sodium;4-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;difluoro(morpholin-4-ium-4-ylidene)-λ4-sulfane;methyl 2-[4-[2-[3-(2-amino-5-chlorophenyl)-5-fluoro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]acetate;4-methylbenzenesulfonic acid;methyl 2-[4-[2-(3-bromo-5-fluoro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]acetate;methyl 2-[4-[2-(3-bromo-5-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]acetate;methyl 2-[4-[2-(3-bromo-5-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]acetate;methyl 2-[4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-fluoro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]acetate;methyl 2-[4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-fluoro-1-oxido-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-7-yl]-3H-pyrrol-4-yl]phenyl]acetate;trimethoxymethane;azide;tetrafluoroborate

C199H233B2Br3Cl4F10N31NaO28S2Si5 — CID 160779063

IUPACsodium;4-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;difluoro(morpholin-4-ium-4-ylidene)-λ4-sulfane;methyl 2-[4-[2-[3-(2-amino-5-chlorophenyl)-5-fluoro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]acetate;4-methylbenzenesulfonic acid;methyl 2-[4-[2-(3-bromo-5-fluoro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]acetate;methyl 2-[4-[2-(3-bromo-5-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]acetate;methyl 2-[4-[2-(3-bromo-5-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]acetate;methyl 2-[4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-fluoro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]acetate;methyl 2-[4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-fluoro-1-oxido-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-7-yl]-3H-pyrrol-4-yl]phenyl]acetate;trimethoxymethane;azide;tetrafluoroborate
SMILESCC1(C)OB(c2cc(Cl)ccc2N)OC1(C)C.COC(=O)Cc1ccc(-c2cnc(C3CC(C)c4cc(Br)cnc43)n2COCC[Si](C)(C)C)cc1.COC(=O)Cc1ccc(-c2cnc(C3CC(F)c4cc(-c5cc(Cl)ccc5-n5cnnn5)cnc43)n2COCC[Si](C)(C)C)cc1.COC(=O)Cc1ccc(-c2cnc(C3CC(F)c4cc(-c5cc(Cl)ccc5N)cnc43)n2COCC[Si](C)(C)C)cc1.COC(=O)Cc1ccc(-c2cnc(C3CC(F)c4cc(Br)cnc43)n2COCC[Si](C)(C)C)cc1.COC(=O)Cc1ccc(-c2cnc(C3CC(O)c4cc(Br)cnc43)n2COCC[Si](C)(C)C)cc1.COC(=O)Cc1ccc(C2=CN=C(C3CC(F)c4cc(-c5cc(Cl)ccc5-n5cnnn5)c[n+]([O-])c43)C2)cc1.COC(OC)OC.Cc1ccc(S(=O)(=O)O)cc1.FS(F)=[N+]1CCOCC1.F[B-](F)(F)F.[N-]=[N+]=[N-].[Na+]
InChIInChI=1S/C33H35ClFN7O3Si.C32H36ClFN4O3Si.C28H22ClFN6O3.C27H34BrN3O3Si.C26H31BrFN3O3Si.C26H32BrN3O4Si.C12H17BClNO2.C7H8O3S.C4H8F2NOS.C4H10O3.BF4.N3.Na/c1-44-31(43)13-21-5-7-22(8-6-21)30-18-37-33(41(30)20-45-11-12-46(2,3)4)27-16-28(35)26-14-23(17-36-32(26)27)25-15-24(34)9-10-29(25)42-19-38-39-40-42;1-40-30(39)13-20-5-7-21(8-6-20)29-18-37-32(38(29)19-41-11-12-42(2,3)4)26-16-27(34)25-14-22(17-36-31(25)26)24-15-23(33)9-10-28(24)35;1-39-27(37)8-16-2-4-17(5-3-16)18-10-25(31-13-18)23-12-24(30)22-9-19(14-36(38)28(22)23)21-11-20(29)6-7-26(21)35-15-32-33-34-35;1-18-12-23(26-22(18)14-21(28)15-29-26)27-30-16-24(31(27)17-34-10-11-35(3,4)5)20-8-6-19(7-9-20)13-25(32)33-2;1-33-24(32)11-17-5-7-18(8-6-17)23-15-30-26(31(23)16-34-9-10-35(2,3)4)21-13-22(28)20-12-19(27)14-29-25(20)21;1-33-24(32)11-17-5-7-18(8-6-17)22-15-29-26(30(22)16-34-9-10-35(2,3)4)21-13-23(31)20-12-19(27)14-28-25(20)21;1-11(2)12(3,4)17-13(16-11)9-7-8(14)5-6-10(9)15;1-6-2-4-7(5-3-6)11(8,9)10;5-9(6)7-1-3-8-4-2-7;1-5-4(6-2)7-3;2-1(3,4)5;1-3-2;/h5-10,14-15,17-19,27-28H,11-13,16,20H2,1-4H3;5-10,14-15,17-18,26-27H,11-13,16,19,35H2,1-4H3;2-7,9,11,13-15,23-24H,8,10,12H2,1H3;6-9,14-16,18,23H,10-13,17H2,1-5H3;5-8,12,14-15,21-22H,9-11,13,16H2,1-4H3;5-8,12,14-15,21,23,31H,9-11,13,16H2,1-4H3;5-7H,15H2,1-4H3;2-5H,1H3,(H,8,9,10);1-4H2;4H,1-3H3;;;/q;;;;;;;;+1;;2*-1;+1
InChIKeyGFTFEWGKCNSGTH-UHFFFAOYSA-N
MW4327.92 g/mol
LogP40.36
Rot. Bonds59

About sodium;4-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;difluoro(morpholin-4-ium-4-ylidene)-λ4-sulfane;methyl 2-[4-[2-[3-(2-amino-5-chlorophenyl)-5-fluoro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]acetate;4-methylbenzenesulfonic acid;methyl 2-[4-[2-(3-bromo-5-fluoro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]acetate;methyl 2-[4-[2-(3-bromo-5-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]acetate;methyl 2-[4-[2-(3-bromo-5-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]acetate;methyl 2-[4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-fluoro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]acetate;methyl 2-[4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-fluoro-1-oxido-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-7-yl]-3H-pyrrol-4-yl]phenyl]acetate;trimethoxymethane;azide;tetrafluoroborate

sodium;4-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;difluoro(morpholin-4-ium-4-ylidene)-λ4-sulfane;methyl 2-[4-[2-[3-(2-amino-5-chlorophenyl)-5-fluoro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]acetate;4-methylbenzenesulfonic acid;methyl 2-[4-[2-(3-bromo-5-fluoro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]acetate;methyl 2-[4-[2-(3-bromo-5-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]acetate;methyl 2-[4-[2-(3-bromo-5-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]acetate;methyl 2-[4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-fluoro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]acetate;methyl 2-[4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-fluoro-1-oxido-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-7-yl]-3H-pyrrol-4-yl]phenyl]acetate;trimethoxymethane;azide;tetrafluoroborate (PubChem CID 160779063) has the molecular formula C199H233B2Br3Cl4F10N31NaO28S2Si5 and a molecular weight of 4327.92 g/mol. Its IUPAC name is sodium;4-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;difluoro(morpholin-4-ium-4-ylidene)-λ4-sulfane;methyl 2-[4-[2-[3-(2-amino-5-chlorophenyl)-5-fluoro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]acetate;4-methylbenzenesulfonic acid;methyl 2-[4-[2-(3-bromo-5-fluoro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]acetate;methyl 2-[4-[2-(3-bromo-5-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]acetate;methyl 2-[4-[2-(3-bromo-5-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]acetate;methyl 2-[4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-fluoro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]acetate;methyl 2-[4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-fluoro-1-oxido-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-7-yl]-3H-pyrrol-4-yl]phenyl]acetate;trimethoxymethane;azide;tetrafluoroborate.

Molecular Properties

Compound Namesodium;4-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;difluoro(morpholin-4-ium-4-ylidene)-λ4-sulfane;methyl 2-[4-[2-[3-(2-amino-5-chlorophenyl)-5-fluoro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]acetate;4-methylbenzenesulfonic acid;methyl 2-[4-[2-(3-bromo-5-fluoro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]acetate;methyl 2-[4-[2-(3-bromo-5-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]acetate;methyl 2-[4-[2-(3-bromo-5-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]acetate;methyl 2-[4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-fluoro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]acetate;methyl 2-[4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-fluoro-1-oxido-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-7-yl]-3H-pyrrol-4-yl]phenyl]acetate;trimethoxymethane;azide;tetrafluoroborate
PubChem CID160779063
Molecular FormulaC199H233B2Br3Cl4F10N31NaO28S2Si5
Molecular Weight4327.92 g/mol
Exact Mass4320.23
IUPAC Namesodium;4-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;difluoro(morpholin-4-ium-4-ylidene)-λ4-sulfane;methyl 2-[4-[2-[3-(2-amino-5-chlorophenyl)-5-fluoro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]acetate;4-methylbenzenesulfonic acid;methyl 2-[4-[2-(3-bromo-5-fluoro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]acetate;methyl 2-[4-[2-(3-bromo-5-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]acetate;methyl 2-[4-[2-(3-bromo-5-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]acetate;methyl 2-[4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-fluoro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]acetate;methyl 2-[4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-fluoro-1-oxido-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-7-yl]-3H-pyrrol-4-yl]phenyl]acetate;trimethoxymethane;azide;tetrafluoroborate
SMILESCC1(C)OB(c2cc(Cl)ccc2N)OC1(C)C.COC(=O)Cc1ccc(-c2cnc(C3CC(C)c4cc(Br)cnc43)n2COCC[Si](C)(C)C)cc1.COC(=O)Cc1ccc(-c2cnc(C3CC(F)c4cc(-c5cc(Cl)ccc5-n5cnnn5)cnc43)n2COCC[Si](C)(C)C)cc1.COC(=O)Cc1ccc(-c2cnc(C3CC(F)c4cc(-c5cc(Cl)ccc5N)cnc43)n2COCC[Si](C)(C)C)cc1.COC(=O)Cc1ccc(-c2cnc(C3CC(F)c4cc(Br)cnc43)n2COCC[Si](C)(C)C)cc1.COC(=O)Cc1ccc(-c2cnc(C3CC(O)c4cc(Br)cnc43)n2COCC[Si](C)(C)C)cc1.COC(=O)Cc1ccc(C2=CN=C(C3CC(F)c4cc(-c5cc(Cl)ccc5-n5cnnn5)c[n+]([O-])c43)C2)cc1.COC(OC)OC.Cc1ccc(S(=O)(=O)O)cc1.FS(F)=[N+]1CCOCC1.F[B-](F)(F)F.[N-]=[N+]=[N-].[Na+]
InChIInChI=1S/C33H35ClFN7O3Si.C32H36ClFN4O3Si.C28H22ClFN6O3.C27H34BrN3O3Si.C26H31BrFN3O3Si.C26H32BrN3O4Si.C12H17BClNO2.C7H8O3S.C4H8F2NOS.C4H10O3.BF4.N3.Na/c1-44-31(43)13-21-5-7-22(8-6-21)30-18-37-33(41(30)20-45-11-12-46(2,3)4)27-16-28(35)26-14-23(17-36-32(26)27)25-15-24(34)9-10-29(25)42-19-38-39-40-42;1-40-30(39)13-20-5-7-21(8-6-20)29-18-37-32(38(29)19-41-11-12-42(2,3)4)26-16-27(34)25-14-22(17-36-31(25)26)24-15-23(33)9-10-28(24)35;1-39-27(37)8-16-2-4-17(5-3-16)18-10-25(31-13-18)23-12-24(30)22-9-19(14-36(38)28(22)23)21-11-20(29)6-7-26(21)35-15-32-33-34-35;1-18-12-23(26-22(18)14-21(28)15-29-26)27-30-16-24(31(27)17-34-10-11-35(3,4)5)20-8-6-19(7-9-20)13-25(32)33-2;1-33-24(32)11-17-5-7-18(8-6-17)23-15-30-26(31(23)16-34-9-10-35(2,3)4)21-13-22(28)20-12-19(27)14-29-25(20)21;1-33-24(32)11-17-5-7-18(8-6-17)22-15-29-26(30(22)16-34-9-10-35(2,3)4)21-13-23(31)20-12-19(27)14-28-25(20)21;1-11(2)12(3,4)17-13(16-11)9-7-8(14)5-6-10(9)15;1-6-2-4-7(5-3-6)11(8,9)10;5-9(6)7-1-3-8-4-2-7;1-5-4(6-2)7-3;2-1(3,4)5;1-3-2;/h5-10,14-15,17-19,27-28H,11-13,16,20H2,1-4H3;5-10,14-15,17-18,26-27H,11-13,16,19,35H2,1-4H3;2-7,9,11,13-15,23-24H,8,10,12H2,1H3;6-9,14-16,18,23H,10-13,17H2,1-5H3;5-8,12,14-15,21-22H,9-11,13,16H2,1-4H3;5-8,12,14-15,21,23,31H,9-11,13,16H2,1-4H3;5-7H,15H2,1-4H3;2-5H,1H3,(H,8,9,10);1-4H2;4H,1-3H3;;;/q;;;;;;;;+1;;2*-1;+1
InChIKeyGFTFEWGKCNSGTH-UHFFFAOYSA-N
XLogP40.36
TPSA727.73 Ų
H-Bond Donors4
H-Bond Acceptors53
Rotatable Bonds59
Heavy Atoms285
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004327.92
LogP ≤ 540.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1053

Analyze sodium;4-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;difluoro(morpholin-4-ium-4-ylidene)-λ4-sulfane;methyl 2-[4-[2-[3-(2-amino-5-chlorophenyl)-5-fluoro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]acetate;4-methylbenzenesulfonic acid;methyl 2-[4-[2-(3-bromo-5-fluoro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]acetate;methyl 2-[4-[2-(3-bromo-5-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]acetate;methyl 2-[4-[2-(3-bromo-5-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]acetate;methyl 2-[4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-fluoro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]acetate;methyl 2-[4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-fluoro-1-oxido-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-7-yl]-3H-pyrrol-4-yl]phenyl]acetate;trimethoxymethane;azide;tetrafluoroborate with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;4-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;difluoro(morpholin-4-ium-4-ylidene)-λ4-sulfane;methyl 2-[4-[2-[3-(2-amino-5-chlorophenyl)-5-fluoro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]acetate;4-methylbenzenesulfonic acid;methyl 2-[4-[2-(3-bromo-5-fluoro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]acetate;methyl 2-[4-[2-(3-bromo-5-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]acetate;methyl 2-[4-[2-(3-bromo-5-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]acetate;methyl 2-[4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-fluoro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]acetate;methyl 2-[4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-fluoro-1-oxido-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-7-yl]-3H-pyrrol-4-yl]phenyl]acetate;trimethoxymethane;azide;tetrafluoroborate?
The IUPAC name of sodium;4-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;difluoro(morpholin-4-ium-4-ylidene)-λ4-sulfane;methyl 2-[4-[2-[3-(2-amino-5-chlorophenyl)-5-fluoro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]acetate;4-methylbenzenesulfonic acid;methyl 2-[4-[2-(3-bromo-5-fluoro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]acetate;methyl 2-[4-[2-(3-bromo-5-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]acetate;methyl 2-[4-[2-(3-bromo-5-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]acetate;methyl 2-[4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-fluoro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]acetate;methyl 2-[4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-fluoro-1-oxido-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-7-yl]-3H-pyrrol-4-yl]phenyl]acetate;trimethoxymethane;azide;tetrafluoroborate (CID 160779063) is sodium;4-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;difluoro(morpholin-4-ium-4-ylidene)-λ4-sulfane;methyl 2-[4-[2-[3-(2-amino-5-chlorophenyl)-5-fluoro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]acetate;4-methylbenzenesulfonic acid;methyl 2-[4-[2-(3-bromo-5-fluoro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]acetate;methyl 2-[4-[2-(3-bromo-5-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]acetate;methyl 2-[4-[2-(3-bromo-5-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]acetate;methyl 2-[4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-fluoro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]acetate;methyl 2-[4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-fluoro-1-oxido-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-7-yl]-3H-pyrrol-4-yl]phenyl]acetate;trimethoxymethane;azide;tetrafluoroborate.
What is the SMILES notation for sodium;4-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;difluoro(morpholin-4-ium-4-ylidene)-λ4-sulfane;methyl 2-[4-[2-[3-(2-amino-5-chlorophenyl)-5-fluoro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]acetate;4-methylbenzenesulfonic acid;methyl 2-[4-[2-(3-bromo-5-fluoro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]acetate;methyl 2-[4-[2-(3-bromo-5-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]acetate;methyl 2-[4-[2-(3-bromo-5-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]acetate;methyl 2-[4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-fluoro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]acetate;methyl 2-[4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-fluoro-1-oxido-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-7-yl]-3H-pyrrol-4-yl]phenyl]acetate;trimethoxymethane;azide;tetrafluoroborate?
The canonical SMILES for sodium;4-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;difluoro(morpholin-4-ium-4-ylidene)-λ4-sulfane;methyl 2-[4-[2-[3-(2-amino-5-chlorophenyl)-5-fluoro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]acetate;4-methylbenzenesulfonic acid;methyl 2-[4-[2-(3-bromo-5-fluoro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]acetate;methyl 2-[4-[2-(3-bromo-5-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]acetate;methyl 2-[4-[2-(3-bromo-5-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]acetate;methyl 2-[4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-fluoro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]acetate;methyl 2-[4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-fluoro-1-oxido-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-7-yl]-3H-pyrrol-4-yl]phenyl]acetate;trimethoxymethane;azide;tetrafluoroborate is CC1(C)OB(c2cc(Cl)ccc2N)OC1(C)C.COC(=O)Cc1ccc(-c2cnc(C3CC(C)c4cc(Br)cnc43)n2COCC[Si](C)(C)C)cc1.COC(=O)Cc1ccc(-c2cnc(C3CC(F)c4cc(-c5cc(Cl)ccc5-n5cnnn5)cnc43)n2COCC[Si](C)(C)C)cc1.COC(=O)Cc1ccc(-c2cnc(C3CC(F)c4cc(-c5cc(Cl)ccc5N)cnc43)n2COCC[Si](C)(C)C)cc1.COC(=O)Cc1ccc(-c2cnc(C3CC(F)c4cc(Br)cnc43)n2COCC[Si](C)(C)C)cc1.COC(=O)Cc1ccc(-c2cnc(C3CC(O)c4cc(Br)cnc43)n2COCC[Si](C)(C)C)cc1.COC(=O)Cc1ccc(C2=CN=C(C3CC(F)c4cc(-c5cc(Cl)ccc5-n5cnnn5)c[n+]([O-])c43)C2)cc1.COC(OC)OC.Cc1ccc(S(=O)(=O)O)cc1.FS(F)=[N+]1CCOCC1.F[B-](F)(F)F.[N-]=[N+]=[N-].[Na+].
What is the InChIKey of sodium;4-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;difluoro(morpholin-4-ium-4-ylidene)-λ4-sulfane;methyl 2-[4-[2-[3-(2-amino-5-chlorophenyl)-5-fluoro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]acetate;4-methylbenzenesulfonic acid;methyl 2-[4-[2-(3-bromo-5-fluoro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]acetate;methyl 2-[4-[2-(3-bromo-5-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]acetate;methyl 2-[4-[2-(3-bromo-5-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]acetate;methyl 2-[4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-fluoro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]acetate;methyl 2-[4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-fluoro-1-oxido-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-7-yl]-3H-pyrrol-4-yl]phenyl]acetate;trimethoxymethane;azide;tetrafluoroborate?
The InChIKey is GFTFEWGKCNSGTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35ClFN7O3Si.C32H36ClFN4O3Si.C28H22ClFN6O3.C27H34BrN3O3Si.C26H31BrFN3O3Si.C26H32BrN3O4Si.C12H17BClNO2.C7H8O3S.C4H8F2NOS.C4H10O3.BF4.N3.Na/c1-44-31(43)13-21-5-7-22(8-6-21)30-18-37-33(41(30)20-45-11-12-46(2,3)4)27-16-28(35)26-14-23(17-36-32(26)27)25-15-24(34)9-10-29(25)42-19-38-39-40-42;1-40-30(39)13-20-5-7-21(8-6-20)29-18-37-32(38(29)19-41-11-12-42(2,3)4)26-16-27(34)25-14-22(17-36-31(25)26)24-15-23(33)9-10-28(24)35;1-39-27(37)8-16-2-4-17(5-3-16)18-10-25(31-13-18)23-12-24(30)22-9-19(14-36(38)28(22)23)21-11-20(29)6-7-26(21)35-15-32-33-34-35;1-18-12-23(26-22(18)14-21(28)15-29-26)27-30-16-24(31(27)17-34-10-11-35(3,4)5)20-8-6-19(7-9-20)13-25(32)33-2;1-33-24(32)11-17-5-7-18(8-6-17)23-15-30-26(31(23)16-34-9-10-35(2,3)4)21-13-22(28)20-12-19(27)14-29-25(20)21;1-33-24(32)11-17-5-7-18(8-6-17)22-15-29-26(30(22)16-34-9-10-35(2,3)4)21-13-23(31)20-12-19(27)14-28-25(20)21;1-11(2)12(3,4)17-13(16-11)9-7-8(14)5-6-10(9)15;1-6-2-4-7(5-3-6)11(8,9)10;5-9(6)7-1-3-8-4-2-7;1-5-4(6-2)7-3;2-1(3,4)5;1-3-2;/h5-10,14-15,17-19,27-28H,11-13,16,20H2,1-4H3;5-10,14-15,17-18,26-27H,11-13,16,19,35H2,1-4H3;2-7,9,11,13-15,23-24H,8,10,12H2,1H3;6-9,14-16,18,23H,10-13,17H2,1-5H3;5-8,12,14-15,21-22H,9-11,13,16H2,1-4H3;5-8,12,14-15,21,23,31H,9-11,13,16H2,1-4H3;5-7H,15H2,1-4H3;2-5H,1H3,(H,8,9,10);1-4H2;4H,1-3H3;;;/q;;;;;;;;+1;;2*-1;+1.
What are the key properties of sodium;4-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;difluoro(morpholin-4-ium-4-ylidene)-λ4-sulfane;methyl 2-[4-[2-[3-(2-amino-5-chlorophenyl)-5-fluoro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]acetate;4-methylbenzenesulfonic acid;methyl 2-[4-[2-(3-bromo-5-fluoro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]acetate;methyl 2-[4-[2-(3-bromo-5-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]acetate;methyl 2-[4-[2-(3-bromo-5-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]acetate;methyl 2-[4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-fluoro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]acetate;methyl 2-[4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-fluoro-1-oxido-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-7-yl]-3H-pyrrol-4-yl]phenyl]acetate;trimethoxymethane;azide;tetrafluoroborate?
sodium;4-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;difluoro(morpholin-4-ium-4-ylidene)-λ4-sulfane;methyl 2-[4-[2-[3-(2-amino-5-chlorophenyl)-5-fluoro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]acetate;4-methylbenzenesulfonic acid;methyl 2-[4-[2-(3-bromo-5-fluoro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]acetate;methyl 2-[4-[2-(3-bromo-5-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]acetate;methyl 2-[4-[2-(3-bromo-5-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]acetate;methyl 2-[4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-fluoro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]acetate;methyl 2-[4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-fluoro-1-oxido-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-7-yl]-3H-pyrrol-4-yl]phenyl]acetate;trimethoxymethane;azide;tetrafluoroborate has a molecular weight of 4327.92 g/mol, XLogP of 40.36, 59 rotatable bonds, 4 hydrogen bond donors, and 53 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;4-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;difluoro(morpholin-4-ium-4-ylidene)-λ4-sulfane;methyl 2-[4-[2-[3-(2-amino-5-chlorophenyl)-5-fluoro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]acetate;4-methylbenzenesulfonic acid;methyl 2-[4-[2-(3-bromo-5-fluoro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]acetate;methyl 2-[4-[2-(3-bromo-5-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]acetate;methyl 2-[4-[2-(3-bromo-5-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]acetate;methyl 2-[4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-fluoro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]acetate;methyl 2-[4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-fluoro-1-oxido-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-7-yl]-3H-pyrrol-4-yl]phenyl]acetate;trimethoxymethane;azide;tetrafluoroborate is sourced from PubChem (CID 160779063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).