magnesium;acetonitrile;4-bromo-6-chloro-7-methyl-1H-indole;5-bromo-1-chloro-2-methyl-3-nitrobenzene;tert-butyl 3-bromo-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;3-(6-chloro-7-methyl-1H-indol-4-yl)-2-(2,6-diethylphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine;3-(6-chloro-7-methyl-1H-indol-4-yl)-2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;6-chloro-7-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole;2-chloro-5-(trifluoromethyl)pyrimidine;ethene;bromide;hydrochloride

C116H123BBr4Cl7F6MgN19O6 — CID 159063883

About magnesium;acetonitrile;4-bromo-6-chloro-7-methyl-1H-indole;5-bromo-1-chloro-2-methyl-3-nitrobenzene;tert-butyl 3-bromo-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;3-(6-chloro-7-methyl-1H-indol-4-yl)-2-(2,6-diethylphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine;3-(6-chloro-7-methyl-1H-indol-4-yl)-2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;6-chloro-7-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole;2-chloro-5-(trifluoromethyl)pyrimidine;ethene;bromide;hydrochloride

magnesium;acetonitrile;4-bromo-6-chloro-7-methyl-1H-indole;5-bromo-1-chloro-2-methyl-3-nitrobenzene;tert-butyl 3-bromo-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;3-(6-chloro-7-methyl-1H-indol-4-yl)-2-(2,6-diethylphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine;3-(6-chloro-7-methyl-1H-indol-4-yl)-2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;6-chloro-7-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole;2-chloro-5-(trifluoromethyl)pyrimidine;ethene;bromide;hydrochloride (PubChem CID 159063883) has the molecular formula C116H123BBr4Cl7F6MgN19O6 and a molecular weight of 2596.28 g/mol. Its IUPAC name is magnesium;acetonitrile;4-bromo-6-chloro-7-methyl-1H-indole;5-bromo-1-chloro-2-methyl-3-nitrobenzene;tert-butyl 3-bromo-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;3-(6-chloro-7-methyl-1H-indol-4-yl)-2-(2,6-diethylphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine;3-(6-chloro-7-methyl-1H-indol-4-yl)-2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;6-chloro-7-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole;2-chloro-5-(trifluoromethyl)pyrimidine;ethene;bromide;hydrochloride.

Molecular Properties

• Compound Name: magnesium;acetonitrile;4-bromo-6-chloro-7-methyl-1H-indole;5-bromo-1-chloro-2-methyl-3-nitrobenzene;tert-butyl 3-bromo-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;3-(6-chloro-7-methyl-1H-indol-4-yl)-2-(2,6-diethylphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine;3-(6-chloro-7-methyl-1H-indol-4-yl)-2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;6-chloro-7-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole;2-chloro-5-(trifluoromethyl)pyrimidine;ethene;bromide;hydrochloride
• PubChem CID: 159063883
• Molecular Formula: C116H123BBr4Cl7F6MgN19O6
• Molecular Weight: 2596.28 g/mol
• Exact Mass: 2587.43
• IUPAC Name: magnesium;acetonitrile;4-bromo-6-chloro-7-methyl-1H-indole;5-bromo-1-chloro-2-methyl-3-nitrobenzene;tert-butyl 3-bromo-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;3-(6-chloro-7-methyl-1H-indol-4-yl)-2-(2,6-diethylphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine;3-(6-chloro-7-methyl-1H-indol-4-yl)-2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;6-chloro-7-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole;2-chloro-5-(trifluoromethyl)pyrimidine;ethene;bromide;hydrochloride
• SMILES: CC#N.CCc1cccc(CC)c1-n1nc2c(c1-c1cc(Cl)c(C)c3[nH]ccc13)CN(c1ncc(C(F)(F)F)cn1)CC2.CCc1cccc(CC)c1-n1nc2c(c1-c1cc(Cl)c(C)c3[nH]ccc13)CNCC2.CCc1cccc(CC)c1-n1nc2c(c1Br)CN(C(=O)OC(C)(C)C)CC2.Cc1c(Cl)cc(B2OC(C)(C)C(C)(C)O2)c2cc[nH]c12.Cc1c(Cl)cc(Br)c2cc[nH]c12.Cc1c(Cl)cc(Br)cc1[N+](=O)[O-].Cl.FC(F)(F)c1cnc(Cl)nc1.[Br-].[H][C-]=C.[Mg+2]
• InChI: InChI=1S/C30H28ClF3N6.C25H27ClN4.C21H28BrN3O2.C15H19BClNO2.C9H7BrClN.C7H5BrClNO2.C5H2ClF3N2.C2H3N.C2H3.BrH.ClH.Mg/c1-4-18-7-6-8-19(5-2)27(18)40-28(22-13-24(31)17(3)26-21(22)9-11-35-26)23-16-39(12-10-25(23)38-40)29-36-14-20(15-37-29)30(32,33)34;1-4-16-7-6-8-17(5-2)24(16)30-25(20-14-27-11-10-22(20)29-30)19-13-21(26)15(3)23-18(19)9-12-28-23;1-6-14-9-8-10-15(7-2)18(14)25-19(22)16-13-24(12-11-17(16)23-25)20(26)27-21(3,4)5;1-9-12(17)8-11(10-6-7-18-13(9)10)16-19-14(2,3)15(4,5)20-16;1-5-8(11)4-7(10)6-2-3-12-9(5)6;1-4-6(9)2-5(8)3-7(4)10(11)12;6-4-10-1-3(2-11-4)5(7,8)9;1-2-3;1-2;;;/h6-9,11,13-15,35H,4-5,10,12,16H2,1-3H3;6-9,12-13,27-28H,4-5,10-11,14H2,1-3H3;8-10H,6-7,11-13H2,1-5H3;6-8,18H,1-5H3;2-4,12H,1H3;2-3H,1H3;1-2H;1H3;1H,2H2;2*1H;/q;;;;;;;;-1;;;+2/p-1
• InChIKey: YKXMWRGUDZUGIM-UHFFFAOYSA-M
• XLogP: 29.25
• TPSA: 298.38 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 14
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2596.28
LogP ≤ 5	29.25
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', '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'}

Frequently Asked Questions

What is the IUPAC name of magnesium;acetonitrile;4-bromo-6-chloro-7-methyl-1H-indole;5-bromo-1-chloro-2-methyl-3-nitrobenzene;tert-butyl 3-bromo-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;3-(6-chloro-7-methyl-1H-indol-4-yl)-2-(2,6-diethylphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine;3-(6-chloro-7-methyl-1H-indol-4-yl)-2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;6-chloro-7-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole;2-chloro-5-(trifluoromethyl)pyrimidine;ethene;bromide;hydrochloride?

The IUPAC name of magnesium;acetonitrile;4-bromo-6-chloro-7-methyl-1H-indole;5-bromo-1-chloro-2-methyl-3-nitrobenzene;tert-butyl 3-bromo-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;3-(6-chloro-7-methyl-1H-indol-4-yl)-2-(2,6-diethylphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine;3-(6-chloro-7-methyl-1H-indol-4-yl)-2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;6-chloro-7-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole;2-chloro-5-(trifluoromethyl)pyrimidine;ethene;bromide;hydrochloride (CID 159063883) is magnesium;acetonitrile;4-bromo-6-chloro-7-methyl-1H-indole;5-bromo-1-chloro-2-methyl-3-nitrobenzene;tert-butyl 3-bromo-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;3-(6-chloro-7-methyl-1H-indol-4-yl)-2-(2,6-diethylphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine;3-(6-chloro-7-methyl-1H-indol-4-yl)-2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;6-chloro-7-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole;2-chloro-5-(trifluoromethyl)pyrimidine;ethene;bromide;hydrochloride.

What is the SMILES notation for magnesium;acetonitrile;4-bromo-6-chloro-7-methyl-1H-indole;5-bromo-1-chloro-2-methyl-3-nitrobenzene;tert-butyl 3-bromo-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;3-(6-chloro-7-methyl-1H-indol-4-yl)-2-(2,6-diethylphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine;3-(6-chloro-7-methyl-1H-indol-4-yl)-2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;6-chloro-7-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole;2-chloro-5-(trifluoromethyl)pyrimidine;ethene;bromide;hydrochloride?

The canonical SMILES for magnesium;acetonitrile;4-bromo-6-chloro-7-methyl-1H-indole;5-bromo-1-chloro-2-methyl-3-nitrobenzene;tert-butyl 3-bromo-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;3-(6-chloro-7-methyl-1H-indol-4-yl)-2-(2,6-diethylphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine;3-(6-chloro-7-methyl-1H-indol-4-yl)-2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;6-chloro-7-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole;2-chloro-5-(trifluoromethyl)pyrimidine;ethene;bromide;hydrochloride is CC#N.CCc1cccc(CC)c1-n1nc2c(c1-c1cc(Cl)c(C)c3[nH]ccc13)CN(c1ncc(C(F)(F)F)cn1)CC2.CCc1cccc(CC)c1-n1nc2c(c1-c1cc(Cl)c(C)c3[nH]ccc13)CNCC2.CCc1cccc(CC)c1-n1nc2c(c1Br)CN(C(=O)OC(C)(C)C)CC2.Cc1c(Cl)cc(B2OC(C)(C)C(C)(C)O2)c2cc[nH]c12.Cc1c(Cl)cc(Br)c2cc[nH]c12.Cc1c(Cl)cc(Br)cc1[N+](=O)[O-].Cl.FC(F)(F)c1cnc(Cl)nc1.[Br-].[H][C-]=C.[Mg+2].

What is the InChIKey of magnesium;acetonitrile;4-bromo-6-chloro-7-methyl-1H-indole;5-bromo-1-chloro-2-methyl-3-nitrobenzene;tert-butyl 3-bromo-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;3-(6-chloro-7-methyl-1H-indol-4-yl)-2-(2,6-diethylphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine;3-(6-chloro-7-methyl-1H-indol-4-yl)-2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;6-chloro-7-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole;2-chloro-5-(trifluoromethyl)pyrimidine;ethene;bromide;hydrochloride?

The InChIKey is YKXMWRGUDZUGIM-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H28ClF3N6.C25H27ClN4.C21H28BrN3O2.C15H19BClNO2.C9H7BrClN.C7H5BrClNO2.C5H2ClF3N2.C2H3N.C2H3.BrH.ClH.Mg/c1-4-18-7-6-8-19(5-2)27(18)40-28(22-13-24(31)17(3)26-21(22)9-11-35-26)23-16-39(12-10-25(23)38-40)29-36-14-20(15-37-29)30(32,33)34;1-4-16-7-6-8-17(5-2)24(16)30-25(20-14-27-11-10-22(20)29-30)19-13-21(26)15(3)23-18(19)9-12-28-23;1-6-14-9-8-10-15(7-2)18(14)25-19(22)16-13-24(12-11-17(16)23-25)20(26)27-21(3,4)5;1-9-12(17)8-11(10-6-7-18-13(9)10)16-19-14(2,3)15(4,5)20-16;1-5-8(11)4-7(10)6-2-3-12-9(5)6;1-4-6(9)2-5(8)3-7(4)10(11)12;6-4-10-1-3(2-11-4)5(7,8)9;1-2-3;1-2;;;/h6-9,11,13-15,35H,4-5,10,12,16H2,1-3H3;6-9,12-13,27-28H,4-5,10-11,14H2,1-3H3;8-10H,6-7,11-13H2,1-5H3;6-8,18H,1-5H3;2-4,12H,1H3;2-3H,1H3;1-2H;1H3;1H,2H2;2*1H;/q;;;;;;;;-1;;;+2/p-1.

What are the key properties of magnesium;acetonitrile;4-bromo-6-chloro-7-methyl-1H-indole;5-bromo-1-chloro-2-methyl-3-nitrobenzene;tert-butyl 3-bromo-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;3-(6-chloro-7-methyl-1H-indol-4-yl)-2-(2,6-diethylphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine;3-(6-chloro-7-methyl-1H-indol-4-yl)-2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;6-chloro-7-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole;2-chloro-5-(trifluoromethyl)pyrimidine;ethene;bromide;hydrochloride?

magnesium;acetonitrile;4-bromo-6-chloro-7-methyl-1H-indole;5-bromo-1-chloro-2-methyl-3-nitrobenzene;tert-butyl 3-bromo-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;3-(6-chloro-7-methyl-1H-indol-4-yl)-2-(2,6-diethylphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine;3-(6-chloro-7-methyl-1H-indol-4-yl)-2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;6-chloro-7-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole;2-chloro-5-(trifluoromethyl)pyrimidine;ethene;bromide;hydrochloride has a molecular weight of 2596.28 g/mol, XLogP of 29.25, 14 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for magnesium;acetonitrile;4-bromo-6-chloro-7-methyl-1H-indole;5-bromo-1-chloro-2-methyl-3-nitrobenzene;tert-butyl 3-bromo-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;3-(6-chloro-7-methyl-1H-indol-4-yl)-2-(2,6-diethylphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine;3-(6-chloro-7-methyl-1H-indol-4-yl)-2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;6-chloro-7-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole;2-chloro-5-(trifluoromethyl)pyrimidine;ethene;bromide;hydrochloride is sourced from PubChem (CID 159063883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).