magnesium;carbanide;1-[3-(6-chloro-3-pyridinyl)oxetan-3-yl]-2-(4-fluorophenyl)ethanone;2-(4-fluorophenyl)-1-[3-[6-[2-(2-hydroxypropan-2-yl)-4-methylphenyl]-3-pyridinyl]oxetan-3-yl]ethanone;methyl 2-bromo-5-(trifluoromethyl)benzoate;methyl 2-[5-[3-[2-(4-fluorophenyl)acetyl]oxetan-3-yl]-2-pyridinyl]-5-methylbenzoate;methyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)benzoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;bromide

C104H112B3Br2ClF9MgN3O19 — CID 158565720

About magnesium;carbanide;1-[3-(6-chloro-3-pyridinyl)oxetan-3-yl]-2-(4-fluorophenyl)ethanone;2-(4-fluorophenyl)-1-[3-[6-[2-(2-hydroxypropan-2-yl)-4-methylphenyl]-3-pyridinyl]oxetan-3-yl]ethanone;methyl 2-bromo-5-(trifluoromethyl)benzoate;methyl 2-[5-[3-[2-(4-fluorophenyl)acetyl]oxetan-3-yl]-2-pyridinyl]-5-methylbenzoate;methyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)benzoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;bromide

magnesium;carbanide;1-[3-(6-chloro-3-pyridinyl)oxetan-3-yl]-2-(4-fluorophenyl)ethanone;2-(4-fluorophenyl)-1-[3-[6-[2-(2-hydroxypropan-2-yl)-4-methylphenyl]-3-pyridinyl]oxetan-3-yl]ethanone;methyl 2-bromo-5-(trifluoromethyl)benzoate;methyl 2-[5-[3-[2-(4-fluorophenyl)acetyl]oxetan-3-yl]-2-pyridinyl]-5-methylbenzoate;methyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)benzoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;bromide (PubChem CID 158565720) has the molecular formula C104H112B3Br2ClF9MgN3O19 and a molecular weight of 2131.03 g/mol. Its IUPAC name is magnesium;carbanide;1-[3-(6-chloro-3-pyridinyl)oxetan-3-yl]-2-(4-fluorophenyl)ethanone;2-(4-fluorophenyl)-1-[3-[6-[2-(2-hydroxypropan-2-yl)-4-methylphenyl]-3-pyridinyl]oxetan-3-yl]ethanone;methyl 2-bromo-5-(trifluoromethyl)benzoate;methyl 2-[5-[3-[2-(4-fluorophenyl)acetyl]oxetan-3-yl]-2-pyridinyl]-5-methylbenzoate;methyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)benzoate;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 Name: magnesium;carbanide;1-[3-(6-chloro-3-pyridinyl)oxetan-3-yl]-2-(4-fluorophenyl)ethanone;2-(4-fluorophenyl)-1-[3-[6-[2-(2-hydroxypropan-2-yl)-4-methylphenyl]-3-pyridinyl]oxetan-3-yl]ethanone;methyl 2-bromo-5-(trifluoromethyl)benzoate;methyl 2-[5-[3-[2-(4-fluorophenyl)acetyl]oxetan-3-yl]-2-pyridinyl]-5-methylbenzoate;methyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)benzoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;bromide
• PubChem CID: 158565720
• Molecular Formula: C104H112B3Br2ClF9MgN3O19
• Molecular Weight: 2131.03 g/mol
• Exact Mass: 2127.59
• IUPAC Name: magnesium;carbanide;1-[3-(6-chloro-3-pyridinyl)oxetan-3-yl]-2-(4-fluorophenyl)ethanone;2-(4-fluorophenyl)-1-[3-[6-[2-(2-hydroxypropan-2-yl)-4-methylphenyl]-3-pyridinyl]oxetan-3-yl]ethanone;methyl 2-bromo-5-(trifluoromethyl)benzoate;methyl 2-[5-[3-[2-(4-fluorophenyl)acetyl]oxetan-3-yl]-2-pyridinyl]-5-methylbenzoate;methyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)benzoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;bromide
• SMILES: CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.COC(=O)c1cc(C(F)(F)F)ccc1B1OC(C)(C)C(C)(C)O1.COC(=O)c1cc(C(F)(F)F)ccc1Br.COC(=O)c1cc(C)ccc1-c1ccc(C2(C(=O)Cc3ccc(F)cc3)COC2)cn1.Cc1ccc(-c2ccc(C3(C(=O)Cc4ccc(F)cc4)COC3)cn2)c(C(C)(C)O)c1.O=C(Cc1ccc(F)cc1)C1(c2ccc(Cl)nc2)COC1.[Br-].[CH3-].[Mg+2]
• InChI: InChI=1S/C26H26FNO3.C25H22FNO4.C16H13ClFNO2.C15H18BF3O4.C12H24B2O4.C9H6BrF3O2.CH3.BrH.Mg/c1-17-4-10-21(22(12-17)25(2,3)30)23-11-7-19(14-28-23)26(15-31-16-26)24(29)13-18-5-8-20(27)9-6-18;1-16-3-9-20(21(11-16)24(29)30-2)22-10-6-18(13-27-22)25(14-31-15-25)23(28)12-17-4-7-19(26)8-5-17;17-15-6-3-12(8-19-15)16(9-21-10-16)14(20)7-11-1-4-13(18)5-2-11;1-13(2)14(3,4)23-16(22-13)11-7-6-9(15(17,18)19)8-10(11)12(20)21-5;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-15-8(14)6-4-5(9(11,12)13)2-3-7(6)10;;;/h4-12,14,30H,13,15-16H2,1-3H3;3-11,13H,12,14-15H2,1-2H3;1-6,8H,7,9-10H2;6-8H,1-5H3;1-8H3;2-4H,1H3;1H3;1H;/q;;;;;;-1;;+2/p-1
• InChIKey: DCFOZIAEIKBKNJ-UHFFFAOYSA-M
• XLogP: 16.89
• TPSA: 272.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 22
• Rotatable Bonds: 20
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2131.03
LogP ≤ 5	16.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of magnesium;carbanide;1-[3-(6-chloro-3-pyridinyl)oxetan-3-yl]-2-(4-fluorophenyl)ethanone;2-(4-fluorophenyl)-1-[3-[6-[2-(2-hydroxypropan-2-yl)-4-methylphenyl]-3-pyridinyl]oxetan-3-yl]ethanone;methyl 2-bromo-5-(trifluoromethyl)benzoate;methyl 2-[5-[3-[2-(4-fluorophenyl)acetyl]oxetan-3-yl]-2-pyridinyl]-5-methylbenzoate;methyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)benzoate;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;carbanide;1-[3-(6-chloro-3-pyridinyl)oxetan-3-yl]-2-(4-fluorophenyl)ethanone;2-(4-fluorophenyl)-1-[3-[6-[2-(2-hydroxypropan-2-yl)-4-methylphenyl]-3-pyridinyl]oxetan-3-yl]ethanone;methyl 2-bromo-5-(trifluoromethyl)benzoate;methyl 2-[5-[3-[2-(4-fluorophenyl)acetyl]oxetan-3-yl]-2-pyridinyl]-5-methylbenzoate;methyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)benzoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;bromide (CID 158565720) is magnesium;carbanide;1-[3-(6-chloro-3-pyridinyl)oxetan-3-yl]-2-(4-fluorophenyl)ethanone;2-(4-fluorophenyl)-1-[3-[6-[2-(2-hydroxypropan-2-yl)-4-methylphenyl]-3-pyridinyl]oxetan-3-yl]ethanone;methyl 2-bromo-5-(trifluoromethyl)benzoate;methyl 2-[5-[3-[2-(4-fluorophenyl)acetyl]oxetan-3-yl]-2-pyridinyl]-5-methylbenzoate;methyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)benzoate;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;carbanide;1-[3-(6-chloro-3-pyridinyl)oxetan-3-yl]-2-(4-fluorophenyl)ethanone;2-(4-fluorophenyl)-1-[3-[6-[2-(2-hydroxypropan-2-yl)-4-methylphenyl]-3-pyridinyl]oxetan-3-yl]ethanone;methyl 2-bromo-5-(trifluoromethyl)benzoate;methyl 2-[5-[3-[2-(4-fluorophenyl)acetyl]oxetan-3-yl]-2-pyridinyl]-5-methylbenzoate;methyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)benzoate;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;carbanide;1-[3-(6-chloro-3-pyridinyl)oxetan-3-yl]-2-(4-fluorophenyl)ethanone;2-(4-fluorophenyl)-1-[3-[6-[2-(2-hydroxypropan-2-yl)-4-methylphenyl]-3-pyridinyl]oxetan-3-yl]ethanone;methyl 2-bromo-5-(trifluoromethyl)benzoate;methyl 2-[5-[3-[2-(4-fluorophenyl)acetyl]oxetan-3-yl]-2-pyridinyl]-5-methylbenzoate;methyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)benzoate;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)c1cc(C(F)(F)F)ccc1B1OC(C)(C)C(C)(C)O1.COC(=O)c1cc(C(F)(F)F)ccc1Br.COC(=O)c1cc(C)ccc1-c1ccc(C2(C(=O)Cc3ccc(F)cc3)COC2)cn1.Cc1ccc(-c2ccc(C3(C(=O)Cc4ccc(F)cc4)COC3)cn2)c(C(C)(C)O)c1.O=C(Cc1ccc(F)cc1)C1(c2ccc(Cl)nc2)COC1.[Br-].[CH3-].[Mg+2].

What is the InChIKey of magnesium;carbanide;1-[3-(6-chloro-3-pyridinyl)oxetan-3-yl]-2-(4-fluorophenyl)ethanone;2-(4-fluorophenyl)-1-[3-[6-[2-(2-hydroxypropan-2-yl)-4-methylphenyl]-3-pyridinyl]oxetan-3-yl]ethanone;methyl 2-bromo-5-(trifluoromethyl)benzoate;methyl 2-[5-[3-[2-(4-fluorophenyl)acetyl]oxetan-3-yl]-2-pyridinyl]-5-methylbenzoate;methyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)benzoate;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 DCFOZIAEIKBKNJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H26FNO3.C25H22FNO4.C16H13ClFNO2.C15H18BF3O4.C12H24B2O4.C9H6BrF3O2.CH3.BrH.Mg/c1-17-4-10-21(22(12-17)25(2,3)30)23-11-7-19(14-28-23)26(15-31-16-26)24(29)13-18-5-8-20(27)9-6-18;1-16-3-9-20(21(11-16)24(29)30-2)22-10-6-18(13-27-22)25(14-31-15-25)23(28)12-17-4-7-19(26)8-5-17;17-15-6-3-12(8-19-15)16(9-21-10-16)14(20)7-11-1-4-13(18)5-2-11;1-13(2)14(3,4)23-16(22-13)11-7-6-9(15(17,18)19)8-10(11)12(20)21-5;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-15-8(14)6-4-5(9(11,12)13)2-3-7(6)10;;;/h4-12,14,30H,13,15-16H2,1-3H3;3-11,13H,12,14-15H2,1-2H3;1-6,8H,7,9-10H2;6-8H,1-5H3;1-8H3;2-4H,1H3;1H3;1H;/q;;;;;;-1;;+2/p-1.

What are the key properties of magnesium;carbanide;1-[3-(6-chloro-3-pyridinyl)oxetan-3-yl]-2-(4-fluorophenyl)ethanone;2-(4-fluorophenyl)-1-[3-[6-[2-(2-hydroxypropan-2-yl)-4-methylphenyl]-3-pyridinyl]oxetan-3-yl]ethanone;methyl 2-bromo-5-(trifluoromethyl)benzoate;methyl 2-[5-[3-[2-(4-fluorophenyl)acetyl]oxetan-3-yl]-2-pyridinyl]-5-methylbenzoate;methyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)benzoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;bromide?

magnesium;carbanide;1-[3-(6-chloro-3-pyridinyl)oxetan-3-yl]-2-(4-fluorophenyl)ethanone;2-(4-fluorophenyl)-1-[3-[6-[2-(2-hydroxypropan-2-yl)-4-methylphenyl]-3-pyridinyl]oxetan-3-yl]ethanone;methyl 2-bromo-5-(trifluoromethyl)benzoate;methyl 2-[5-[3-[2-(4-fluorophenyl)acetyl]oxetan-3-yl]-2-pyridinyl]-5-methylbenzoate;methyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)benzoate;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 2131.03 g/mol, XLogP of 16.89, 20 rotatable bonds, 1 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for magnesium;carbanide;1-[3-(6-chloro-3-pyridinyl)oxetan-3-yl]-2-(4-fluorophenyl)ethanone;2-(4-fluorophenyl)-1-[3-[6-[2-(2-hydroxypropan-2-yl)-4-methylphenyl]-3-pyridinyl]oxetan-3-yl]ethanone;methyl 2-bromo-5-(trifluoromethyl)benzoate;methyl 2-[5-[3-[2-(4-fluorophenyl)acetyl]oxetan-3-yl]-2-pyridinyl]-5-methylbenzoate;methyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)benzoate;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 158565720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).