;1-3H3;2H2,1H3;;3H,2H2,1H3;1,3H;4*1H4;;;3*1H;/q;;;;;;;;;;;;;;;;2*+1;;;;-1/p-1.

What are the key properties of dicesium;5-bromo-2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]pyridine;1-bromo-4-ethoxybenzene;1-bromo-4-(2,2,3,3,3-pentafluoropropoxy)benzene;4-bromophenol;2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol;2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-5-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]pyridine;[6-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]boronic acid;ethanol;ethyl trifluoromethanesulfonate;hydride;methane;molecular hydrogen;oxido formate;trifluoromethylsulfonyl trifluoromethanesulfonate;trimethyl borate;dihydrofluoride?

dicesium;5-bromo-2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]pyridine;1-bromo-4-ethoxybenzene;1-bromo-4-(2,2,3,3,3-pentafluoropropoxy)benzene;4-bromophenol;2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol;2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-5-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]pyridine;[6-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]boronic acid;ethanol;ethyl trifluoromethanesulfonate;hydride;methane;molecular hydrogen;oxido formate;trifluoromethylsulfonyl trifluoromethanesulfonate;trimethyl borate;dihydrofluoride has a molecular weight of 3497.32 g/mol, XLogP of 23.25, 36 rotatable bonds, 5 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for dicesium;5-bromo-2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]pyridine;1-bromo-4-ethoxybenzene;1-bromo-4-(2,2,3,3,3-pentafluoropropoxy)benzene;4-bromophenol;2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol;2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-5-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]pyridine;[6-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]boronic acid;ethanol;ethyl trifluoromethanesulfonate;hydride;methane;molecular hydrogen;oxido formate;trifluoromethylsulfonyl trifluoromethanesulfonate;trimethyl borate;dihydrofluoride is sourced from PubChem (CID 157230117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).