magnesium;carbanide;2-[3-[3-chloro-4-[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]phenyl]propan-2-ol;methyl 3-[3-chloro-4-[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]benzoate;bromide

C50H35BrCl6F6MgN4O3 — CID 161193290

About magnesium;carbanide;2-[3-[3-chloro-4-[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]phenyl]propan-2-ol;methyl 3-[3-chloro-4-[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]benzoate;bromide

magnesium;carbanide;2-[3-[3-chloro-4-[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]phenyl]propan-2-ol;methyl 3-[3-chloro-4-[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]benzoate;bromide (PubChem CID 161193290) has the molecular formula C50H35BrCl6F6MgN4O3 and a molecular weight of 1170.77 g/mol. Its IUPAC name is magnesium;carbanide;2-[3-[3-chloro-4-[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]phenyl]propan-2-ol;methyl 3-[3-chloro-4-[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]benzoate;bromide.

Molecular Properties

• Compound Name: magnesium;carbanide;2-[3-[3-chloro-4-[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]phenyl]propan-2-ol;methyl 3-[3-chloro-4-[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]benzoate;bromide
• PubChem CID: 161193290
• Molecular Formula: C50H35BrCl6F6MgN4O3
• Molecular Weight: 1170.77 g/mol
• Exact Mass: 1165.98
• IUPAC Name: magnesium;carbanide;2-[3-[3-chloro-4-[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]phenyl]propan-2-ol;methyl 3-[3-chloro-4-[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]benzoate;bromide
• SMILES: CC(C)(O)c1cccc(-c2ccc(-c3cc(C(F)(F)F)nn3-c3c(Cl)cccc3Cl)c(Cl)c2)c1.COC(=O)c1cccc(-c2ccc(-c3cc(C(F)(F)F)nn3-c3c(Cl)cccc3Cl)c(Cl)c2)c1.[Br-].[CH3-].[Mg+2]
• InChI: InChI=1S/C25H18Cl3F3N2O.C24H14Cl3F3N2O2.CH3.BrH.Mg/c1-24(2,34)16-6-3-5-14(11-16)15-9-10-17(20(28)12-15)21-13-22(25(29,30)31)32-33(21)23-18(26)7-4-8-19(23)27;1-34-23(33)15-5-2-4-13(10-15)14-8-9-16(19(27)11-14)20-12-21(24(28,29)30)31-32(20)22-17(25)6-3-7-18(22)26;;;/h3-13,34H,1-2H3;2-12H,1H3;1H3;1H;/q;;-1;;+2/p-1
• InChIKey: AIZBGJHYYXRVAU-UHFFFAOYSA-M
• XLogP: 13.46
• TPSA: 82.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1170.77
LogP ≤ 5	13.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of magnesium;carbanide;2-[3-[3-chloro-4-[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]phenyl]propan-2-ol;methyl 3-[3-chloro-4-[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]benzoate;bromide?

The IUPAC name of magnesium;carbanide;2-[3-[3-chloro-4-[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]phenyl]propan-2-ol;methyl 3-[3-chloro-4-[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]benzoate;bromide (CID 161193290) is magnesium;carbanide;2-[3-[3-chloro-4-[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]phenyl]propan-2-ol;methyl 3-[3-chloro-4-[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]benzoate;bromide.

What is the SMILES notation for magnesium;carbanide;2-[3-[3-chloro-4-[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]phenyl]propan-2-ol;methyl 3-[3-chloro-4-[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]benzoate;bromide?

The canonical SMILES for magnesium;carbanide;2-[3-[3-chloro-4-[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]phenyl]propan-2-ol;methyl 3-[3-chloro-4-[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]benzoate;bromide is CC(C)(O)c1cccc(-c2ccc(-c3cc(C(F)(F)F)nn3-c3c(Cl)cccc3Cl)c(Cl)c2)c1.COC(=O)c1cccc(-c2ccc(-c3cc(C(F)(F)F)nn3-c3c(Cl)cccc3Cl)c(Cl)c2)c1.[Br-].[CH3-].[Mg+2].

What is the InChIKey of magnesium;carbanide;2-[3-[3-chloro-4-[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]phenyl]propan-2-ol;methyl 3-[3-chloro-4-[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]benzoate;bromide?

The InChIKey is AIZBGJHYYXRVAU-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H18Cl3F3N2O.C24H14Cl3F3N2O2.CH3.BrH.Mg/c1-24(2,34)16-6-3-5-14(11-16)15-9-10-17(20(28)12-15)21-13-22(25(29,30)31)32-33(21)23-18(26)7-4-8-19(23)27;1-34-23(33)15-5-2-4-13(10-15)14-8-9-16(19(27)11-14)20-12-21(24(28,29)30)31-32(20)22-17(25)6-3-7-18(22)26;;;/h3-13,34H,1-2H3;2-12H,1H3;1H3;1H;/q;;-1;;+2/p-1.

What are the key properties of magnesium;carbanide;2-[3-[3-chloro-4-[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]phenyl]propan-2-ol;methyl 3-[3-chloro-4-[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]benzoate;bromide?

magnesium;carbanide;2-[3-[3-chloro-4-[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]phenyl]propan-2-ol;methyl 3-[3-chloro-4-[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]benzoate;bromide has a molecular weight of 1170.77 g/mol, XLogP of 13.46, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for magnesium;carbanide;2-[3-[3-chloro-4-[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]phenyl]propan-2-ol;methyl 3-[3-chloro-4-[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]benzoate;bromide is sourced from PubChem (CID 161193290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).