6-bromo-5-(4-fluorophenyl)-1,2,4-triazin-3-amine;bis(5-(4-fluorophenyl)-6-(8-methylquinolin-6-yl)-1,2,4-triazin-3-amine);8-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline

C63H54BBrF3N15O2 — CID 158871568

About 6-bromo-5-(4-fluorophenyl)-1,2,4-triazin-3-amine;bis(5-(4-fluorophenyl)-6-(8-methylquinolin-6-yl)-1,2,4-triazin-3-amine);8-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline

6-bromo-5-(4-fluorophenyl)-1,2,4-triazin-3-amine;bis(5-(4-fluorophenyl)-6-(8-methylquinolin-6-yl)-1,2,4-triazin-3-amine);8-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline (PubChem CID 158871568) has the molecular formula C63H54BBrF3N15O2 and a molecular weight of 1200.94 g/mol. Its IUPAC name is 6-bromo-5-(4-fluorophenyl)-1,2,4-triazin-3-amine;bis(5-(4-fluorophenyl)-6-(8-methylquinolin-6-yl)-1,2,4-triazin-3-amine);8-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline.

Molecular Properties

• Compound Name: 6-bromo-5-(4-fluorophenyl)-1,2,4-triazin-3-amine;bis(5-(4-fluorophenyl)-6-(8-methylquinolin-6-yl)-1,2,4-triazin-3-amine);8-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
• PubChem CID: 158871568
• Molecular Formula: C63H54BBrF3N15O2
• Molecular Weight: 1200.94 g/mol
• Exact Mass: 1199.38
• IUPAC Name: 6-bromo-5-(4-fluorophenyl)-1,2,4-triazin-3-amine;bis(5-(4-fluorophenyl)-6-(8-methylquinolin-6-yl)-1,2,4-triazin-3-amine);8-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
• SMILES: Cc1cc(-c2nnc(N)nc2-c2ccc(F)cc2)cc2cccnc12.Cc1cc(-c2nnc(N)nc2-c2ccc(F)cc2)cc2cccnc12.Cc1cc(B2OC(C)(C)C(C)(C)O2)cc2cccnc12.Nc1nnc(Br)c(-c2ccc(F)cc2)n1
• InChI: InChI=1S/2C19H14FN5.C16H20BNO2.C9H6BrFN4/c2*1-11-9-14(10-13-3-2-8-22-16(11)13)18-17(23-19(21)25-24-18)12-4-6-15(20)7-5-12;1-11-9-13(10-12-7-6-8-18-14(11)12)17-19-15(2,3)16(4,5)20-17;10-8-7(13-9(12)15-14-8)5-1-3-6(11)4-2-5/h2*2-10H,1H3,(H2,21,23,25);6-10H,1-5H3;1-4H,(H2,12,13,15)
• InChIKey: JBXHQUSVBRSZBL-UHFFFAOYSA-N
• XLogP: 12.43
• TPSA: 251.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 6
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1200.94
LogP ≤ 5	12.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-bromo-5-(4-fluorophenyl)-1,2,4-triazin-3-amine;bis(5-(4-fluorophenyl)-6-(8-methylquinolin-6-yl)-1,2,4-triazin-3-amine);8-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline?

The IUPAC name of 6-bromo-5-(4-fluorophenyl)-1,2,4-triazin-3-amine;bis(5-(4-fluorophenyl)-6-(8-methylquinolin-6-yl)-1,2,4-triazin-3-amine);8-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline (CID 158871568) is 6-bromo-5-(4-fluorophenyl)-1,2,4-triazin-3-amine;bis(5-(4-fluorophenyl)-6-(8-methylquinolin-6-yl)-1,2,4-triazin-3-amine);8-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline.

What is the SMILES notation for 6-bromo-5-(4-fluorophenyl)-1,2,4-triazin-3-amine;bis(5-(4-fluorophenyl)-6-(8-methylquinolin-6-yl)-1,2,4-triazin-3-amine);8-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline?

The canonical SMILES for 6-bromo-5-(4-fluorophenyl)-1,2,4-triazin-3-amine;bis(5-(4-fluorophenyl)-6-(8-methylquinolin-6-yl)-1,2,4-triazin-3-amine);8-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline is Cc1cc(-c2nnc(N)nc2-c2ccc(F)cc2)cc2cccnc12.Cc1cc(-c2nnc(N)nc2-c2ccc(F)cc2)cc2cccnc12.Cc1cc(B2OC(C)(C)C(C)(C)O2)cc2cccnc12.Nc1nnc(Br)c(-c2ccc(F)cc2)n1.

What is the InChIKey of 6-bromo-5-(4-fluorophenyl)-1,2,4-triazin-3-amine;bis(5-(4-fluorophenyl)-6-(8-methylquinolin-6-yl)-1,2,4-triazin-3-amine);8-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline?

The InChIKey is JBXHQUSVBRSZBL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H14FN5.C16H20BNO2.C9H6BrFN4/c2*1-11-9-14(10-13-3-2-8-22-16(11)13)18-17(23-19(21)25-24-18)12-4-6-15(20)7-5-12;1-11-9-13(10-12-7-6-8-18-14(11)12)17-19-15(2,3)16(4,5)20-17;10-8-7(13-9(12)15-14-8)5-1-3-6(11)4-2-5/h2*2-10H,1H3,(H2,21,23,25);6-10H,1-5H3;1-4H,(H2,12,13,15).

What are the key properties of 6-bromo-5-(4-fluorophenyl)-1,2,4-triazin-3-amine;bis(5-(4-fluorophenyl)-6-(8-methylquinolin-6-yl)-1,2,4-triazin-3-amine);8-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline?

6-bromo-5-(4-fluorophenyl)-1,2,4-triazin-3-amine;bis(5-(4-fluorophenyl)-6-(8-methylquinolin-6-yl)-1,2,4-triazin-3-amine);8-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline has a molecular weight of 1200.94 g/mol, XLogP of 12.43, 6 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-5-(4-fluorophenyl)-1,2,4-triazin-3-amine;bis(5-(4-fluorophenyl)-6-(8-methylquinolin-6-yl)-1,2,4-triazin-3-amine);8-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline is sourced from PubChem (CID 158871568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).