6-bromo-8-fluoroquinoline;6-bromo-5-phenyl-1,2,4-triazin-3-amine;bis(6-(8-fluoroquinolin-6-yl)-5-phenyl-1,2,4-triazin-3-amine);8-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline

C69H53BBr2F4N16O2 — CID 158803141

About 6-bromo-8-fluoroquinoline;6-bromo-5-phenyl-1,2,4-triazin-3-amine;bis(6-(8-fluoroquinolin-6-yl)-5-phenyl-1,2,4-triazin-3-amine);8-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline

6-bromo-8-fluoroquinoline;6-bromo-5-phenyl-1,2,4-triazin-3-amine;bis(6-(8-fluoroquinolin-6-yl)-5-phenyl-1,2,4-triazin-3-amine);8-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline (PubChem CID 158803141) has the molecular formula C69H53BBr2F4N16O2 and a molecular weight of 1384.90 g/mol. Its IUPAC name is 6-bromo-8-fluoroquinoline;6-bromo-5-phenyl-1,2,4-triazin-3-amine;bis(6-(8-fluoroquinolin-6-yl)-5-phenyl-1,2,4-triazin-3-amine);8-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline.

Molecular Properties

• Compound Name: 6-bromo-8-fluoroquinoline;6-bromo-5-phenyl-1,2,4-triazin-3-amine;bis(6-(8-fluoroquinolin-6-yl)-5-phenyl-1,2,4-triazin-3-amine);8-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
• PubChem CID: 158803141
• Molecular Formula: C69H53BBr2F4N16O2
• Molecular Weight: 1384.90 g/mol
• Exact Mass: 1382.29
• IUPAC Name: 6-bromo-8-fluoroquinoline;6-bromo-5-phenyl-1,2,4-triazin-3-amine;bis(6-(8-fluoroquinolin-6-yl)-5-phenyl-1,2,4-triazin-3-amine);8-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
• SMILES: CC1(C)OB(c2cc(F)c3ncccc3c2)OC1(C)C.Fc1cc(Br)cc2cccnc12.Nc1nnc(-c2cc(F)c3ncccc3c2)c(-c2ccccc2)n1.Nc1nnc(-c2cc(F)c3ncccc3c2)c(-c2ccccc2)n1.Nc1nnc(Br)c(-c2ccccc2)n1
• InChI: InChI=1S/2C18H12FN5.C15H17BFNO2.C9H5BrFN.C9H7BrN4/c2*19-14-10-13(9-12-7-4-8-21-15(12)14)17-16(22-18(20)24-23-17)11-5-2-1-3-6-11;1-14(2)15(3,4)20-16(19-14)11-8-10-6-5-7-18-13(10)12(17)9-11;10-7-4-6-2-1-3-12-9(6)8(11)5-7;10-8-7(12-9(11)14-13-8)6-4-2-1-3-5-6/h2*1-10H,(H2,20,22,24);5-9H,1-4H3;1-5H;1-5H,(H2,11,12,14)
• InChIKey: ITSWQQMWFDCATP-UHFFFAOYSA-N
• XLogP: 14.64
• TPSA: 264.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 6
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1384.90
LogP ≤ 5	14.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

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;6-bromo-5-phenyl-1,2,4-triazin-3-amine;bis(6-(8-fluoroquinolin-6-yl)-5-phenyl-1,2,4-triazin-3-amine);8-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline?

The IUPAC name of 6-bromo-8-fluoroquinoline;6-bromo-5-phenyl-1,2,4-triazin-3-amine;bis(6-(8-fluoroquinolin-6-yl)-5-phenyl-1,2,4-triazin-3-amine);8-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline (CID 158803141) is 6-bromo-8-fluoroquinoline;6-bromo-5-phenyl-1,2,4-triazin-3-amine;bis(6-(8-fluoroquinolin-6-yl)-5-phenyl-1,2,4-triazin-3-amine);8-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline.

What is the SMILES notation for 6-bromo-8-fluoroquinoline;6-bromo-5-phenyl-1,2,4-triazin-3-amine;bis(6-(8-fluoroquinolin-6-yl)-5-phenyl-1,2,4-triazin-3-amine);8-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline?

The canonical SMILES for 6-bromo-8-fluoroquinoline;6-bromo-5-phenyl-1,2,4-triazin-3-amine;bis(6-(8-fluoroquinolin-6-yl)-5-phenyl-1,2,4-triazin-3-amine);8-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline is CC1(C)OB(c2cc(F)c3ncccc3c2)OC1(C)C.Fc1cc(Br)cc2cccnc12.Nc1nnc(-c2cc(F)c3ncccc3c2)c(-c2ccccc2)n1.Nc1nnc(-c2cc(F)c3ncccc3c2)c(-c2ccccc2)n1.Nc1nnc(Br)c(-c2ccccc2)n1.

What is the InChIKey of 6-bromo-8-fluoroquinoline;6-bromo-5-phenyl-1,2,4-triazin-3-amine;bis(6-(8-fluoroquinolin-6-yl)-5-phenyl-1,2,4-triazin-3-amine);8-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline?

The InChIKey is ITSWQQMWFDCATP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H12FN5.C15H17BFNO2.C9H5BrFN.C9H7BrN4/c2*19-14-10-13(9-12-7-4-8-21-15(12)14)17-16(22-18(20)24-23-17)11-5-2-1-3-6-11;1-14(2)15(3,4)20-16(19-14)11-8-10-6-5-7-18-13(10)12(17)9-11;10-7-4-6-2-1-3-12-9(6)8(11)5-7;10-8-7(12-9(11)14-13-8)6-4-2-1-3-5-6/h2*1-10H,(H2,20,22,24);5-9H,1-4H3;1-5H;1-5H,(H2,11,12,14).

What are the key properties of 6-bromo-8-fluoroquinoline;6-bromo-5-phenyl-1,2,4-triazin-3-amine;bis(6-(8-fluoroquinolin-6-yl)-5-phenyl-1,2,4-triazin-3-amine);8-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline?

6-bromo-8-fluoroquinoline;6-bromo-5-phenyl-1,2,4-triazin-3-amine;bis(6-(8-fluoroquinolin-6-yl)-5-phenyl-1,2,4-triazin-3-amine);8-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline has a molecular weight of 1384.90 g/mol, XLogP of 14.64, 6 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-8-fluoroquinoline;6-bromo-5-phenyl-1,2,4-triazin-3-amine;bis(6-(8-fluoroquinolin-6-yl)-5-phenyl-1,2,4-triazin-3-amine);8-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline is sourced from PubChem (CID 158803141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).