2-(3-bromo-4-fluorophenyl)-4,6-diphenyl-1,3,5-triazine;2-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C60H62B3BrF2N6O6 — CID 157171279

About 2-(3-bromo-4-fluorophenyl)-4,6-diphenyl-1,3,5-triazine;2-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

2-(3-bromo-4-fluorophenyl)-4,6-diphenyl-1,3,5-triazine;2-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 157171279) has the molecular formula C60H62B3BrF2N6O6 and a molecular weight of 1113.53 g/mol. Its IUPAC name is 2-(3-bromo-4-fluorophenyl)-4,6-diphenyl-1,3,5-triazine;2-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;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: 2-(3-bromo-4-fluorophenyl)-4,6-diphenyl-1,3,5-triazine;2-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 157171279
• Molecular Formula: C60H62B3BrF2N6O6
• Molecular Weight: 1113.53 g/mol
• Exact Mass: 1112.42
• IUPAC Name: 2-(3-bromo-4-fluorophenyl)-4,6-diphenyl-1,3,5-triazine;2-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;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(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc2F)OC1(C)C.Fc1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1Br
• InChI: InChI=1S/C27H25BFN3O2.C21H13BrFN3.C12H24B2O4/c1-26(2)27(3,4)34-28(33-26)21-17-20(15-16-22(21)29)25-31-23(18-11-7-5-8-12-18)30-24(32-25)19-13-9-6-10-14-19;22-17-13-16(11-12-18(17)23)21-25-19(14-7-3-1-4-8-14)24-20(26-21)15-9-5-2-6-10-15;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h5-17H,1-4H3;1-13H;1-8H3
• InChIKey: ANMLZOCHVTZJMK-UHFFFAOYSA-N
• XLogP: 13.33
• TPSA: 132.72 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1113.53
LogP ≤ 5	13.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-fluorophenyl)-4,6-diphenyl-1,3,5-triazine;2-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;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 2-(3-bromo-4-fluorophenyl)-4,6-diphenyl-1,3,5-triazine;2-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 157171279) is 2-(3-bromo-4-fluorophenyl)-4,6-diphenyl-1,3,5-triazine;2-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;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 2-(3-bromo-4-fluorophenyl)-4,6-diphenyl-1,3,5-triazine;2-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;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 2-(3-bromo-4-fluorophenyl)-4,6-diphenyl-1,3,5-triazine;2-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;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(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc2F)OC1(C)C.Fc1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1Br.

What is the InChIKey of 2-(3-bromo-4-fluorophenyl)-4,6-diphenyl-1,3,5-triazine;2-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The InChIKey is ANMLZOCHVTZJMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25BFN3O2.C21H13BrFN3.C12H24B2O4/c1-26(2)27(3,4)34-28(33-26)21-17-20(15-16-22(21)29)25-31-23(18-11-7-5-8-12-18)30-24(32-25)19-13-9-6-10-14-19;22-17-13-16(11-12-18(17)23)21-25-19(14-7-3-1-4-8-14)24-20(26-21)15-9-5-2-6-10-15;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h5-17H,1-4H3;1-13H;1-8H3.

What are the key properties of 2-(3-bromo-4-fluorophenyl)-4,6-diphenyl-1,3,5-triazine;2-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

2-(3-bromo-4-fluorophenyl)-4,6-diphenyl-1,3,5-triazine;2-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;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 1113.53 g/mol, XLogP of 13.33, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-bromo-4-fluorophenyl)-4,6-diphenyl-1,3,5-triazine;2-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;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 157171279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).