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

C100H101BBr5Cl3FIMgN12O14 — CID 158429272

IUPACmagnesium;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
SMILESC1=CN2CCCCC2CC1.C1CCOC1.CC(=O)c1ccc(F)c([N+](=O)[O-])c1.CC(=O)c1ccc(Nc2cccc(Br)c2)c([N+](=O)[O-])c1.CC(=O)c1ccc2c(c1)ncn2-c1cccc(Br)c1.CC(=O)c1ccc2c(c1)ncn2-c1cccc(Br)c1.CC(C)(O)c1ccc2c(c1)ncn2-c1cccc(Br)c1.CCOC(C)=O.N#Cc1ccccc1B(O)O.Nc1cccc(Br)c1.[2H]C(Cl)(Cl)Cl.[2H][C-]([2H])[2H].[I-].[Mg+2]
InChIInChI=1S/C16H15BrN2O.2C15H11BrN2O.C14H11BrN2O3.C9H15N.C8H6FNO3.C7H6BNO2.C6H6BrN.C4H8O2.C4H8O.CHCl3.CH3.HI.Mg/c1-16(2,20)11-6-7-15-14(8-11)18-10-19(15)13-5-3-4-12(17)9-13;2*1-10(19)11-5-6-15-14(7-11)17-9-18(15)13-4-2-3-12(16)8-13;1-9(18)10-5-6-13(14(7-10)17(19)20)16-12-4-2-3-11(15)8-12;1-3-7-10-8-4-2-6-9(10)5-1;1-5(11)6-2-3-7(9)8(4-6)10(12)13;9-5-6-3-1-2-4-7(6)8(10)11;7-5-2-1-3-6(8)4-5;1-3-6-4(2)5;1-2-4-5-3-1;2-1(3)4;;;/h3-10,20H,1-2H3;2*2-9H,1H3;2-8,16H,1H3;3,7,9H,1-2,4-6,8H2;2-4H,1H3;1-4,10-11H;1-4H,8H2;3H2,1-2H3;1-4H2;1H;1H3;1H;/q;;;;;;;;;;;-1;;+2/p-1/i;;;;;;;;;;1D;1D3;;
InChIKeyXQABWXPOLBJYMM-LQTVQOLCSA-M
MW2385.90 g/mol
LogP22.08
Rot. Bonds14

About 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

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 (PubChem CID 158429272) has the molecular formula C100H101BBr5Cl3FIMgN12O14 and a molecular weight of 2385.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemagnesium;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
PubChem CID158429272
Molecular FormulaC100H101BBr5Cl3FIMgN12O14
Molecular Weight2385.90 g/mol
Exact Mass2378.18
IUPAC Namemagnesium;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
SMILESC1=CN2CCCCC2CC1.C1CCOC1.CC(=O)c1ccc(F)c([N+](=O)[O-])c1.CC(=O)c1ccc(Nc2cccc(Br)c2)c([N+](=O)[O-])c1.CC(=O)c1ccc2c(c1)ncn2-c1cccc(Br)c1.CC(=O)c1ccc2c(c1)ncn2-c1cccc(Br)c1.CC(C)(O)c1ccc2c(c1)ncn2-c1cccc(Br)c1.CCOC(C)=O.N#Cc1ccccc1B(O)O.Nc1cccc(Br)c1.[2H]C(Cl)(Cl)Cl.[2H][C-]([2H])[2H].[I-].[Mg+2]
InChIInChI=1S/C16H15BrN2O.2C15H11BrN2O.C14H11BrN2O3.C9H15N.C8H6FNO3.C7H6BNO2.C6H6BrN.C4H8O2.C4H8O.CHCl3.CH3.HI.Mg/c1-16(2,20)11-6-7-15-14(8-11)18-10-19(15)13-5-3-4-12(17)9-13;2*1-10(19)11-5-6-15-14(7-11)17-9-18(15)13-4-2-3-12(16)8-13;1-9(18)10-5-6-13(14(7-10)17(19)20)16-12-4-2-3-11(15)8-12;1-3-7-10-8-4-2-6-9(10)5-1;1-5(11)6-2-3-7(9)8(4-6)10(12)13;9-5-6-3-1-2-4-7(6)8(10)11;7-5-2-1-3-6(8)4-5;1-3-6-4(2)5;1-2-4-5-3-1;2-1(3)4;;;/h3-10,20H,1-2H3;2*2-9H,1H3;2-8,16H,1H3;3,7,9H,1-2,4-6,8H2;2-4H,1H3;1-4,10-11H;1-4H,8H2;3H2,1-2H3;1-4H2;1H;1H3;1H;/q;;;;;;;;;;;-1;;+2/p-1/i;;;;;;;;;;1D;1D3;;
InChIKeyXQABWXPOLBJYMM-LQTVQOLCSA-M
XLogP22.08
TPSA369.32 Ų
H-Bond Donors5
H-Bond Acceptors24
Rotatable Bonds14
Heavy Atoms138
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002385.90
LogP ≤ 522.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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': 'iodine', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

3-Bromoaniline;4-(3-bromoanilino)-3-nitrobenzoic acid;1-[1-(3-bromophenyl)benzimidazole-5-carbonyl]piperidine-4-carboxamide;1-(3-bromophenyl)benzimidazole-5-carboxylic acid;4-fluoro-3-nitrobenzoic acid
CID 157239490
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
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;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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C1=CN2CCCCC2CC1.C1CCOC1.CC(=O)c1ccc(F)c([N+](=O)[O-])c1.CC(=O)c1ccc(Nc2cccc(Br)c2)c([N+](=O)[O-])c1.CC(=O)c1ccc2c(c1)ncn2-c1cccc(Br)c1.CC(=O)c1ccc2c(c1)ncn2-c1cccc(Br)c1.CC(C)(O)c1ccc2c(c1)ncn2-c1cccc(Br)c1.CCOC(C)=O.N#Cc1ccccc1B(O)O.Nc1cccc(Br)c1.[2H]C(Cl)(Cl)Cl.[2H][C-]([2H])[2H].[I-].[Mg+2].
What is the InChIKey of 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?
The InChIKey is XQABWXPOLBJYMM-LQTVQOLCSA-M. The full InChI is InChI=1S/C16H15BrN2O.2C15H11BrN2O.C14H11BrN2O3.C9H15N.C8H6FNO3.C7H6BNO2.C6H6BrN.C4H8O2.C4H8O.CHCl3.CH3.HI.Mg/c1-16(2,20)11-6-7-15-14(8-11)18-10-19(15)13-5-3-4-12(17)9-13;2*1-10(19)11-5-6-15-14(7-11)17-9-18(15)13-4-2-3-12(16)8-13;1-9(18)10-5-6-13(14(7-10)17(19)20)16-12-4-2-3-11(15)8-12;1-3-7-10-8-4-2-6-9(10)5-1;1-5(11)6-2-3-7(9)8(4-6)10(12)13;9-5-6-3-1-2-4-7(6)8(10)11;7-5-2-1-3-6(8)4-5;1-3-6-4(2)5;1-2-4-5-3-1;2-1(3)4;;;/h3-10,20H,1-2H3;2*2-9H,1H3;2-8,16H,1H3;3,7,9H,1-2,4-6,8H2;2-4H,1H3;1-4,10-11H;1-4H,8H2;3H2,1-2H3;1-4H2;1H;1H3;1H;/q;;;;;;;;;;;-1;;+2/p-1/i;;;;;;;;;;1D;1D3;;.
What are the key properties of 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?
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 has a molecular weight of 2385.90 g/mol, XLogP of 22.08, 14 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158429272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).