magnesium;fluorobenzene;1-phenyl-5-[2-(trifluoromethyl)oxiran-2-yl]indazole;1,1,1-trifluoro-3-(3-fluorophenyl)-2-(1-phenylindazol-5-yl)propan-2-ol;bromide

C44H31BrF8MgN4O2 — CID 162109064

About magnesium;fluorobenzene;1-phenyl-5-[2-(trifluoromethyl)oxiran-2-yl]indazole;1,1,1-trifluoro-3-(3-fluorophenyl)-2-(1-phenylindazol-5-yl)propan-2-ol;bromide

magnesium;fluorobenzene;1-phenyl-5-[2-(trifluoromethyl)oxiran-2-yl]indazole;1,1,1-trifluoro-3-(3-fluorophenyl)-2-(1-phenylindazol-5-yl)propan-2-ol;bromide (PubChem CID 162109064) has the molecular formula C44H31BrF8MgN4O2 and a molecular weight of 903.95 g/mol. Its IUPAC name is magnesium;fluorobenzene;1-phenyl-5-[2-(trifluoromethyl)oxiran-2-yl]indazole;1,1,1-trifluoro-3-(3-fluorophenyl)-2-(1-phenylindazol-5-yl)propan-2-ol;bromide.

Molecular Properties

• Compound Name: magnesium;fluorobenzene;1-phenyl-5-[2-(trifluoromethyl)oxiran-2-yl]indazole;1,1,1-trifluoro-3-(3-fluorophenyl)-2-(1-phenylindazol-5-yl)propan-2-ol;bromide
• PubChem CID: 162109064
• Molecular Formula: C44H31BrF8MgN4O2
• Molecular Weight: 903.95 g/mol
• Exact Mass: 902.14
• IUPAC Name: magnesium;fluorobenzene;1-phenyl-5-[2-(trifluoromethyl)oxiran-2-yl]indazole;1,1,1-trifluoro-3-(3-fluorophenyl)-2-(1-phenylindazol-5-yl)propan-2-ol;bromide
• SMILES: FC(F)(F)C1(c2ccc3c(cnn3-c3ccccc3)c2)CO1.Fc1c[c-]ccc1.OC(Cc1cccc(F)c1)(c1ccc2c(cnn2-c2ccccc2)c1)C(F)(F)F.[Br-].[Mg+2]
• InChI: InChI=1S/C22H16F4N2O.C16H11F3N2O.C6H4F.BrH.Mg/c23-18-6-4-5-15(11-18)13-21(29,22(24,25)26)17-9-10-20-16(12-17)14-27-28(20)19-7-2-1-3-8-19;17-16(18,19)15(10-22-15)12-6-7-14-11(8-12)9-20-21(14)13-4-2-1-3-5-13;7-6-4-2-1-3-5-6;;/h1-12,14,29H,13H2;1-9H,10H2;1-2,4-5H;1H;/q;;-1;;+2/p-1
• InChIKey: KPKHUBDFBPJKQK-UHFFFAOYSA-M
• XLogP: 7.22
• TPSA: 68.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	903.95
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of magnesium;fluorobenzene;1-phenyl-5-[2-(trifluoromethyl)oxiran-2-yl]indazole;1,1,1-trifluoro-3-(3-fluorophenyl)-2-(1-phenylindazol-5-yl)propan-2-ol;bromide?

The IUPAC name of magnesium;fluorobenzene;1-phenyl-5-[2-(trifluoromethyl)oxiran-2-yl]indazole;1,1,1-trifluoro-3-(3-fluorophenyl)-2-(1-phenylindazol-5-yl)propan-2-ol;bromide (CID 162109064) is magnesium;fluorobenzene;1-phenyl-5-[2-(trifluoromethyl)oxiran-2-yl]indazole;1,1,1-trifluoro-3-(3-fluorophenyl)-2-(1-phenylindazol-5-yl)propan-2-ol;bromide.

What is the SMILES notation for magnesium;fluorobenzene;1-phenyl-5-[2-(trifluoromethyl)oxiran-2-yl]indazole;1,1,1-trifluoro-3-(3-fluorophenyl)-2-(1-phenylindazol-5-yl)propan-2-ol;bromide?

The canonical SMILES for magnesium;fluorobenzene;1-phenyl-5-[2-(trifluoromethyl)oxiran-2-yl]indazole;1,1,1-trifluoro-3-(3-fluorophenyl)-2-(1-phenylindazol-5-yl)propan-2-ol;bromide is FC(F)(F)C1(c2ccc3c(cnn3-c3ccccc3)c2)CO1.Fc1c[c-]ccc1.OC(Cc1cccc(F)c1)(c1ccc2c(cnn2-c2ccccc2)c1)C(F)(F)F.[Br-].[Mg+2].

What is the InChIKey of magnesium;fluorobenzene;1-phenyl-5-[2-(trifluoromethyl)oxiran-2-yl]indazole;1,1,1-trifluoro-3-(3-fluorophenyl)-2-(1-phenylindazol-5-yl)propan-2-ol;bromide?

The InChIKey is KPKHUBDFBPJKQK-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H16F4N2O.C16H11F3N2O.C6H4F.BrH.Mg/c23-18-6-4-5-15(11-18)13-21(29,22(24,25)26)17-9-10-20-16(12-17)14-27-28(20)19-7-2-1-3-8-19;17-16(18,19)15(10-22-15)12-6-7-14-11(8-12)9-20-21(14)13-4-2-1-3-5-13;7-6-4-2-1-3-5-6;;/h1-12,14,29H,13H2;1-9H,10H2;1-2,4-5H;1H;/q;;-1;;+2/p-1.

What are the key properties of magnesium;fluorobenzene;1-phenyl-5-[2-(trifluoromethyl)oxiran-2-yl]indazole;1,1,1-trifluoro-3-(3-fluorophenyl)-2-(1-phenylindazol-5-yl)propan-2-ol;bromide?

magnesium;fluorobenzene;1-phenyl-5-[2-(trifluoromethyl)oxiran-2-yl]indazole;1,1,1-trifluoro-3-(3-fluorophenyl)-2-(1-phenylindazol-5-yl)propan-2-ol;bromide has a molecular weight of 903.95 g/mol, XLogP of 7.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for magnesium;fluorobenzene;1-phenyl-5-[2-(trifluoromethyl)oxiran-2-yl]indazole;1,1,1-trifluoro-3-(3-fluorophenyl)-2-(1-phenylindazol-5-yl)propan-2-ol;bromide is sourced from PubChem (CID 162109064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).