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

C60H45BBrF6N15O2 — CID 157457575

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

6-bromo-5-(3-fluorophenyl)-1,2,4-triazin-3-amine;bis(5-(3-fluorophenyl)-6-(8-fluoroquinolin-6-yl)-1,2,4-triazin-3-amine);8-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline (PubChem CID 157457575) has the molecular formula C60H45BBrF6N15O2 and a molecular weight of 1212.83 g/mol. Its IUPAC name is 6-bromo-5-(3-fluorophenyl)-1,2,4-triazin-3-amine;bis(5-(3-fluorophenyl)-6-(8-fluoroquinolin-6-yl)-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-5-(3-fluorophenyl)-1,2,4-triazin-3-amine;bis(5-(3-fluorophenyl)-6-(8-fluoroquinolin-6-yl)-1,2,4-triazin-3-amine);8-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
• PubChem CID: 157457575
• Molecular Formula: C60H45BBrF6N15O2
• Molecular Weight: 1212.83 g/mol
• Exact Mass: 1211.31
• IUPAC Name: 6-bromo-5-(3-fluorophenyl)-1,2,4-triazin-3-amine;bis(5-(3-fluorophenyl)-6-(8-fluoroquinolin-6-yl)-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.Nc1nnc(-c2cc(F)c3ncccc3c2)c(-c2cccc(F)c2)n1.Nc1nnc(-c2cc(F)c3ncccc3c2)c(-c2cccc(F)c2)n1.Nc1nnc(Br)c(-c2cccc(F)c2)n1
• InChI: InChI=1S/2C18H11F2N5.C15H17BFNO2.C9H6BrFN4/c2*19-13-5-1-3-11(8-13)16-17(24-25-18(21)23-16)12-7-10-4-2-6-22-15(10)14(20)9-12;1-14(2)15(3,4)20-16(19-14)11-8-10-6-5-7-18-13(10)12(17)9-11;10-8-7(13-9(12)15-14-8)5-2-1-3-6(11)4-5/h2*1-9H,(H2,21,23,25);5-9H,1-4H3;1-4H,(H2,12,13,15)
• InChIKey: BTNSPNYIJFFXRS-UHFFFAOYSA-N
• XLogP: 11.92
• 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	1212.83
LogP ≤ 5	11.92
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-(3-fluorophenyl)-1,2,4-triazin-3-amine;bis(5-(3-fluorophenyl)-6-(8-fluoroquinolin-6-yl)-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-5-(3-fluorophenyl)-1,2,4-triazin-3-amine;bis(5-(3-fluorophenyl)-6-(8-fluoroquinolin-6-yl)-1,2,4-triazin-3-amine);8-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline (CID 157457575) is 6-bromo-5-(3-fluorophenyl)-1,2,4-triazin-3-amine;bis(5-(3-fluorophenyl)-6-(8-fluoroquinolin-6-yl)-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-5-(3-fluorophenyl)-1,2,4-triazin-3-amine;bis(5-(3-fluorophenyl)-6-(8-fluoroquinolin-6-yl)-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-5-(3-fluorophenyl)-1,2,4-triazin-3-amine;bis(5-(3-fluorophenyl)-6-(8-fluoroquinolin-6-yl)-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.Nc1nnc(-c2cc(F)c3ncccc3c2)c(-c2cccc(F)c2)n1.Nc1nnc(-c2cc(F)c3ncccc3c2)c(-c2cccc(F)c2)n1.Nc1nnc(Br)c(-c2cccc(F)c2)n1.

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

The InChIKey is BTNSPNYIJFFXRS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H11F2N5.C15H17BFNO2.C9H6BrFN4/c2*19-13-5-1-3-11(8-13)16-17(24-25-18(21)23-16)12-7-10-4-2-6-22-15(10)14(20)9-12;1-14(2)15(3,4)20-16(19-14)11-8-10-6-5-7-18-13(10)12(17)9-11;10-8-7(13-9(12)15-14-8)5-2-1-3-6(11)4-5/h2*1-9H,(H2,21,23,25);5-9H,1-4H3;1-4H,(H2,12,13,15).

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

6-bromo-5-(3-fluorophenyl)-1,2,4-triazin-3-amine;bis(5-(3-fluorophenyl)-6-(8-fluoroquinolin-6-yl)-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 1212.83 g/mol, XLogP of 11.92, 6 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-5-(3-fluorophenyl)-1,2,4-triazin-3-amine;bis(5-(3-fluorophenyl)-6-(8-fluoroquinolin-6-yl)-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 157457575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).