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

C109H105BBr4Cl2F16MgN18O6 — CID 161442940

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

magnesium;4-bromo-6,7-difluoro-1H-indole;5-bromo-1,2-difluoro-3-nitrobenzene;tert-butyl 3-bromo-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;2-chloro-5-(trifluoromethyl)pyrimidine;2-(2,6-diethylphenyl)-3-(6,7-difluoro-1H-indol-4-yl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine;2-(2,6-diethylphenyl)-3-(6,7-difluoro-1H-indol-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;6,7-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole;ethene;bromide;hydrochloride (PubChem CID 161442940) has the molecular formula C109H105BBr4Cl2F16MgN18O6 and a molecular weight of 2492.77 g/mol. Its IUPAC name is magnesium;4-bromo-6,7-difluoro-1H-indole;5-bromo-1,2-difluoro-3-nitrobenzene;tert-butyl 3-bromo-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;2-chloro-5-(trifluoromethyl)pyrimidine;2-(2,6-diethylphenyl)-3-(6,7-difluoro-1H-indol-4-yl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine;2-(2,6-diethylphenyl)-3-(6,7-difluoro-1H-indol-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;6,7-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole;ethene;bromide;hydrochloride.

Molecular Properties

• Compound Name: magnesium;4-bromo-6,7-difluoro-1H-indole;5-bromo-1,2-difluoro-3-nitrobenzene;tert-butyl 3-bromo-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;2-chloro-5-(trifluoromethyl)pyrimidine;2-(2,6-diethylphenyl)-3-(6,7-difluoro-1H-indol-4-yl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine;2-(2,6-diethylphenyl)-3-(6,7-difluoro-1H-indol-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;6,7-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole;ethene;bromide;hydrochloride
• PubChem CID: 161442940
• Molecular Formula: C109H105BBr4Cl2F16MgN18O6
• Molecular Weight: 2492.77 g/mol
• Exact Mass: 2486.43
• IUPAC Name: magnesium;4-bromo-6,7-difluoro-1H-indole;5-bromo-1,2-difluoro-3-nitrobenzene;tert-butyl 3-bromo-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;2-chloro-5-(trifluoromethyl)pyrimidine;2-(2,6-diethylphenyl)-3-(6,7-difluoro-1H-indol-4-yl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine;2-(2,6-diethylphenyl)-3-(6,7-difluoro-1H-indol-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;6,7-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole;ethene;bromide;hydrochloride
• SMILES: CC1(C)OB(c2cc(F)c(F)c3[nH]ccc23)OC1(C)C.CCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c(F)c3[nH]ccc13)CN(c1ncc(C(F)(F)F)cn1)CC2.CCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c(F)c3[nH]ccc13)CNCC2.CCc1cccc(CC)c1-n1nc2c(c1Br)CN(C(=O)OC(C)(C)C)CC2.Cl.FC(F)(F)c1cnc(Cl)nc1.Fc1cc(Br)c2cc[nH]c2c1F.O=[N+]([O-])c1cc(Br)cc(F)c1F.[Br-].[H][C-]=C.[Mg+2]
• InChI: InChI=1S/C29H25F5N6.C24H24F2N4.C21H28BrN3O2.C14H16BF2NO2.C8H4BrF2N.C6H2BrF2NO2.C5H2ClF3N2.C2H3.BrH.ClH.Mg/c1-3-16-6-5-7-17(4-2)26(16)40-27(20-12-22(30)24(31)25-19(20)8-10-35-25)21-15-39(11-9-23(21)38-40)28-36-13-18(14-37-28)29(32,33)34;1-3-14-6-5-7-15(4-2)23(14)30-24(18-13-27-10-9-20(18)29-30)17-12-19(25)21(26)22-16(17)8-11-28-22;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;1-13(2)14(3,4)20-15(19-13)9-7-10(16)11(17)12-8(9)5-6-18-12;9-5-3-6(10)7(11)8-4(5)1-2-12-8;7-3-1-4(8)6(9)5(2-3)10(11)12;6-4-10-1-3(2-11-4)5(7,8)9;1-2;;;/h5-8,10,12-14,35H,3-4,9,11,15H2,1-2H3;5-8,11-12,27-28H,3-4,9-10,13H2,1-2H3;8-10H,6-7,11-13H2,1-5H3;5-7,18H,1-4H3;1-3,12H;1-2H;1-2H;1H,2H2;2*1H;/q;;;;;;;-1;;;+2/p-1
• InChIKey: IJNIANXRKNVZIZ-UHFFFAOYSA-M
• XLogP: 25.31
• TPSA: 274.59 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2492.77
LogP ≤ 5	25.31
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', '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;4-bromo-6,7-difluoro-1H-indole;5-bromo-1,2-difluoro-3-nitrobenzene;tert-butyl 3-bromo-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;2-chloro-5-(trifluoromethyl)pyrimidine;2-(2,6-diethylphenyl)-3-(6,7-difluoro-1H-indol-4-yl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine;2-(2,6-diethylphenyl)-3-(6,7-difluoro-1H-indol-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;6,7-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole;ethene;bromide;hydrochloride?

The IUPAC name of magnesium;4-bromo-6,7-difluoro-1H-indole;5-bromo-1,2-difluoro-3-nitrobenzene;tert-butyl 3-bromo-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;2-chloro-5-(trifluoromethyl)pyrimidine;2-(2,6-diethylphenyl)-3-(6,7-difluoro-1H-indol-4-yl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine;2-(2,6-diethylphenyl)-3-(6,7-difluoro-1H-indol-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;6,7-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole;ethene;bromide;hydrochloride (CID 161442940) is magnesium;4-bromo-6,7-difluoro-1H-indole;5-bromo-1,2-difluoro-3-nitrobenzene;tert-butyl 3-bromo-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;2-chloro-5-(trifluoromethyl)pyrimidine;2-(2,6-diethylphenyl)-3-(6,7-difluoro-1H-indol-4-yl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine;2-(2,6-diethylphenyl)-3-(6,7-difluoro-1H-indol-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;6,7-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole;ethene;bromide;hydrochloride.

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

The canonical SMILES for magnesium;4-bromo-6,7-difluoro-1H-indole;5-bromo-1,2-difluoro-3-nitrobenzene;tert-butyl 3-bromo-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;2-chloro-5-(trifluoromethyl)pyrimidine;2-(2,6-diethylphenyl)-3-(6,7-difluoro-1H-indol-4-yl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine;2-(2,6-diethylphenyl)-3-(6,7-difluoro-1H-indol-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;6,7-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole;ethene;bromide;hydrochloride is CC1(C)OB(c2cc(F)c(F)c3[nH]ccc23)OC1(C)C.CCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c(F)c3[nH]ccc13)CN(c1ncc(C(F)(F)F)cn1)CC2.CCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c(F)c3[nH]ccc13)CNCC2.CCc1cccc(CC)c1-n1nc2c(c1Br)CN(C(=O)OC(C)(C)C)CC2.Cl.FC(F)(F)c1cnc(Cl)nc1.Fc1cc(Br)c2cc[nH]c2c1F.O=[N+]([O-])c1cc(Br)cc(F)c1F.[Br-].[H][C-]=C.[Mg+2].

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

The InChIKey is IJNIANXRKNVZIZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H25F5N6.C24H24F2N4.C21H28BrN3O2.C14H16BF2NO2.C8H4BrF2N.C6H2BrF2NO2.C5H2ClF3N2.C2H3.BrH.ClH.Mg/c1-3-16-6-5-7-17(4-2)26(16)40-27(20-12-22(30)24(31)25-19(20)8-10-35-25)21-15-39(11-9-23(21)38-40)28-36-13-18(14-37-28)29(32,33)34;1-3-14-6-5-7-15(4-2)23(14)30-24(18-13-27-10-9-20(18)29-30)17-12-19(25)21(26)22-16(17)8-11-28-22;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;1-13(2)14(3,4)20-15(19-13)9-7-10(16)11(17)12-8(9)5-6-18-12;9-5-3-6(10)7(11)8-4(5)1-2-12-8;7-3-1-4(8)6(9)5(2-3)10(11)12;6-4-10-1-3(2-11-4)5(7,8)9;1-2;;;/h5-8,10,12-14,35H,3-4,9,11,15H2,1-2H3;5-8,11-12,27-28H,3-4,9-10,13H2,1-2H3;8-10H,6-7,11-13H2,1-5H3;5-7,18H,1-4H3;1-3,12H;1-2H;1-2H;1H,2H2;2*1H;/q;;;;;;;-1;;;+2/p-1.

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

magnesium;4-bromo-6,7-difluoro-1H-indole;5-bromo-1,2-difluoro-3-nitrobenzene;tert-butyl 3-bromo-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;2-chloro-5-(trifluoromethyl)pyrimidine;2-(2,6-diethylphenyl)-3-(6,7-difluoro-1H-indol-4-yl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine;2-(2,6-diethylphenyl)-3-(6,7-difluoro-1H-indol-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;6,7-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole;ethene;bromide;hydrochloride has a molecular weight of 2492.77 g/mol, XLogP of 25.31, 14 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for magnesium;4-bromo-6,7-difluoro-1H-indole;5-bromo-1,2-difluoro-3-nitrobenzene;tert-butyl 3-bromo-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;2-chloro-5-(trifluoromethyl)pyrimidine;2-(2,6-diethylphenyl)-3-(6,7-difluoro-1H-indol-4-yl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine;2-(2,6-diethylphenyl)-3-(6,7-difluoro-1H-indol-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;6,7-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole;ethene;bromide;hydrochloride is sourced from PubChem (CID 161442940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).