dicesium;sodium;2-(bromomethyl)-5-(trifluoromethyl)furan;tert-butyl N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;5-(chloromethyl)-3,4-dihydro-1H-isochromene;hydride;methyl 2-(3-bromophenyl)-2-methylpropanoate;oxido formate

C46H59BBr2ClCs2F3NNaO11 — CID 158354259

About dicesium;sodium;2-(bromomethyl)-5-(trifluoromethyl)furan;tert-butyl N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;5-(chloromethyl)-3,4-dihydro-1H-isochromene;hydride;methyl 2-(3-bromophenyl)-2-methylpropanoate;oxido formate

dicesium;sodium;2-(bromomethyl)-5-(trifluoromethyl)furan;tert-butyl N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;5-(chloromethyl)-3,4-dihydro-1H-isochromene;hydride;methyl 2-(3-bromophenyl)-2-methylpropanoate;oxido formate (PubChem CID 158354259) has the molecular formula C46H59BBr2ClCs2F3NNaO11 and a molecular weight of 1353.84 g/mol. Its IUPAC name is dicesium;sodium;2-(bromomethyl)-5-(trifluoromethyl)furan;tert-butyl N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;5-(chloromethyl)-3,4-dihydro-1H-isochromene;hydride;methyl 2-(3-bromophenyl)-2-methylpropanoate;oxido formate.

Molecular Properties

• Compound Name: dicesium;sodium;2-(bromomethyl)-5-(trifluoromethyl)furan;tert-butyl N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;5-(chloromethyl)-3,4-dihydro-1H-isochromene;hydride;methyl 2-(3-bromophenyl)-2-methylpropanoate;oxido formate
• PubChem CID: 158354259
• Molecular Formula: C46H59BBr2ClCs2F3NNaO11
• Molecular Weight: 1353.84 g/mol
• Exact Mass: 1351.02
• IUPAC Name: dicesium;sodium;2-(bromomethyl)-5-(trifluoromethyl)furan;tert-butyl N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;5-(chloromethyl)-3,4-dihydro-1H-isochromene;hydride;methyl 2-(3-bromophenyl)-2-methylpropanoate;oxido formate
• SMILES: CC(C)(C)OC(=O)NCc1ccc(B2OC(C)(C)C(C)(C)O2)cc1.COC(=O)C(C)(C)c1cccc(Br)c1.ClCc1cccc2c1CCOC2.FC(F)(F)c1ccc(CBr)o1.O=CO[O-].[Cs+].[Cs+].[H-].[H-].[Na+]
• InChI: InChI=1S/C18H28BNO4.C11H13BrO2.C10H11ClO.C6H4BrF3O.CH2O3.2Cs.Na.2H/c1-16(2,3)22-15(21)20-12-13-8-10-14(11-9-13)19-23-17(4,5)18(6,7)24-19;1-11(2,10(13)14-3)8-5-4-6-9(12)7-8;11-6-8-2-1-3-9-7-12-5-4-10(8)9;7-3-4-1-2-5(11-4)6(8,9)10;2-1-4-3;;;;;/h8-11H,12H2,1-7H3,(H,20,21);4-7H,1-3H3;1-3H,4-7H2;1-2H,3H2;1,3H;;;;;/q;;;;;3*+1;2*-1/p-1
• InChIKey: JWMKDHLZQUSQMH-UHFFFAOYSA-M
• XLogP: 1.27
• TPSA: 154.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1353.84
LogP ≤ 5	1.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dicesium;sodium;2-(bromomethyl)-5-(trifluoromethyl)furan;tert-butyl N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;5-(chloromethyl)-3,4-dihydro-1H-isochromene;hydride;methyl 2-(3-bromophenyl)-2-methylpropanoate;oxido formate?

The IUPAC name of dicesium;sodium;2-(bromomethyl)-5-(trifluoromethyl)furan;tert-butyl N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;5-(chloromethyl)-3,4-dihydro-1H-isochromene;hydride;methyl 2-(3-bromophenyl)-2-methylpropanoate;oxido formate (CID 158354259) is dicesium;sodium;2-(bromomethyl)-5-(trifluoromethyl)furan;tert-butyl N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;5-(chloromethyl)-3,4-dihydro-1H-isochromene;hydride;methyl 2-(3-bromophenyl)-2-methylpropanoate;oxido formate.

What is the SMILES notation for dicesium;sodium;2-(bromomethyl)-5-(trifluoromethyl)furan;tert-butyl N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;5-(chloromethyl)-3,4-dihydro-1H-isochromene;hydride;methyl 2-(3-bromophenyl)-2-methylpropanoate;oxido formate?

The canonical SMILES for dicesium;sodium;2-(bromomethyl)-5-(trifluoromethyl)furan;tert-butyl N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;5-(chloromethyl)-3,4-dihydro-1H-isochromene;hydride;methyl 2-(3-bromophenyl)-2-methylpropanoate;oxido formate is CC(C)(C)OC(=O)NCc1ccc(B2OC(C)(C)C(C)(C)O2)cc1.COC(=O)C(C)(C)c1cccc(Br)c1.ClCc1cccc2c1CCOC2.FC(F)(F)c1ccc(CBr)o1.O=CO[O-].[Cs+].[Cs+].[H-].[H-].[Na+].

What is the InChIKey of dicesium;sodium;2-(bromomethyl)-5-(trifluoromethyl)furan;tert-butyl N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;5-(chloromethyl)-3,4-dihydro-1H-isochromene;hydride;methyl 2-(3-bromophenyl)-2-methylpropanoate;oxido formate?

The InChIKey is JWMKDHLZQUSQMH-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H28BNO4.C11H13BrO2.C10H11ClO.C6H4BrF3O.CH2O3.2Cs.Na.2H/c1-16(2,3)22-15(21)20-12-13-8-10-14(11-9-13)19-23-17(4,5)18(6,7)24-19;1-11(2,10(13)14-3)8-5-4-6-9(12)7-8;11-6-8-2-1-3-9-7-12-5-4-10(8)9;7-3-4-1-2-5(11-4)6(8,9)10;2-1-4-3;;;;;/h8-11H,12H2,1-7H3,(H,20,21);4-7H,1-3H3;1-3H,4-7H2;1-2H,3H2;1,3H;;;;;/q;;;;;3*+1;2*-1/p-1.

What are the key properties of dicesium;sodium;2-(bromomethyl)-5-(trifluoromethyl)furan;tert-butyl N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;5-(chloromethyl)-3,4-dihydro-1H-isochromene;hydride;methyl 2-(3-bromophenyl)-2-methylpropanoate;oxido formate?

dicesium;sodium;2-(bromomethyl)-5-(trifluoromethyl)furan;tert-butyl N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;5-(chloromethyl)-3,4-dihydro-1H-isochromene;hydride;methyl 2-(3-bromophenyl)-2-methylpropanoate;oxido formate has a molecular weight of 1353.84 g/mol, XLogP of 1.27, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for dicesium;sodium;2-(bromomethyl)-5-(trifluoromethyl)furan;tert-butyl N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;5-(chloromethyl)-3,4-dihydro-1H-isochromene;hydride;methyl 2-(3-bromophenyl)-2-methylpropanoate;oxido formate is sourced from PubChem (CID 158354259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).