magnesium;6-bromo-7-fluoro-1H-indole;6-bromo-7-fluoro-1-methylindole;1-bromo-2-fluoro-3-nitrobenzene;ethene;bis(7-fluoro-1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole);methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;bromide

C96H104B4Br4F5IMgN8O14S — CID 158014340

IUPACmagnesium;6-bromo-7-fluoro-1H-indole;6-bromo-7-fluoro-1-methylindole;1-bromo-2-fluoro-3-nitrobenzene;ethene;bis(7-fluoro-1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole);methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;bromide
SMILESCC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2c1cc(I)n2S(=O)(=O)c1ccccc1.Cn1ccc2ccc(B3OC(C)(C)C(C)(C)O3)c(F)c21.Cn1ccc2ccc(B3OC(C)(C)C(C)(C)O3)c(F)c21.Cn1ccc2ccc(Br)c(F)c21.Fc1c(Br)ccc2cc[nH]c12.O=[N+]([O-])c1cccc(Br)c1F.[Br-].[H][C-]=C.[Mg+2]
InChIInChI=1S/C29H24IN3O4S.2C15H19BFNO2.C12H24B2O4.C9H7BrFN.C8H5BrFN.C6H3BrFNO2.C2H3.BrH.Mg/c1-37-29(34)25-18-31-28(32(19-21-11-5-2-6-12-21)20-22-13-7-3-8-14-22)27-24(25)17-26(30)33(27)38(35,36)23-15-9-4-10-16-23;2*1-14(2)15(3,4)20-16(19-14)11-7-6-10-8-9-18(5)13(10)12(11)17;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-12-5-4-6-2-3-7(10)8(11)9(6)12;9-6-2-1-5-3-4-11-8(5)7(6)10;7-4-2-1-3-5(6(4)8)9(10)11;1-2;;/h2-18H,19-20H2,1H3;2*6-9H,1-5H3;1-8H3;2-5H,1H3;1-4,11H;1-3H;1H,2H2;1H;/q;;;;;;;-1;;+2/p-1
InChIKeyMDMCCWRRHBBZQA-UHFFFAOYSA-M
MW2235.06 g/mol
LogP19.23
Rot. Bonds12

About magnesium;6-bromo-7-fluoro-1H-indole;6-bromo-7-fluoro-1-methylindole;1-bromo-2-fluoro-3-nitrobenzene;ethene;bis(7-fluoro-1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole);methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;bromide

magnesium;6-bromo-7-fluoro-1H-indole;6-bromo-7-fluoro-1-methylindole;1-bromo-2-fluoro-3-nitrobenzene;ethene;bis(7-fluoro-1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole);methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;bromide (PubChem CID 158014340) has the molecular formula C96H104B4Br4F5IMgN8O14S and a molecular weight of 2235.06 g/mol. Its IUPAC name is magnesium;6-bromo-7-fluoro-1H-indole;6-bromo-7-fluoro-1-methylindole;1-bromo-2-fluoro-3-nitrobenzene;ethene;bis(7-fluoro-1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole);methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;bromide.

Molecular Properties

Compound Namemagnesium;6-bromo-7-fluoro-1H-indole;6-bromo-7-fluoro-1-methylindole;1-bromo-2-fluoro-3-nitrobenzene;ethene;bis(7-fluoro-1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole);methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;bromide
PubChem CID158014340
Molecular FormulaC96H104B4Br4F5IMgN8O14S
Molecular Weight2235.06 g/mol
Exact Mass2230.33
IUPAC Namemagnesium;6-bromo-7-fluoro-1H-indole;6-bromo-7-fluoro-1-methylindole;1-bromo-2-fluoro-3-nitrobenzene;ethene;bis(7-fluoro-1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole);methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;bromide
SMILESCC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2c1cc(I)n2S(=O)(=O)c1ccccc1.Cn1ccc2ccc(B3OC(C)(C)C(C)(C)O3)c(F)c21.Cn1ccc2ccc(B3OC(C)(C)C(C)(C)O3)c(F)c21.Cn1ccc2ccc(Br)c(F)c21.Fc1c(Br)ccc2cc[nH]c12.O=[N+]([O-])c1cccc(Br)c1F.[Br-].[H][C-]=C.[Mg+2]
InChIInChI=1S/C29H24IN3O4S.2C15H19BFNO2.C12H24B2O4.C9H7BrFN.C8H5BrFN.C6H3BrFNO2.C2H3.BrH.Mg/c1-37-29(34)25-18-31-28(32(19-21-11-5-2-6-12-21)20-22-13-7-3-8-14-22)27-24(25)17-26(30)33(27)38(35,36)23-15-9-4-10-16-23;2*1-14(2)15(3,4)20-16(19-14)11-7-6-10-8-9-18(5)13(10)12(11)17;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-12-5-4-6-2-3-7(10)8(11)9(6)12;9-6-2-1-5-3-4-11-8(5)7(6)10;7-4-2-1-3-5(6(4)8)9(10)11;1-2;;/h2-18H,19-20H2,1H3;2*6-9H,1-5H3;1-8H3;2-5H,1H3;1-4,11H;1-3H;1H,2H2;1H;/q;;;;;;;-1;;+2/p-1
InChIKeyMDMCCWRRHBBZQA-UHFFFAOYSA-M
XLogP19.23
TPSA229.06 Ų
H-Bond Donors1
H-Bond Acceptors20
Rotatable Bonds12
Heavy Atoms134
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002235.06
LogP ≤ 519.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze magnesium;6-bromo-7-fluoro-1H-indole;6-bromo-7-fluoro-1-methylindole;1-bromo-2-fluoro-3-nitrobenzene;ethene;bis(7-fluoro-1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole);methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;bromide with MolForge

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Related Compounds

1-(3-bromo-2-fluorophenyl)-3-methyl-1,2,4-triazole;1,3-dibromo-2-fluorobenzene;bis(1-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-methyl-1,2,4-triazole);methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;5-methyl-1H-1,2,4-triazole;trans-(1R,2R)-1-N,2-N-dimethylcyclohexane-1,2-diamine
CID 159158227
1-Bromo-3-nitrobenzene;2-(3-bromophenyl)-5-methylpyrazine;2-chloro-5-methylpyrazine;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;2-methyl-5-(3-nitrophenyl)pyrazine;3-(5-methylpyrazin-2-yl)aniline;bis(2-methyl-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazine);4,4,5,5-tetramethyl-2-(3-nitrophenyl)-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 160199365
1-Bromo-2-(2-bromoethoxy)ethane;3-bromo-2-fluoroaniline;1-bromo-2-fluoro-3-nitrobenzene;4-(3-bromo-2-fluorophenyl)morpholine;bis(4-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine);methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 162021274
5-(3-bromo-2-fluorophenyl)-2-methyltetrazole;5-(3-bromo-2-fluorophenyl)-2H-tetrazole;bis(5-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methyltetrazole);methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate
CID 165035318

Frequently Asked Questions

What is the IUPAC name of magnesium;6-bromo-7-fluoro-1H-indole;6-bromo-7-fluoro-1-methylindole;1-bromo-2-fluoro-3-nitrobenzene;ethene;bis(7-fluoro-1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole);methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;bromide?
The IUPAC name of magnesium;6-bromo-7-fluoro-1H-indole;6-bromo-7-fluoro-1-methylindole;1-bromo-2-fluoro-3-nitrobenzene;ethene;bis(7-fluoro-1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole);methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;bromide (CID 158014340) is magnesium;6-bromo-7-fluoro-1H-indole;6-bromo-7-fluoro-1-methylindole;1-bromo-2-fluoro-3-nitrobenzene;ethene;bis(7-fluoro-1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole);methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;bromide.
What is the SMILES notation for magnesium;6-bromo-7-fluoro-1H-indole;6-bromo-7-fluoro-1-methylindole;1-bromo-2-fluoro-3-nitrobenzene;ethene;bis(7-fluoro-1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole);methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;bromide?
The canonical SMILES for magnesium;6-bromo-7-fluoro-1H-indole;6-bromo-7-fluoro-1-methylindole;1-bromo-2-fluoro-3-nitrobenzene;ethene;bis(7-fluoro-1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole);methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;bromide is CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2c1cc(I)n2S(=O)(=O)c1ccccc1.Cn1ccc2ccc(B3OC(C)(C)C(C)(C)O3)c(F)c21.Cn1ccc2ccc(B3OC(C)(C)C(C)(C)O3)c(F)c21.Cn1ccc2ccc(Br)c(F)c21.Fc1c(Br)ccc2cc[nH]c12.O=[N+]([O-])c1cccc(Br)c1F.[Br-].[H][C-]=C.[Mg+2].
What is the InChIKey of magnesium;6-bromo-7-fluoro-1H-indole;6-bromo-7-fluoro-1-methylindole;1-bromo-2-fluoro-3-nitrobenzene;ethene;bis(7-fluoro-1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole);methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;bromide?
The InChIKey is MDMCCWRRHBBZQA-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H24IN3O4S.2C15H19BFNO2.C12H24B2O4.C9H7BrFN.C8H5BrFN.C6H3BrFNO2.C2H3.BrH.Mg/c1-37-29(34)25-18-31-28(32(19-21-11-5-2-6-12-21)20-22-13-7-3-8-14-22)27-24(25)17-26(30)33(27)38(35,36)23-15-9-4-10-16-23;2*1-14(2)15(3,4)20-16(19-14)11-7-6-10-8-9-18(5)13(10)12(11)17;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-12-5-4-6-2-3-7(10)8(11)9(6)12;9-6-2-1-5-3-4-11-8(5)7(6)10;7-4-2-1-3-5(6(4)8)9(10)11;1-2;;/h2-18H,19-20H2,1H3;2*6-9H,1-5H3;1-8H3;2-5H,1H3;1-4,11H;1-3H;1H,2H2;1H;/q;;;;;;;-1;;+2/p-1.
What are the key properties of magnesium;6-bromo-7-fluoro-1H-indole;6-bromo-7-fluoro-1-methylindole;1-bromo-2-fluoro-3-nitrobenzene;ethene;bis(7-fluoro-1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole);methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;bromide?
magnesium;6-bromo-7-fluoro-1H-indole;6-bromo-7-fluoro-1-methylindole;1-bromo-2-fluoro-3-nitrobenzene;ethene;bis(7-fluoro-1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole);methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;bromide has a molecular weight of 2235.06 g/mol, XLogP of 19.23, 12 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;6-bromo-7-fluoro-1H-indole;6-bromo-7-fluoro-1-methylindole;1-bromo-2-fluoro-3-nitrobenzene;ethene;bis(7-fluoro-1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole);methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;bromide is sourced from PubChem (CID 158014340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).