lithium;dipotassium;2-[6-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-1-benzofuran-5-yl]acetic acid;[3-(aminomethyl)phenyl]boronic acid;6-[(7-bromo-1-benzofuran-5-yl)methoxy]-1-benzofuran-5-carbaldehyde;6-[(7-bromo-1-benzofuran-5-yl)methoxy]-5-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]-1-benzofuran;7-bromo-5-(bromomethyl)-1-benzofuran;ethanol;ethyl 2-[6-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-1-benzofuran-5-yl]acetate;ethyl 2-[6-[(7-bromo-1-benzofuran-5-yl)methoxy]-1-benzofuran-5-yl]acetate;hydride;6-hydroxy-1-benzofuran-5-carbaldehyde;methylsulfanyl(methylsulfinyl)methane;oxido formate;hydroxide;dihydrochloride

C145H132BBr5Cl2K2LiN3O35S4 — CID 167658234

IUPAClithium;dipotassium;2-[6-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-1-benzofuran-5-yl]acetic acid;[3-(aminomethyl)phenyl]boronic acid;6-[(7-bromo-1-benzofuran-5-yl)methoxy]-1-benzofuran-5-carbaldehyde;6-[(7-bromo-1-benzofuran-5-yl)methoxy]-5-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]-1-benzofuran;7-bromo-5-(bromomethyl)-1-benzofuran;ethanol;ethyl 2-[6-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-1-benzofuran-5-yl]acetate;ethyl 2-[6-[(7-bromo-1-benzofuran-5-yl)methoxy]-1-benzofuran-5-yl]acetate;hydride;6-hydroxy-1-benzofuran-5-carbaldehyde;methylsulfanyl(methylsulfinyl)methane;oxido formate;hydroxide;dihydrochloride
SMILESBrCc1cc(Br)c2occc2c1.CCO.CCOC(=O)Cc1cc2ccoc2cc1OCc1cc(-c2cccc(CN)c2)c2occc2c1.CCOC(=O)Cc1cc2ccoc2cc1OCc1cc(Br)c2occc2c1.CS/C(=C\c1cc2ccoc2cc1OCc1cc(Br)c2occc2c1)S(C)=O.CSCS(C)=O.Cl.Cl.NCc1cccc(-c2cc(COc3cc4occc4cc3CC(=O)O)cc3ccoc23)c1.NCc1cccc(B(O)O)c1.O=CO[O-].O=Cc1cc2ccoc2cc1O.O=Cc1cc2ccoc2cc1OCc1cc(Br)c2occc2c1.[H-].[K+].[K+].[Li+].[OH-]
InChIInChI=1S/C28H25NO5.C26H21NO5.C21H17BrO5.C21H17BrO4S2.C18H11BrO4.C9H6Br2O.C9H6O3.C7H10BNO2.C3H8OS2.C2H6O.CH2O3.2ClH.2K.Li.H2O.H/c1-2-31-27(30)14-23-13-21-6-8-32-25(21)15-26(23)34-17-19-11-22-7-9-33-28(22)24(12-19)20-5-3-4-18(10-20)16-29;27-14-16-2-1-3-18(8-16)22-10-17(9-20-5-7-31-26(20)22)15-32-24-13-23-19(4-6-30-23)11-21(24)12-25(28)29;1-2-24-20(23)10-16-9-14-3-5-25-18(14)11-19(16)27-12-13-7-15-4-6-26-21(15)17(22)8-13;1-27-20(28(2)23)10-16-9-14-3-5-24-18(14)11-19(16)26-12-13-7-15-4-6-25-21(15)17(22)8-13;19-15-6-11(5-13-2-4-22-18(13)15)10-23-17-8-16-12(1-3-21-16)7-14(17)9-20;10-5-6-3-7-1-2-12-9(7)8(11)4-6;10-5-7-3-6-1-2-12-9(6)4-8(7)11;9-5-6-2-1-3-7(4-6)8(10)11;1-5-3-6(2)4;1-2-3;2-1-4-3;;;;;;;/h3-13,15H,2,14,16-17,29H2,1H3;1-11,13H,12,14-15,27H2,(H,28,29);3-9,11H,2,10,12H2,1H3;3-11H,12H2,1-2H3;1-9H,10H2;1-4H,5H2;1-5,11H;1-4,10-11H,5,9H2;3H2,1-2H3;3H,2H2,1H3;1,3H;2*1H;;;;1H2;/q;;;;;;;;;;;;;3*+1;;-1/p-2/b;;;20-10+;;;;;;;;;;;;;;
InChIKeyKXJTYEVPOFCFIY-SVXSIBCCSA-L
MW3171.28 g/mol
LogP24.80
Rot. Bonds38

About lithium;dipotassium;2-[6-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-1-benzofuran-5-yl]acetic acid;[3-(aminomethyl)phenyl]boronic acid;6-[(7-bromo-1-benzofuran-5-yl)methoxy]-1-benzofuran-5-carbaldehyde;6-[(7-bromo-1-benzofuran-5-yl)methoxy]-5-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]-1-benzofuran;7-bromo-5-(bromomethyl)-1-benzofuran;ethanol;ethyl 2-[6-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-1-benzofuran-5-yl]acetate;ethyl 2-[6-[(7-bromo-1-benzofuran-5-yl)methoxy]-1-benzofuran-5-yl]acetate;hydride;6-hydroxy-1-benzofuran-5-carbaldehyde;methylsulfanyl(methylsulfinyl)methane;oxido formate;hydroxide;dihydrochloride

lithium;dipotassium;2-[6-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-1-benzofuran-5-yl]acetic acid;[3-(aminomethyl)phenyl]boronic acid;6-[(7-bromo-1-benzofuran-5-yl)methoxy]-1-benzofuran-5-carbaldehyde;6-[(7-bromo-1-benzofuran-5-yl)methoxy]-5-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]-1-benzofuran;7-bromo-5-(bromomethyl)-1-benzofuran;ethanol;ethyl 2-[6-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-1-benzofuran-5-yl]acetate;ethyl 2-[6-[(7-bromo-1-benzofuran-5-yl)methoxy]-1-benzofuran-5-yl]acetate;hydride;6-hydroxy-1-benzofuran-5-carbaldehyde;methylsulfanyl(methylsulfinyl)methane;oxido formate;hydroxide;dihydrochloride (PubChem CID 167658234) has the molecular formula C145H132BBr5Cl2K2LiN3O35S4 and a molecular weight of 3171.28 g/mol. Its IUPAC name is lithium;dipotassium;2-[6-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-1-benzofuran-5-yl]acetic acid;[3-(aminomethyl)phenyl]boronic acid;6-[(7-bromo-1-benzofuran-5-yl)methoxy]-1-benzofuran-5-carbaldehyde;6-[(7-bromo-1-benzofuran-5-yl)methoxy]-5-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]-1-benzofuran;7-bromo-5-(bromomethyl)-1-benzofuran;ethanol;ethyl 2-[6-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-1-benzofuran-5-yl]acetate;ethyl 2-[6-[(7-bromo-1-benzofuran-5-yl)methoxy]-1-benzofuran-5-yl]acetate;hydride;6-hydroxy-1-benzofuran-5-carbaldehyde;methylsulfanyl(methylsulfinyl)methane;oxido formate;hydroxide;dihydrochloride.

Molecular Properties

Compound Namelithium;dipotassium;2-[6-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-1-benzofuran-5-yl]acetic acid;[3-(aminomethyl)phenyl]boronic acid;6-[(7-bromo-1-benzofuran-5-yl)methoxy]-1-benzofuran-5-carbaldehyde;6-[(7-bromo-1-benzofuran-5-yl)methoxy]-5-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]-1-benzofuran;7-bromo-5-(bromomethyl)-1-benzofuran;ethanol;ethyl 2-[6-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-1-benzofuran-5-yl]acetate;ethyl 2-[6-[(7-bromo-1-benzofuran-5-yl)methoxy]-1-benzofuran-5-yl]acetate;hydride;6-hydroxy-1-benzofuran-5-carbaldehyde;methylsulfanyl(methylsulfinyl)methane;oxido formate;hydroxide;dihydrochloride
PubChem CID167658234
Molecular FormulaC145H132BBr5Cl2K2LiN3O35S4
Molecular Weight3171.28 g/mol
Exact Mass3163.23
IUPAC Namelithium;dipotassium;2-[6-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-1-benzofuran-5-yl]acetic acid;[3-(aminomethyl)phenyl]boronic acid;6-[(7-bromo-1-benzofuran-5-yl)methoxy]-1-benzofuran-5-carbaldehyde;6-[(7-bromo-1-benzofuran-5-yl)methoxy]-5-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]-1-benzofuran;7-bromo-5-(bromomethyl)-1-benzofuran;ethanol;ethyl 2-[6-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-1-benzofuran-5-yl]acetate;ethyl 2-[6-[(7-bromo-1-benzofuran-5-yl)methoxy]-1-benzofuran-5-yl]acetate;hydride;6-hydroxy-1-benzofuran-5-carbaldehyde;methylsulfanyl(methylsulfinyl)methane;oxido formate;hydroxide;dihydrochloride
SMILESBrCc1cc(Br)c2occc2c1.CCO.CCOC(=O)Cc1cc2ccoc2cc1OCc1cc(-c2cccc(CN)c2)c2occc2c1.CCOC(=O)Cc1cc2ccoc2cc1OCc1cc(Br)c2occc2c1.CS/C(=C\c1cc2ccoc2cc1OCc1cc(Br)c2occc2c1)S(C)=O.CSCS(C)=O.Cl.Cl.NCc1cccc(-c2cc(COc3cc4occc4cc3CC(=O)O)cc3ccoc23)c1.NCc1cccc(B(O)O)c1.O=CO[O-].O=Cc1cc2ccoc2cc1O.O=Cc1cc2ccoc2cc1OCc1cc(Br)c2occc2c1.[H-].[K+].[K+].[Li+].[OH-]
InChIInChI=1S/C28H25NO5.C26H21NO5.C21H17BrO5.C21H17BrO4S2.C18H11BrO4.C9H6Br2O.C9H6O3.C7H10BNO2.C3H8OS2.C2H6O.CH2O3.2ClH.2K.Li.H2O.H/c1-2-31-27(30)14-23-13-21-6-8-32-25(21)15-26(23)34-17-19-11-22-7-9-33-28(22)24(12-19)20-5-3-4-18(10-20)16-29;27-14-16-2-1-3-18(8-16)22-10-17(9-20-5-7-31-26(20)22)15-32-24-13-23-19(4-6-30-23)11-21(24)12-25(28)29;1-2-24-20(23)10-16-9-14-3-5-25-18(14)11-19(16)27-12-13-7-15-4-6-26-21(15)17(22)8-13;1-27-20(28(2)23)10-16-9-14-3-5-24-18(14)11-19(16)26-12-13-7-15-4-6-25-21(15)17(22)8-13;19-15-6-11(5-13-2-4-22-18(13)15)10-23-17-8-16-12(1-3-21-16)7-14(17)9-20;10-5-6-3-7-1-2-12-9(7)8(11)4-6;10-5-7-3-6-1-2-12-9(6)4-8(7)11;9-5-6-2-1-3-7(4-6)8(10)11;1-5-3-6(2)4;1-2-3;2-1-4-3;;;;;;;/h3-13,15H,2,14,16-17,29H2,1H3;1-11,13H,12,14-15,27H2,(H,28,29);3-9,11H,2,10,12H2,1H3;3-11H,12H2,1-2H3;1-9H,10H2;1-4H,5H2;1-5,11H;1-4,10-11H,5,9H2;3H2,1-2H3;3H,2H2,1H3;1,3H;2*1H;;;;1H2;/q;;;;;;;;;;;;;3*+1;;-1/p-2/b;;;20-10+;;;;;;;;;;;;;;
InChIKeyKXJTYEVPOFCFIY-SVXSIBCCSA-L
XLogP24.80
TPSA600.35 Ų
H-Bond Donors8
H-Bond Acceptors39
Rotatable Bonds38
Heavy Atoms198
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003171.28
LogP ≤ 524.80
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1039

Computed Properties (RDKit)

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

Analyze lithium;dipotassium;2-[6-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-1-benzofuran-5-yl]acetic acid;[3-(aminomethyl)phenyl]boronic acid;6-[(7-bromo-1-benzofuran-5-yl)methoxy]-1-benzofuran-5-carbaldehyde;6-[(7-bromo-1-benzofuran-5-yl)methoxy]-5-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]-1-benzofuran;7-bromo-5-(bromomethyl)-1-benzofuran;ethanol;ethyl 2-[6-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-1-benzofuran-5-yl]acetate;ethyl 2-[6-[(7-bromo-1-benzofuran-5-yl)methoxy]-1-benzofuran-5-yl]acetate;hydride;6-hydroxy-1-benzofuran-5-carbaldehyde;methylsulfanyl(methylsulfinyl)methane;oxido formate;hydroxide;dihydrochloride with MolForge

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Related Compounds

dipotassium;2-[(7-bromo-1-benzofuran-5-yl)methoxy]-4-(trifluoromethyl)benzaldehyde;7-bromo-5-(bromomethyl)-1-benzofuran;7-bromo-5-[[2-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]-5-(trifluoromethyl)phenoxy]methyl]-1-benzofuran;ethanol;hydride;2-hydroxy-4-methylbenzaldehyde;methane;methylsulfanyl(methylsulfinyl)methane;oxido formate;hydrochloride
CID 159405498
[3-(aminomethyl)phenyl]boronic acid;(7-bromo-2-fluoro-1-benzofuran-5-yl)methanol;ethanol;ethyl 2-[2-[(7-bromo-2-fluoro-1-benzofuran-5-yl)methoxy]-4-ethylphenyl]acetate;ethyl 2-(4-ethyl-2-hydroxyphenyl)acetate;ethyl 2-(4-ethyl-2-methylphenyl)acetate;4-ethyl-2-methylbenzaldehyde;4-ethyl-2-methyl-1-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]benzene;methylsulfanyl(methylsulfinyl)methane;tribromoborane;dihydrochloride
CID 159170615
lithium;dipotassium;2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetic acid;[3-(aminomethyl)-2-fluorophenyl]boronic acid;7-bromo-5-(bromomethyl)-1-benzofuran;ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate;ethyl 2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-4-methylphenyl]acetate;ethyl 2-(2-hydroxy-4-methylphenyl)acetate;hydride;oxido formate;hydroxide;hydrochloride
CID 157166455
2-[6-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-1-benzofuran-5-yl]acetic acid;ethane
CID 153350494
CID 159441523
CID 159441523
CID 167668082
CID 167668082
7-bromo-5-[[4,5-dimethyl-2-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]phenoxy]methyl]-1-benzofuran
CID 139576520
lithium;2-[4-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-1-benzofuran-5-yl]acetic acid;ethyl 2-[4-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-1-benzofuran-5-yl]acetate;hydroxide
CID 161253092
2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-4,5-dimethylphenyl]acetic acid
CID 139560861
ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate
CID 139560842
lithium;2-[2-[[4-[3-(aminomethyl)phenyl]-1-benzofuran-6-yl]methoxy]phenyl]acetic acid;[3-(aminomethyl)phenyl]boronic acid;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-benzofuran-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(4-methylsulfonyloxy-1-benzofuran-6-yl)methoxy]phenyl]acetate;hydroxide;hydrochloride
CID 167617122
ethyl 2-[4-acetyl-2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 139560365

Frequently Asked Questions

What is the IUPAC name of lithium;dipotassium;2-[6-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-1-benzofuran-5-yl]acetic acid;[3-(aminomethyl)phenyl]boronic acid;6-[(7-bromo-1-benzofuran-5-yl)methoxy]-1-benzofuran-5-carbaldehyde;6-[(7-bromo-1-benzofuran-5-yl)methoxy]-5-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]-1-benzofuran;7-bromo-5-(bromomethyl)-1-benzofuran;ethanol;ethyl 2-[6-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-1-benzofuran-5-yl]acetate;ethyl 2-[6-[(7-bromo-1-benzofuran-5-yl)methoxy]-1-benzofuran-5-yl]acetate;hydride;6-hydroxy-1-benzofuran-5-carbaldehyde;methylsulfanyl(methylsulfinyl)methane;oxido formate;hydroxide;dihydrochloride?
The IUPAC name of lithium;dipotassium;2-[6-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-1-benzofuran-5-yl]acetic acid;[3-(aminomethyl)phenyl]boronic acid;6-[(7-bromo-1-benzofuran-5-yl)methoxy]-1-benzofuran-5-carbaldehyde;6-[(7-bromo-1-benzofuran-5-yl)methoxy]-5-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]-1-benzofuran;7-bromo-5-(bromomethyl)-1-benzofuran;ethanol;ethyl 2-[6-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-1-benzofuran-5-yl]acetate;ethyl 2-[6-[(7-bromo-1-benzofuran-5-yl)methoxy]-1-benzofuran-5-yl]acetate;hydride;6-hydroxy-1-benzofuran-5-carbaldehyde;methylsulfanyl(methylsulfinyl)methane;oxido formate;hydroxide;dihydrochloride (CID 167658234) is lithium;dipotassium;2-[6-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-1-benzofuran-5-yl]acetic acid;[3-(aminomethyl)phenyl]boronic acid;6-[(7-bromo-1-benzofuran-5-yl)methoxy]-1-benzofuran-5-carbaldehyde;6-[(7-bromo-1-benzofuran-5-yl)methoxy]-5-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]-1-benzofuran;7-bromo-5-(bromomethyl)-1-benzofuran;ethanol;ethyl 2-[6-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-1-benzofuran-5-yl]acetate;ethyl 2-[6-[(7-bromo-1-benzofuran-5-yl)methoxy]-1-benzofuran-5-yl]acetate;hydride;6-hydroxy-1-benzofuran-5-carbaldehyde;methylsulfanyl(methylsulfinyl)methane;oxido formate;hydroxide;dihydrochloride.
What is the SMILES notation for lithium;dipotassium;2-[6-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-1-benzofuran-5-yl]acetic acid;[3-(aminomethyl)phenyl]boronic acid;6-[(7-bromo-1-benzofuran-5-yl)methoxy]-1-benzofuran-5-carbaldehyde;6-[(7-bromo-1-benzofuran-5-yl)methoxy]-5-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]-1-benzofuran;7-bromo-5-(bromomethyl)-1-benzofuran;ethanol;ethyl 2-[6-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-1-benzofuran-5-yl]acetate;ethyl 2-[6-[(7-bromo-1-benzofuran-5-yl)methoxy]-1-benzofuran-5-yl]acetate;hydride;6-hydroxy-1-benzofuran-5-carbaldehyde;methylsulfanyl(methylsulfinyl)methane;oxido formate;hydroxide;dihydrochloride?
The canonical SMILES for lithium;dipotassium;2-[6-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-1-benzofuran-5-yl]acetic acid;[3-(aminomethyl)phenyl]boronic acid;6-[(7-bromo-1-benzofuran-5-yl)methoxy]-1-benzofuran-5-carbaldehyde;6-[(7-bromo-1-benzofuran-5-yl)methoxy]-5-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]-1-benzofuran;7-bromo-5-(bromomethyl)-1-benzofuran;ethanol;ethyl 2-[6-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-1-benzofuran-5-yl]acetate;ethyl 2-[6-[(7-bromo-1-benzofuran-5-yl)methoxy]-1-benzofuran-5-yl]acetate;hydride;6-hydroxy-1-benzofuran-5-carbaldehyde;methylsulfanyl(methylsulfinyl)methane;oxido formate;hydroxide;dihydrochloride is BrCc1cc(Br)c2occc2c1.CCO.CCOC(=O)Cc1cc2ccoc2cc1OCc1cc(-c2cccc(CN)c2)c2occc2c1.CCOC(=O)Cc1cc2ccoc2cc1OCc1cc(Br)c2occc2c1.CS/C(=C\c1cc2ccoc2cc1OCc1cc(Br)c2occc2c1)S(C)=O.CSCS(C)=O.Cl.Cl.NCc1cccc(-c2cc(COc3cc4occc4cc3CC(=O)O)cc3ccoc23)c1.NCc1cccc(B(O)O)c1.O=CO[O-].O=Cc1cc2ccoc2cc1O.O=Cc1cc2ccoc2cc1OCc1cc(Br)c2occc2c1.[H-].[K+].[K+].[Li+].[OH-].
What is the InChIKey of lithium;dipotassium;2-[6-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-1-benzofuran-5-yl]acetic acid;[3-(aminomethyl)phenyl]boronic acid;6-[(7-bromo-1-benzofuran-5-yl)methoxy]-1-benzofuran-5-carbaldehyde;6-[(7-bromo-1-benzofuran-5-yl)methoxy]-5-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]-1-benzofuran;7-bromo-5-(bromomethyl)-1-benzofuran;ethanol;ethyl 2-[6-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-1-benzofuran-5-yl]acetate;ethyl 2-[6-[(7-bromo-1-benzofuran-5-yl)methoxy]-1-benzofuran-5-yl]acetate;hydride;6-hydroxy-1-benzofuran-5-carbaldehyde;methylsulfanyl(methylsulfinyl)methane;oxido formate;hydroxide;dihydrochloride?
The InChIKey is KXJTYEVPOFCFIY-SVXSIBCCSA-L. The full InChI is InChI=1S/C28H25NO5.C26H21NO5.C21H17BrO5.C21H17BrO4S2.C18H11BrO4.C9H6Br2O.C9H6O3.C7H10BNO2.C3H8OS2.C2H6O.CH2O3.2ClH.2K.Li.H2O.H/c1-2-31-27(30)14-23-13-21-6-8-32-25(21)15-26(23)34-17-19-11-22-7-9-33-28(22)24(12-19)20-5-3-4-18(10-20)16-29;27-14-16-2-1-3-18(8-16)22-10-17(9-20-5-7-31-26(20)22)15-32-24-13-23-19(4-6-30-23)11-21(24)12-25(28)29;1-2-24-20(23)10-16-9-14-3-5-25-18(14)11-19(16)27-12-13-7-15-4-6-26-21(15)17(22)8-13;1-27-20(28(2)23)10-16-9-14-3-5-24-18(14)11-19(16)26-12-13-7-15-4-6-25-21(15)17(22)8-13;19-15-6-11(5-13-2-4-22-18(13)15)10-23-17-8-16-12(1-3-21-16)7-14(17)9-20;10-5-6-3-7-1-2-12-9(7)8(11)4-6;10-5-7-3-6-1-2-12-9(6)4-8(7)11;9-5-6-2-1-3-7(4-6)8(10)11;1-5-3-6(2)4;1-2-3;2-1-4-3;;;;;;;/h3-13,15H,2,14,16-17,29H2,1H3;1-11,13H,12,14-15,27H2,(H,28,29);3-9,11H,2,10,12H2,1H3;3-11H,12H2,1-2H3;1-9H,10H2;1-4H,5H2;1-5,11H;1-4,10-11H,5,9H2;3H2,1-2H3;3H,2H2,1H3;1,3H;2*1H;;;;1H2;/q;;;;;;;;;;;;;3*+1;;-1/p-2/b;;;20-10+;;;;;;;;;;;;;;.
What are the key properties of lithium;dipotassium;2-[6-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-1-benzofuran-5-yl]acetic acid;[3-(aminomethyl)phenyl]boronic acid;6-[(7-bromo-1-benzofuran-5-yl)methoxy]-1-benzofuran-5-carbaldehyde;6-[(7-bromo-1-benzofuran-5-yl)methoxy]-5-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]-1-benzofuran;7-bromo-5-(bromomethyl)-1-benzofuran;ethanol;ethyl 2-[6-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-1-benzofuran-5-yl]acetate;ethyl 2-[6-[(7-bromo-1-benzofuran-5-yl)methoxy]-1-benzofuran-5-yl]acetate;hydride;6-hydroxy-1-benzofuran-5-carbaldehyde;methylsulfanyl(methylsulfinyl)methane;oxido formate;hydroxide;dihydrochloride?
lithium;dipotassium;2-[6-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-1-benzofuran-5-yl]acetic acid;[3-(aminomethyl)phenyl]boronic acid;6-[(7-bromo-1-benzofuran-5-yl)methoxy]-1-benzofuran-5-carbaldehyde;6-[(7-bromo-1-benzofuran-5-yl)methoxy]-5-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]-1-benzofuran;7-bromo-5-(bromomethyl)-1-benzofuran;ethanol;ethyl 2-[6-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-1-benzofuran-5-yl]acetate;ethyl 2-[6-[(7-bromo-1-benzofuran-5-yl)methoxy]-1-benzofuran-5-yl]acetate;hydride;6-hydroxy-1-benzofuran-5-carbaldehyde;methylsulfanyl(methylsulfinyl)methane;oxido formate;hydroxide;dihydrochloride has a molecular weight of 3171.28 g/mol, XLogP of 24.80, 38 rotatable bonds, 8 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;dipotassium;2-[6-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-1-benzofuran-5-yl]acetic acid;[3-(aminomethyl)phenyl]boronic acid;6-[(7-bromo-1-benzofuran-5-yl)methoxy]-1-benzofuran-5-carbaldehyde;6-[(7-bromo-1-benzofuran-5-yl)methoxy]-5-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]-1-benzofuran;7-bromo-5-(bromomethyl)-1-benzofuran;ethanol;ethyl 2-[6-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-1-benzofuran-5-yl]acetate;ethyl 2-[6-[(7-bromo-1-benzofuran-5-yl)methoxy]-1-benzofuran-5-yl]acetate;hydride;6-hydroxy-1-benzofuran-5-carbaldehyde;methylsulfanyl(methylsulfinyl)methane;oxido formate;hydroxide;dihydrochloride is sourced from PubChem (CID 167658234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).