dipotassium;acetic acid;4-bromo-2-fluoro-1-nitrobenzene;6-bromo-2-methyl-1-propan-2-ylbenzimidazole;5-bromo-2-nitro-N-propan-2-ylaniline;4-bromo-2-N-propan-2-ylbenzene-1,2-diamine;6-(2-chloropyrimidin-4-yl)-2-methyl-1-propan-2-ylbenzimidazole;hydride;methane;2-methyl-1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;oxido formate;oxolane

C75H98BBr4ClFK2N13O12 — CID 161015093

IUPACdipotassium;acetic acid;4-bromo-2-fluoro-1-nitrobenzene;6-bromo-2-methyl-1-propan-2-ylbenzimidazole;5-bromo-2-nitro-N-propan-2-ylaniline;4-bromo-2-N-propan-2-ylbenzene-1,2-diamine;6-(2-chloropyrimidin-4-yl)-2-methyl-1-propan-2-ylbenzimidazole;hydride;methane;2-methyl-1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;oxido formate;oxolane
SMILESC.C1CCOC1.CC(=O)O.CC(C)Nc1cc(Br)ccc1N.CC(C)Nc1cc(Br)ccc1[N+](=O)[O-].Cc1nc2ccc(-c3ccnc(Cl)n3)cc2n1C(C)C.Cc1nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2n1C(C)C.Cc1nc2ccc(Br)cc2n1C(C)C.O=CO[O-].O=[N+]([O-])c1ccc(Br)cc1F.[H-].[K+].[K+]
InChIInChI=1S/C17H25BN2O2.C15H15ClN4.C11H13BrN2.C9H11BrN2O2.C9H13BrN2.C6H3BrFNO2.C4H8O.C2H4O2.CH2O3.CH4.2K.H/c1-11(2)20-12(3)19-14-9-8-13(10-15(14)20)18-21-16(4,5)17(6,7)22-18;1-9(2)20-10(3)18-13-5-4-11(8-14(13)20)12-6-7-17-15(16)19-12;1-7(2)14-8(3)13-10-5-4-9(12)6-11(10)14;1-6(2)11-8-5-7(10)3-4-9(8)12(13)14;1-6(2)12-9-5-7(10)3-4-8(9)11;7-4-1-2-6(9(10)11)5(8)3-4;1-2-4-5-3-1;1-2(3)4;2-1-4-3;;;;/h8-11H,1-7H3;4-9H,1-3H3;4-7H,1-3H3;3-6,11H,1-2H3;3-6,12H,11H2,1-2H3;1-3H;1-4H2;1H3,(H,3,4);1,3H;1H4;;;/q;;;;;;;;;;2*+1;-1/p-1
InChIKeyPSJOXZWMSQIILE-UHFFFAOYSA-M
MW1836.76 g/mol
LogP13.55
Rot. Bonds12

About dipotassium;acetic acid;4-bromo-2-fluoro-1-nitrobenzene;6-bromo-2-methyl-1-propan-2-ylbenzimidazole;5-bromo-2-nitro-N-propan-2-ylaniline;4-bromo-2-N-propan-2-ylbenzene-1,2-diamine;6-(2-chloropyrimidin-4-yl)-2-methyl-1-propan-2-ylbenzimidazole;hydride;methane;2-methyl-1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;oxido formate;oxolane

dipotassium;acetic acid;4-bromo-2-fluoro-1-nitrobenzene;6-bromo-2-methyl-1-propan-2-ylbenzimidazole;5-bromo-2-nitro-N-propan-2-ylaniline;4-bromo-2-N-propan-2-ylbenzene-1,2-diamine;6-(2-chloropyrimidin-4-yl)-2-methyl-1-propan-2-ylbenzimidazole;hydride;methane;2-methyl-1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;oxido formate;oxolane (PubChem CID 161015093) has the molecular formula C75H98BBr4ClFK2N13O12 and a molecular weight of 1836.76 g/mol. Its IUPAC name is dipotassium;acetic acid;4-bromo-2-fluoro-1-nitrobenzene;6-bromo-2-methyl-1-propan-2-ylbenzimidazole;5-bromo-2-nitro-N-propan-2-ylaniline;4-bromo-2-N-propan-2-ylbenzene-1,2-diamine;6-(2-chloropyrimidin-4-yl)-2-methyl-1-propan-2-ylbenzimidazole;hydride;methane;2-methyl-1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;oxido formate;oxolane.

Molecular Properties

Compound Namedipotassium;acetic acid;4-bromo-2-fluoro-1-nitrobenzene;6-bromo-2-methyl-1-propan-2-ylbenzimidazole;5-bromo-2-nitro-N-propan-2-ylaniline;4-bromo-2-N-propan-2-ylbenzene-1,2-diamine;6-(2-chloropyrimidin-4-yl)-2-methyl-1-propan-2-ylbenzimidazole;hydride;methane;2-methyl-1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;oxido formate;oxolane
PubChem CID161015093
Molecular FormulaC75H98BBr4ClFK2N13O12
Molecular Weight1836.76 g/mol
Exact Mass1831.32
IUPAC Namedipotassium;acetic acid;4-bromo-2-fluoro-1-nitrobenzene;6-bromo-2-methyl-1-propan-2-ylbenzimidazole;5-bromo-2-nitro-N-propan-2-ylaniline;4-bromo-2-N-propan-2-ylbenzene-1,2-diamine;6-(2-chloropyrimidin-4-yl)-2-methyl-1-propan-2-ylbenzimidazole;hydride;methane;2-methyl-1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;oxido formate;oxolane
SMILESC.C1CCOC1.CC(=O)O.CC(C)Nc1cc(Br)ccc1N.CC(C)Nc1cc(Br)ccc1[N+](=O)[O-].Cc1nc2ccc(-c3ccnc(Cl)n3)cc2n1C(C)C.Cc1nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2n1C(C)C.Cc1nc2ccc(Br)cc2n1C(C)C.O=CO[O-].O=[N+]([O-])c1ccc(Br)cc1F.[H-].[K+].[K+]
InChIInChI=1S/C17H25BN2O2.C15H15ClN4.C11H13BrN2.C9H11BrN2O2.C9H13BrN2.C6H3BrFNO2.C4H8O.C2H4O2.CH2O3.CH4.2K.H/c1-11(2)20-12(3)19-14-9-8-13(10-15(14)20)18-21-16(4,5)17(6,7)22-18;1-9(2)20-10(3)18-13-5-4-11(8-14(13)20)12-6-7-17-15(16)19-12;1-7(2)14-8(3)13-10-5-4-9(12)6-11(10)14;1-6(2)11-8-5-7(10)3-4-9(8)12(13)14;1-6(2)12-9-5-7(10)3-4-8(9)11;7-4-1-2-6(9(10)11)5(8)3-4;1-2-4-5-3-1;1-2(3)4;2-1-4-3;;;;/h8-11H,1-7H3;4-9H,1-3H3;4-7H,1-3H3;3-6,11H,1-2H3;3-6,12H,11H2,1-2H3;1-3H;1-4H2;1H3,(H,3,4);1,3H;1H4;;;/q;;;;;;;;;;2*+1;-1/p-1
InChIKeyPSJOXZWMSQIILE-UHFFFAOYSA-M
XLogP13.55
TPSA329.95 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds12
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001836.76
LogP ≤ 513.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze dipotassium;acetic acid;4-bromo-2-fluoro-1-nitrobenzene;6-bromo-2-methyl-1-propan-2-ylbenzimidazole;5-bromo-2-nitro-N-propan-2-ylaniline;4-bromo-2-N-propan-2-ylbenzene-1,2-diamine;6-(2-chloropyrimidin-4-yl)-2-methyl-1-propan-2-ylbenzimidazole;hydride;methane;2-methyl-1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;oxido formate;oxolane with MolForge

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Related Compounds

5-bromo-1,3-difluoro-2-nitrobenzene;bis(5-bromo-3-fluoro-2-nitro-N-propan-2-ylaniline);6-bromo-4-fluoro-1-propan-2-ylbenzimidazole;diethoxymethoxyethane;6-(3-fluorophenyl)-5-(7-fluoro-3-propan-2-ylbenzimidazol-5-yl)imidazo[1,2-a]pyrazin-8-amine;4-fluoro-1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;methane;propan-2-amine
CID 158021153
4-bromo-1-fluoro-2-nitrobenzene;4-bromo-1-N-[(4-methylphenyl)methyl]benzene-1,2-diamine;5-bromo-1-[(4-methylphenyl)methyl]benzimidazole;4-bromo-N-[(4-methylphenyl)methyl]-2-nitroaniline;formic acid;(4-methylphenyl)methanamine;1-[(4-methylphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 158128658
potassium;acetic acid;6-bromo-1-cyclopropyl-4-fluoro-2-methylbenzimidazole;4-bromo-2,6-difluoroaniline;N-(4-bromo-2,6-difluorophenyl)-1-cyclopropylpropan-2-imine;6-(2-chloropyrimidin-4-yl)-1-cyclopropyl-4-fluoro-2-methylbenzimidazole;cyclopropanamine;N-cyclopropylacetamide;1-cyclopropyl-4-fluoro-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;dichloropalladium;2,4-dichloropyrimidine;2-methylpropan-2-olate;oxolane;palladium;bis(triphenylphosphane)
CID 158177136
4-bromo-2-N-propan-2-ylbenzene-1,2-diamine;6-bromo-1-propan-2-ylbenzimidazole;6-(2-chloropyrimidin-4-yl)-1-propan-2-ylbenzimidazole;formic acid;1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole
CID 160193195
4-bromo-1-fluoro-2-nitrobenzene;4-bromo-1-N-[(4-methylphenyl)methyl]benzene-1,2-diamine;5-bromo-1-[(4-methylphenyl)methyl]benzimidazole;4-bromo-N-[(4-methylphenyl)methyl]-2-nitroaniline;formic acid;methane;(4-methylphenyl)methanamine;1-[(4-methylphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 160808083
sodium;N-[3-(2-amino-4-bromoanilino)-5-(2,4-difluorophenyl)phenyl]acetamide;N-[3-amino-5-(2,4-difluorophenyl)phenyl]acetamide;N-[3-(5-bromobenzimidazol-1-yl)-5-(2,4-difluorophenyl)phenyl]acetamide;4-bromo-1-fluoro-2-nitrobenzene;N-[3-(4-bromo-2-nitroanilino)-5-(2,4-difluorophenyl)phenyl]acetamide;N-[3-(2,4-difluorophenyl)-5-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]phenyl]acetamide;formic acid;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;hydroxide
CID 161174709
5-(2,1,3-benzoxadiazol-5-yl)-N-cyclopentyl-2-methylpyrimidin-4-amine;5-bromo-2,1,3-benzoxadiazole;5-bromo-N-cyclopentyl-2-methylpyrimidin-4-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzoxadiazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 161767906
sodium;N-[3-(2-amino-4-bromoanilino)-5-(2,4-difluorophenyl)phenyl]acetamide;N-[3-amino-5-(2,4-difluorophenyl)phenyl]acetamide;N-[3-(5-bromobenzimidazol-1-yl)-5-(2,4-difluorophenyl)phenyl]acetamide;4-bromo-1-fluoro-2-nitrobenzene;N-[3-(4-bromo-2-nitroanilino)-5-(2,4-difluorophenyl)phenyl]acetamide;N-[3-(2,4-difluorophenyl)-5-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]phenyl]acetamide;formic acid;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;hydroxide
CID 161935680
3-Aminobutanoic acid;5-bromo-1,3-difluoro-2-nitrobenzene;2,4-dichloro-5-fluoropyrimidine;dichlorotin;methyl 3-(2-amino-5-bromo-3-fluoroanilino)butanoate;methyl 3-aminobutanoate;methyl 3-(6-bromo-4-fluoro-2-methylbenzimidazol-1-yl)butanoate;methyl 3-(5-bromo-3-fluoro-2-nitroanilino)butanoate;methyl 3-[4-fluoro-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-1-yl]butanoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;thionyl dichloride;1,1,1-trimethoxyethane
CID 163997156
dipotassium;acetic acid;8-bromo-1-chloro-3-methylimidazo[1,5-a]quinoxaline;4-bromo-2-fluoro-1-nitrobenzene;8-bromo-3-methylimidazo[1,5-a]quinoxaline;(2S,6R)-4-(8-bromo-3-methylimidazo[1,5-a]quinoxalin-1-yl)-2,6-dimethylmorpholine;4-bromo-2-(4-methylimidazol-1-yl)aniline;1-(5-bromo-2-nitrophenyl)-4-methylimidazole;(2S,6R)-2,6-dimethylmorpholine;N-[5-[1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-methylimidazo[1,5-a]quinoxalin-8-yl]-2-pyridinyl]-N',N'-dimethylpropane-1,3-diamine;N',N'-dimethyl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]propane-1,3-diamine;hydride;methane;5-methyl-1H-imidazole;oxido formate
CID 167587654

Frequently Asked Questions

What is the IUPAC name of dipotassium;acetic acid;4-bromo-2-fluoro-1-nitrobenzene;6-bromo-2-methyl-1-propan-2-ylbenzimidazole;5-bromo-2-nitro-N-propan-2-ylaniline;4-bromo-2-N-propan-2-ylbenzene-1,2-diamine;6-(2-chloropyrimidin-4-yl)-2-methyl-1-propan-2-ylbenzimidazole;hydride;methane;2-methyl-1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;oxido formate;oxolane?
The IUPAC name of dipotassium;acetic acid;4-bromo-2-fluoro-1-nitrobenzene;6-bromo-2-methyl-1-propan-2-ylbenzimidazole;5-bromo-2-nitro-N-propan-2-ylaniline;4-bromo-2-N-propan-2-ylbenzene-1,2-diamine;6-(2-chloropyrimidin-4-yl)-2-methyl-1-propan-2-ylbenzimidazole;hydride;methane;2-methyl-1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;oxido formate;oxolane (CID 161015093) is dipotassium;acetic acid;4-bromo-2-fluoro-1-nitrobenzene;6-bromo-2-methyl-1-propan-2-ylbenzimidazole;5-bromo-2-nitro-N-propan-2-ylaniline;4-bromo-2-N-propan-2-ylbenzene-1,2-diamine;6-(2-chloropyrimidin-4-yl)-2-methyl-1-propan-2-ylbenzimidazole;hydride;methane;2-methyl-1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;oxido formate;oxolane.
What is the SMILES notation for dipotassium;acetic acid;4-bromo-2-fluoro-1-nitrobenzene;6-bromo-2-methyl-1-propan-2-ylbenzimidazole;5-bromo-2-nitro-N-propan-2-ylaniline;4-bromo-2-N-propan-2-ylbenzene-1,2-diamine;6-(2-chloropyrimidin-4-yl)-2-methyl-1-propan-2-ylbenzimidazole;hydride;methane;2-methyl-1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;oxido formate;oxolane?
The canonical SMILES for dipotassium;acetic acid;4-bromo-2-fluoro-1-nitrobenzene;6-bromo-2-methyl-1-propan-2-ylbenzimidazole;5-bromo-2-nitro-N-propan-2-ylaniline;4-bromo-2-N-propan-2-ylbenzene-1,2-diamine;6-(2-chloropyrimidin-4-yl)-2-methyl-1-propan-2-ylbenzimidazole;hydride;methane;2-methyl-1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;oxido formate;oxolane is C.C1CCOC1.CC(=O)O.CC(C)Nc1cc(Br)ccc1N.CC(C)Nc1cc(Br)ccc1[N+](=O)[O-].Cc1nc2ccc(-c3ccnc(Cl)n3)cc2n1C(C)C.Cc1nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2n1C(C)C.Cc1nc2ccc(Br)cc2n1C(C)C.O=CO[O-].O=[N+]([O-])c1ccc(Br)cc1F.[H-].[K+].[K+].
What is the InChIKey of dipotassium;acetic acid;4-bromo-2-fluoro-1-nitrobenzene;6-bromo-2-methyl-1-propan-2-ylbenzimidazole;5-bromo-2-nitro-N-propan-2-ylaniline;4-bromo-2-N-propan-2-ylbenzene-1,2-diamine;6-(2-chloropyrimidin-4-yl)-2-methyl-1-propan-2-ylbenzimidazole;hydride;methane;2-methyl-1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;oxido formate;oxolane?
The InChIKey is PSJOXZWMSQIILE-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H25BN2O2.C15H15ClN4.C11H13BrN2.C9H11BrN2O2.C9H13BrN2.C6H3BrFNO2.C4H8O.C2H4O2.CH2O3.CH4.2K.H/c1-11(2)20-12(3)19-14-9-8-13(10-15(14)20)18-21-16(4,5)17(6,7)22-18;1-9(2)20-10(3)18-13-5-4-11(8-14(13)20)12-6-7-17-15(16)19-12;1-7(2)14-8(3)13-10-5-4-9(12)6-11(10)14;1-6(2)11-8-5-7(10)3-4-9(8)12(13)14;1-6(2)12-9-5-7(10)3-4-8(9)11;7-4-1-2-6(9(10)11)5(8)3-4;1-2-4-5-3-1;1-2(3)4;2-1-4-3;;;;/h8-11H,1-7H3;4-9H,1-3H3;4-7H,1-3H3;3-6,11H,1-2H3;3-6,12H,11H2,1-2H3;1-3H;1-4H2;1H3,(H,3,4);1,3H;1H4;;;/q;;;;;;;;;;2*+1;-1/p-1.
What are the key properties of dipotassium;acetic acid;4-bromo-2-fluoro-1-nitrobenzene;6-bromo-2-methyl-1-propan-2-ylbenzimidazole;5-bromo-2-nitro-N-propan-2-ylaniline;4-bromo-2-N-propan-2-ylbenzene-1,2-diamine;6-(2-chloropyrimidin-4-yl)-2-methyl-1-propan-2-ylbenzimidazole;hydride;methane;2-methyl-1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;oxido formate;oxolane?
dipotassium;acetic acid;4-bromo-2-fluoro-1-nitrobenzene;6-bromo-2-methyl-1-propan-2-ylbenzimidazole;5-bromo-2-nitro-N-propan-2-ylaniline;4-bromo-2-N-propan-2-ylbenzene-1,2-diamine;6-(2-chloropyrimidin-4-yl)-2-methyl-1-propan-2-ylbenzimidazole;hydride;methane;2-methyl-1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;oxido formate;oxolane has a molecular weight of 1836.76 g/mol, XLogP of 13.55, 12 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;acetic acid;4-bromo-2-fluoro-1-nitrobenzene;6-bromo-2-methyl-1-propan-2-ylbenzimidazole;5-bromo-2-nitro-N-propan-2-ylaniline;4-bromo-2-N-propan-2-ylbenzene-1,2-diamine;6-(2-chloropyrimidin-4-yl)-2-methyl-1-propan-2-ylbenzimidazole;hydride;methane;2-methyl-1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;oxido formate;oxolane is sourced from PubChem (CID 161015093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).