3-bromo-6-[5-(5-chloro-2-fluorophenyl)-1H-imidazol-4-yl]quinoline;[6-[5-(5-chloro-2-fluorophenyl)-1H-imidazol-4-yl]quinolin-3-yl]boronic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C48H46B3BrCl2F2N6O6 — CID 159543408

About 3-bromo-6-[5-(5-chloro-2-fluorophenyl)-1H-imidazol-4-yl]quinoline;[6-[5-(5-chloro-2-fluorophenyl)-1H-imidazol-4-yl]quinolin-3-yl]boronic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

3-bromo-6-[5-(5-chloro-2-fluorophenyl)-1H-imidazol-4-yl]quinoline;[6-[5-(5-chloro-2-fluorophenyl)-1H-imidazol-4-yl]quinolin-3-yl]boronic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 159543408) has the molecular formula C48H46B3BrCl2F2N6O6 and a molecular weight of 1024.17 g/mol. Its IUPAC name is 3-bromo-6-[5-(5-chloro-2-fluorophenyl)-1H-imidazol-4-yl]quinoline;[6-[5-(5-chloro-2-fluorophenyl)-1H-imidazol-4-yl]quinolin-3-yl]boronic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 3-bromo-6-[5-(5-chloro-2-fluorophenyl)-1H-imidazol-4-yl]quinoline;[6-[5-(5-chloro-2-fluorophenyl)-1H-imidazol-4-yl]quinolin-3-yl]boronic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 159543408
• Molecular Formula: C48H46B3BrCl2F2N6O6
• Molecular Weight: 1024.17 g/mol
• Exact Mass: 1022.23
• IUPAC Name: 3-bromo-6-[5-(5-chloro-2-fluorophenyl)-1H-imidazol-4-yl]quinoline;[6-[5-(5-chloro-2-fluorophenyl)-1H-imidazol-4-yl]quinolin-3-yl]boronic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• SMILES: CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.Fc1ccc(Cl)cc1-c1[nH]cnc1-c1ccc2ncc(Br)cc2c1.OB(O)c1cnc2ccc(-c3nc[nH]c3-c3cc(Cl)ccc3F)cc2c1
• InChI: InChI=1S/C18H12BClFN3O2.C18H10BrClFN3.C12H24B2O4/c20-13-2-3-15(21)14(7-13)18-17(23-9-24-18)10-1-4-16-11(5-10)6-12(8-22-16)19(25)26;19-12-6-11-5-10(1-4-16(11)22-8-12)17-18(24-9-23-17)14-7-13(20)2-3-15(14)21;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h1-9,25-26H,(H,23,24);1-9H,(H,23,24);1-8H3
• InChIKey: MEMOYROCVJRMHX-UHFFFAOYSA-N
• XLogP: 10.86
• TPSA: 160.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1024.17
LogP ≤ 5	10.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-[5-(5-chloro-2-fluorophenyl)-1H-imidazol-4-yl]quinoline;[6-[5-(5-chloro-2-fluorophenyl)-1H-imidazol-4-yl]quinolin-3-yl]boronic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The IUPAC name of 3-bromo-6-[5-(5-chloro-2-fluorophenyl)-1H-imidazol-4-yl]quinoline;[6-[5-(5-chloro-2-fluorophenyl)-1H-imidazol-4-yl]quinolin-3-yl]boronic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 159543408) is 3-bromo-6-[5-(5-chloro-2-fluorophenyl)-1H-imidazol-4-yl]quinoline;[6-[5-(5-chloro-2-fluorophenyl)-1H-imidazol-4-yl]quinolin-3-yl]boronic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

What is the SMILES notation for 3-bromo-6-[5-(5-chloro-2-fluorophenyl)-1H-imidazol-4-yl]quinoline;[6-[5-(5-chloro-2-fluorophenyl)-1H-imidazol-4-yl]quinolin-3-yl]boronic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The canonical SMILES for 3-bromo-6-[5-(5-chloro-2-fluorophenyl)-1H-imidazol-4-yl]quinoline;[6-[5-(5-chloro-2-fluorophenyl)-1H-imidazol-4-yl]quinolin-3-yl]boronic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.Fc1ccc(Cl)cc1-c1[nH]cnc1-c1ccc2ncc(Br)cc2c1.OB(O)c1cnc2ccc(-c3nc[nH]c3-c3cc(Cl)ccc3F)cc2c1.

What is the InChIKey of 3-bromo-6-[5-(5-chloro-2-fluorophenyl)-1H-imidazol-4-yl]quinoline;[6-[5-(5-chloro-2-fluorophenyl)-1H-imidazol-4-yl]quinolin-3-yl]boronic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The InChIKey is MEMOYROCVJRMHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BClFN3O2.C18H10BrClFN3.C12H24B2O4/c20-13-2-3-15(21)14(7-13)18-17(23-9-24-18)10-1-4-16-11(5-10)6-12(8-22-16)19(25)26;19-12-6-11-5-10(1-4-16(11)22-8-12)17-18(24-9-23-17)14-7-13(20)2-3-15(14)21;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h1-9,25-26H,(H,23,24);1-9H,(H,23,24);1-8H3.

What are the key properties of 3-bromo-6-[5-(5-chloro-2-fluorophenyl)-1H-imidazol-4-yl]quinoline;[6-[5-(5-chloro-2-fluorophenyl)-1H-imidazol-4-yl]quinolin-3-yl]boronic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

3-bromo-6-[5-(5-chloro-2-fluorophenyl)-1H-imidazol-4-yl]quinoline;[6-[5-(5-chloro-2-fluorophenyl)-1H-imidazol-4-yl]quinolin-3-yl]boronic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 1024.17 g/mol, XLogP of 10.86, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-6-[5-(5-chloro-2-fluorophenyl)-1H-imidazol-4-yl]quinoline;[6-[5-(5-chloro-2-fluorophenyl)-1H-imidazol-4-yl]quinolin-3-yl]boronic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 159543408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).