6-bromo-8-fluoroquinoline;8-bromo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine;bis(8-(8-fluoroquinolin-6-yl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine);8-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C87H80B3Br2F4N19O6 — CID 159014571

About 6-bromo-8-fluoroquinoline;8-bromo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine;bis(8-(8-fluoroquinolin-6-yl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine);8-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

6-bromo-8-fluoroquinoline;8-bromo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine;bis(8-(8-fluoroquinolin-6-yl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine);8-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 159014571) has the molecular formula C87H80B3Br2F4N19O6 and a molecular weight of 1755.96 g/mol. Its IUPAC name is 6-bromo-8-fluoroquinoline;8-bromo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine;bis(8-(8-fluoroquinolin-6-yl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine);8-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline;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: 6-bromo-8-fluoroquinoline;8-bromo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine;bis(8-(8-fluoroquinolin-6-yl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine);8-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 159014571
• Molecular Formula: C87H80B3Br2F4N19O6
• Molecular Weight: 1755.96 g/mol
• Exact Mass: 1753.51
• IUPAC Name: 6-bromo-8-fluoroquinoline;8-bromo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine;bis(8-(8-fluoroquinolin-6-yl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine);8-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline;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.CC1(C)OB(c2cc(F)c3ncccc3c2)OC1(C)C.Fc1cc(Br)cc2cccnc12.Nc1nc(-c2ccccc2)c(-c2cc(F)c3ncccc3c2)c2nncn12.Nc1nc(-c2ccccc2)c(-c2cc(F)c3ncccc3c2)c2nncn12.Nc1nc(-c2ccccc2)c(Br)c2nncn12
• InChI: InChI=1S/2C20H13FN6.C15H17BFNO2.C12H24B2O4.C11H8BrN5.C9H5BrFN/c2*21-15-10-14(9-13-7-4-8-23-17(13)15)16-18(12-5-2-1-3-6-12)25-20(22)27-11-24-26-19(16)27;1-14(2)15(3,4)20-16(19-14)11-8-10-6-5-7-18-13(10)12(17)9-11;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;12-8-9(7-4-2-1-3-5-7)15-11(13)17-6-14-16-10(8)17;10-7-4-6-2-1-3-12-9(6)8(11)5-7/h2*1-11H,(H2,22,25);5-9H,1-4H3;1-8H3;1-6H,(H2,13,15);1-5H
• InChIKey: JSXRMFRTUAGWSB-UHFFFAOYSA-N
• XLogP: 17.65
• TPSA: 314.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 25
• Rotatable Bonds: 7
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1755.96
LogP ≤ 5	17.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-bromo-8-fluoroquinoline;8-bromo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine;bis(8-(8-fluoroquinolin-6-yl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine);8-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline;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 6-bromo-8-fluoroquinoline;8-bromo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine;bis(8-(8-fluoroquinolin-6-yl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine);8-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 159014571) is 6-bromo-8-fluoroquinoline;8-bromo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine;bis(8-(8-fluoroquinolin-6-yl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine);8-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline;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 6-bromo-8-fluoroquinoline;8-bromo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine;bis(8-(8-fluoroquinolin-6-yl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine);8-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline;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 6-bromo-8-fluoroquinoline;8-bromo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine;bis(8-(8-fluoroquinolin-6-yl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine);8-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline;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.CC1(C)OB(c2cc(F)c3ncccc3c2)OC1(C)C.Fc1cc(Br)cc2cccnc12.Nc1nc(-c2ccccc2)c(-c2cc(F)c3ncccc3c2)c2nncn12.Nc1nc(-c2ccccc2)c(-c2cc(F)c3ncccc3c2)c2nncn12.Nc1nc(-c2ccccc2)c(Br)c2nncn12.

What is the InChIKey of 6-bromo-8-fluoroquinoline;8-bromo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine;bis(8-(8-fluoroquinolin-6-yl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine);8-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The InChIKey is JSXRMFRTUAGWSB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H13FN6.C15H17BFNO2.C12H24B2O4.C11H8BrN5.C9H5BrFN/c2*21-15-10-14(9-13-7-4-8-23-17(13)15)16-18(12-5-2-1-3-6-12)25-20(22)27-11-24-26-19(16)27;1-14(2)15(3,4)20-16(19-14)11-8-10-6-5-7-18-13(10)12(17)9-11;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;12-8-9(7-4-2-1-3-5-7)15-11(13)17-6-14-16-10(8)17;10-7-4-6-2-1-3-12-9(6)8(11)5-7/h2*1-11H,(H2,22,25);5-9H,1-4H3;1-8H3;1-6H,(H2,13,15);1-5H.

What are the key properties of 6-bromo-8-fluoroquinoline;8-bromo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine;bis(8-(8-fluoroquinolin-6-yl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine);8-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

6-bromo-8-fluoroquinoline;8-bromo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine;bis(8-(8-fluoroquinolin-6-yl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine);8-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline;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 1755.96 g/mol, XLogP of 17.65, 7 rotatable bonds, 3 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-8-fluoroquinoline;8-bromo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine;bis(8-(8-fluoroquinolin-6-yl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine);8-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline;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 159014571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).