magnesium;1-[3-amino-4-(3-bromo-4-fluoroanilino)phenyl]ethanone;3-bromo-4-fluoroaniline;1-[4-(3-bromo-4-fluoroanilino)-3-nitrophenyl]ethanone;2-bromo-3-fluorobenzonitrile;1-[1-(3-bromo-4-fluorophenyl)benzimidazol-5-yl]ethanone;2-[1-(3-bromo-4-fluorophenyl)benzimidazol-5-yl]propan-2-ol;carbanide;1-(4-fluoro-3-nitrophenyl)ethanone;formic acid;oxolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;chloride

C98H97B2Br6ClF7MgN11O16 — CID 159452725

IUPACmagnesium;1-[3-amino-4-(3-bromo-4-fluoroanilino)phenyl]ethanone;3-bromo-4-fluoroaniline;1-[4-(3-bromo-4-fluoroanilino)-3-nitrophenyl]ethanone;2-bromo-3-fluorobenzonitrile;1-[1-(3-bromo-4-fluorophenyl)benzimidazol-5-yl]ethanone;2-[1-(3-bromo-4-fluorophenyl)benzimidazol-5-yl]propan-2-ol;carbanide;1-(4-fluoro-3-nitrophenyl)ethanone;formic acid;oxolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;chloride
SMILESC1CCOC1.CC(=O)c1ccc(F)c([N+](=O)[O-])c1.CC(=O)c1ccc(Nc2ccc(F)c(Br)c2)c(N)c1.CC(=O)c1ccc(Nc2ccc(F)c(Br)c2)c([N+](=O)[O-])c1.CC(=O)c1ccc2c(c1)ncn2-c1ccc(F)c(Br)c1.CC(C)(O)c1ccc2c(c1)ncn2-c1ccc(F)c(Br)c1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.N#Cc1cccc(F)c1Br.Nc1ccc(F)c(Br)c1.O=CO.[CH3-].[Cl-].[Mg+2]
InChIInChI=1S/C16H14BrFN2O.C15H10BrFN2O.C14H10BrFN2O3.C14H12BrFN2O.C12H24B2O4.C8H6FNO3.C7H3BrFN.C6H5BrFN.C4H8O.CH2O2.CH3.ClH.Mg/c1-16(2,21)10-3-6-15-14(7-10)19-9-20(15)11-4-5-13(18)12(17)8-11;1-9(20)10-2-5-15-14(6-10)18-8-19(15)11-3-4-13(17)12(16)7-11;1-8(19)9-2-5-13(14(6-9)18(20)21)17-10-3-4-12(16)11(15)7-10;1-8(19)9-2-5-14(13(17)6-9)18-10-3-4-12(16)11(15)7-10;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-5(11)6-2-3-7(9)8(4-6)10(12)13;8-7-5(4-10)2-1-3-6(7)9;7-5-3-4(9)1-2-6(5)8;1-2-4-5-3-1;2-1-3;;;/h3-9,21H,1-2H3;2-8H,1H3;2-7,17H,1H3;2-7,18H,17H2,1H3;1-8H3;2-4H,1H3;1-3H;1-3H,9H2;1-4H2;1H,(H,2,3);1H3;1H;/q;;;;;;;;;;-1;;+2/p-1
InChIKeyQOTQSVFAJYJBIH-UHFFFAOYSA-M
MW2378.71 g/mol
LogP23.23
Rot. Bonds14

About magnesium;1-[3-amino-4-(3-bromo-4-fluoroanilino)phenyl]ethanone;3-bromo-4-fluoroaniline;1-[4-(3-bromo-4-fluoroanilino)-3-nitrophenyl]ethanone;2-bromo-3-fluorobenzonitrile;1-[1-(3-bromo-4-fluorophenyl)benzimidazol-5-yl]ethanone;2-[1-(3-bromo-4-fluorophenyl)benzimidazol-5-yl]propan-2-ol;carbanide;1-(4-fluoro-3-nitrophenyl)ethanone;formic acid;oxolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;chloride

magnesium;1-[3-amino-4-(3-bromo-4-fluoroanilino)phenyl]ethanone;3-bromo-4-fluoroaniline;1-[4-(3-bromo-4-fluoroanilino)-3-nitrophenyl]ethanone;2-bromo-3-fluorobenzonitrile;1-[1-(3-bromo-4-fluorophenyl)benzimidazol-5-yl]ethanone;2-[1-(3-bromo-4-fluorophenyl)benzimidazol-5-yl]propan-2-ol;carbanide;1-(4-fluoro-3-nitrophenyl)ethanone;formic acid;oxolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;chloride (PubChem CID 159452725) has the molecular formula C98H97B2Br6ClF7MgN11O16 and a molecular weight of 2378.71 g/mol. Its IUPAC name is magnesium;1-[3-amino-4-(3-bromo-4-fluoroanilino)phenyl]ethanone;3-bromo-4-fluoroaniline;1-[4-(3-bromo-4-fluoroanilino)-3-nitrophenyl]ethanone;2-bromo-3-fluorobenzonitrile;1-[1-(3-bromo-4-fluorophenyl)benzimidazol-5-yl]ethanone;2-[1-(3-bromo-4-fluorophenyl)benzimidazol-5-yl]propan-2-ol;carbanide;1-(4-fluoro-3-nitrophenyl)ethanone;formic acid;oxolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;chloride.

Molecular Properties

Compound Namemagnesium;1-[3-amino-4-(3-bromo-4-fluoroanilino)phenyl]ethanone;3-bromo-4-fluoroaniline;1-[4-(3-bromo-4-fluoroanilino)-3-nitrophenyl]ethanone;2-bromo-3-fluorobenzonitrile;1-[1-(3-bromo-4-fluorophenyl)benzimidazol-5-yl]ethanone;2-[1-(3-bromo-4-fluorophenyl)benzimidazol-5-yl]propan-2-ol;carbanide;1-(4-fluoro-3-nitrophenyl)ethanone;formic acid;oxolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;chloride
PubChem CID159452725
Molecular FormulaC98H97B2Br6ClF7MgN11O16
Molecular Weight2378.71 g/mol
Exact Mass2371.18
IUPAC Namemagnesium;1-[3-amino-4-(3-bromo-4-fluoroanilino)phenyl]ethanone;3-bromo-4-fluoroaniline;1-[4-(3-bromo-4-fluoroanilino)-3-nitrophenyl]ethanone;2-bromo-3-fluorobenzonitrile;1-[1-(3-bromo-4-fluorophenyl)benzimidazol-5-yl]ethanone;2-[1-(3-bromo-4-fluorophenyl)benzimidazol-5-yl]propan-2-ol;carbanide;1-(4-fluoro-3-nitrophenyl)ethanone;formic acid;oxolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;chloride
SMILESC1CCOC1.CC(=O)c1ccc(F)c([N+](=O)[O-])c1.CC(=O)c1ccc(Nc2ccc(F)c(Br)c2)c(N)c1.CC(=O)c1ccc(Nc2ccc(F)c(Br)c2)c([N+](=O)[O-])c1.CC(=O)c1ccc2c(c1)ncn2-c1ccc(F)c(Br)c1.CC(C)(O)c1ccc2c(c1)ncn2-c1ccc(F)c(Br)c1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.N#Cc1cccc(F)c1Br.Nc1ccc(F)c(Br)c1.O=CO.[CH3-].[Cl-].[Mg+2]
InChIInChI=1S/C16H14BrFN2O.C15H10BrFN2O.C14H10BrFN2O3.C14H12BrFN2O.C12H24B2O4.C8H6FNO3.C7H3BrFN.C6H5BrFN.C4H8O.CH2O2.CH3.ClH.Mg/c1-16(2,21)10-3-6-15-14(7-10)19-9-20(15)11-4-5-13(18)12(17)8-11;1-9(20)10-2-5-15-14(6-10)18-8-19(15)11-3-4-13(17)12(16)7-11;1-8(19)9-2-5-13(14(6-9)18(20)21)17-10-3-4-12(16)11(15)7-10;1-8(19)9-2-5-14(13(17)6-9)18-10-3-4-12(16)11(15)7-10;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-5(11)6-2-3-7(9)8(4-6)10(12)13;8-7-5(4-10)2-1-3-6(7)9;7-5-3-4(9)1-2-6(5)8;1-2-4-5-3-1;2-1-3;;;/h3-9,21H,1-2H3;2-8H,1H3;2-7,17H,1H3;2-7,18H,17H2,1H3;1-8H3;2-4H,1H3;1-3H;1-3H,9H2;1-4H2;1H,(H,2,3);1H3;1H;/q;;;;;;;;;;-1;;+2/p-1
InChIKeyQOTQSVFAJYJBIH-UHFFFAOYSA-M
XLogP23.23
TPSA393.77 Ų
H-Bond Donors6
H-Bond Acceptors24
Rotatable Bonds14
Heavy Atoms142
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002378.71
LogP ≤ 523.23
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Analyze magnesium;1-[3-amino-4-(3-bromo-4-fluoroanilino)phenyl]ethanone;3-bromo-4-fluoroaniline;1-[4-(3-bromo-4-fluoroanilino)-3-nitrophenyl]ethanone;2-bromo-3-fluorobenzonitrile;1-[1-(3-bromo-4-fluorophenyl)benzimidazol-5-yl]ethanone;2-[1-(3-bromo-4-fluorophenyl)benzimidazol-5-yl]propan-2-ol;carbanide;1-(4-fluoro-3-nitrophenyl)ethanone;formic acid;oxolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;chloride with MolForge

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Related Compounds

magnesium;2,3,4,8,9,9a-hexahydro-1H-quinolizine;3-bromoaniline;1-[4-(3-bromoanilino)-3-nitrophenyl]ethanone;bis(1-[1-(3-bromophenyl)benzimidazol-5-yl]ethanone);2-[1-(3-bromophenyl)benzimidazol-5-yl]propan-2-ol;(2-cyanophenyl)boronic acid;ethyl acetate;1-(4-fluoro-3-nitrophenyl)ethanone;oxolane;trichloro(deuterio)methane;trideuteriomethane;iodide
CID 158429272
1-[3-Amino-4-(3-bromo-4-fluoroanilino)phenyl]ethanone;3-bromo-4-fluoroaniline;1-[4-(3-bromo-4-fluoroanilino)-3-nitrophenyl]ethanone;1-[1-(3-bromo-4-fluorophenyl)benzimidazol-5-yl]ethanone;2-[1-(3-bromo-4-fluorophenyl)benzimidazol-5-yl]propan-2-ol;1-(4-fluoro-3-nitrophenyl)ethanone
CID 160729996

Frequently Asked Questions

What is the IUPAC name of magnesium;1-[3-amino-4-(3-bromo-4-fluoroanilino)phenyl]ethanone;3-bromo-4-fluoroaniline;1-[4-(3-bromo-4-fluoroanilino)-3-nitrophenyl]ethanone;2-bromo-3-fluorobenzonitrile;1-[1-(3-bromo-4-fluorophenyl)benzimidazol-5-yl]ethanone;2-[1-(3-bromo-4-fluorophenyl)benzimidazol-5-yl]propan-2-ol;carbanide;1-(4-fluoro-3-nitrophenyl)ethanone;formic acid;oxolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;chloride?
The IUPAC name of magnesium;1-[3-amino-4-(3-bromo-4-fluoroanilino)phenyl]ethanone;3-bromo-4-fluoroaniline;1-[4-(3-bromo-4-fluoroanilino)-3-nitrophenyl]ethanone;2-bromo-3-fluorobenzonitrile;1-[1-(3-bromo-4-fluorophenyl)benzimidazol-5-yl]ethanone;2-[1-(3-bromo-4-fluorophenyl)benzimidazol-5-yl]propan-2-ol;carbanide;1-(4-fluoro-3-nitrophenyl)ethanone;formic acid;oxolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;chloride (CID 159452725) is magnesium;1-[3-amino-4-(3-bromo-4-fluoroanilino)phenyl]ethanone;3-bromo-4-fluoroaniline;1-[4-(3-bromo-4-fluoroanilino)-3-nitrophenyl]ethanone;2-bromo-3-fluorobenzonitrile;1-[1-(3-bromo-4-fluorophenyl)benzimidazol-5-yl]ethanone;2-[1-(3-bromo-4-fluorophenyl)benzimidazol-5-yl]propan-2-ol;carbanide;1-(4-fluoro-3-nitrophenyl)ethanone;formic acid;oxolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;chloride.
What is the SMILES notation for magnesium;1-[3-amino-4-(3-bromo-4-fluoroanilino)phenyl]ethanone;3-bromo-4-fluoroaniline;1-[4-(3-bromo-4-fluoroanilino)-3-nitrophenyl]ethanone;2-bromo-3-fluorobenzonitrile;1-[1-(3-bromo-4-fluorophenyl)benzimidazol-5-yl]ethanone;2-[1-(3-bromo-4-fluorophenyl)benzimidazol-5-yl]propan-2-ol;carbanide;1-(4-fluoro-3-nitrophenyl)ethanone;formic acid;oxolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;chloride?
The canonical SMILES for magnesium;1-[3-amino-4-(3-bromo-4-fluoroanilino)phenyl]ethanone;3-bromo-4-fluoroaniline;1-[4-(3-bromo-4-fluoroanilino)-3-nitrophenyl]ethanone;2-bromo-3-fluorobenzonitrile;1-[1-(3-bromo-4-fluorophenyl)benzimidazol-5-yl]ethanone;2-[1-(3-bromo-4-fluorophenyl)benzimidazol-5-yl]propan-2-ol;carbanide;1-(4-fluoro-3-nitrophenyl)ethanone;formic acid;oxolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;chloride is C1CCOC1.CC(=O)c1ccc(F)c([N+](=O)[O-])c1.CC(=O)c1ccc(Nc2ccc(F)c(Br)c2)c(N)c1.CC(=O)c1ccc(Nc2ccc(F)c(Br)c2)c([N+](=O)[O-])c1.CC(=O)c1ccc2c(c1)ncn2-c1ccc(F)c(Br)c1.CC(C)(O)c1ccc2c(c1)ncn2-c1ccc(F)c(Br)c1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.N#Cc1cccc(F)c1Br.Nc1ccc(F)c(Br)c1.O=CO.[CH3-].[Cl-].[Mg+2].
What is the InChIKey of magnesium;1-[3-amino-4-(3-bromo-4-fluoroanilino)phenyl]ethanone;3-bromo-4-fluoroaniline;1-[4-(3-bromo-4-fluoroanilino)-3-nitrophenyl]ethanone;2-bromo-3-fluorobenzonitrile;1-[1-(3-bromo-4-fluorophenyl)benzimidazol-5-yl]ethanone;2-[1-(3-bromo-4-fluorophenyl)benzimidazol-5-yl]propan-2-ol;carbanide;1-(4-fluoro-3-nitrophenyl)ethanone;formic acid;oxolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;chloride?
The InChIKey is QOTQSVFAJYJBIH-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H14BrFN2O.C15H10BrFN2O.C14H10BrFN2O3.C14H12BrFN2O.C12H24B2O4.C8H6FNO3.C7H3BrFN.C6H5BrFN.C4H8O.CH2O2.CH3.ClH.Mg/c1-16(2,21)10-3-6-15-14(7-10)19-9-20(15)11-4-5-13(18)12(17)8-11;1-9(20)10-2-5-15-14(6-10)18-8-19(15)11-3-4-13(17)12(16)7-11;1-8(19)9-2-5-13(14(6-9)18(20)21)17-10-3-4-12(16)11(15)7-10;1-8(19)9-2-5-14(13(17)6-9)18-10-3-4-12(16)11(15)7-10;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-5(11)6-2-3-7(9)8(4-6)10(12)13;8-7-5(4-10)2-1-3-6(7)9;7-5-3-4(9)1-2-6(5)8;1-2-4-5-3-1;2-1-3;;;/h3-9,21H,1-2H3;2-8H,1H3;2-7,17H,1H3;2-7,18H,17H2,1H3;1-8H3;2-4H,1H3;1-3H;1-3H,9H2;1-4H2;1H,(H,2,3);1H3;1H;/q;;;;;;;;;;-1;;+2/p-1.
What are the key properties of magnesium;1-[3-amino-4-(3-bromo-4-fluoroanilino)phenyl]ethanone;3-bromo-4-fluoroaniline;1-[4-(3-bromo-4-fluoroanilino)-3-nitrophenyl]ethanone;2-bromo-3-fluorobenzonitrile;1-[1-(3-bromo-4-fluorophenyl)benzimidazol-5-yl]ethanone;2-[1-(3-bromo-4-fluorophenyl)benzimidazol-5-yl]propan-2-ol;carbanide;1-(4-fluoro-3-nitrophenyl)ethanone;formic acid;oxolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;chloride?
magnesium;1-[3-amino-4-(3-bromo-4-fluoroanilino)phenyl]ethanone;3-bromo-4-fluoroaniline;1-[4-(3-bromo-4-fluoroanilino)-3-nitrophenyl]ethanone;2-bromo-3-fluorobenzonitrile;1-[1-(3-bromo-4-fluorophenyl)benzimidazol-5-yl]ethanone;2-[1-(3-bromo-4-fluorophenyl)benzimidazol-5-yl]propan-2-ol;carbanide;1-(4-fluoro-3-nitrophenyl)ethanone;formic acid;oxolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;chloride has a molecular weight of 2378.71 g/mol, XLogP of 23.23, 14 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;1-[3-amino-4-(3-bromo-4-fluoroanilino)phenyl]ethanone;3-bromo-4-fluoroaniline;1-[4-(3-bromo-4-fluoroanilino)-3-nitrophenyl]ethanone;2-bromo-3-fluorobenzonitrile;1-[1-(3-bromo-4-fluorophenyl)benzimidazol-5-yl]ethanone;2-[1-(3-bromo-4-fluorophenyl)benzimidazol-5-yl]propan-2-ol;carbanide;1-(4-fluoro-3-nitrophenyl)ethanone;formic acid;oxolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;chloride is sourced from PubChem (CID 159452725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).