2-(4-bromophenyl)-4,6-diphenyl-1,3,5-triazine;(4-ethenylphenyl)boronic acid;2-[4-(4-ethenylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;methane;oxolane

C64H60BBrN6O3 — CID 159798624

About 2-(4-bromophenyl)-4,6-diphenyl-1,3,5-triazine;(4-ethenylphenyl)boronic acid;2-[4-(4-ethenylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;methane;oxolane

2-(4-bromophenyl)-4,6-diphenyl-1,3,5-triazine;(4-ethenylphenyl)boronic acid;2-[4-(4-ethenylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;methane;oxolane (PubChem CID 159798624) has the molecular formula C64H60BBrN6O3 and a molecular weight of 1051.94 g/mol. Its IUPAC name is 2-(4-bromophenyl)-4,6-diphenyl-1,3,5-triazine;(4-ethenylphenyl)boronic acid;2-[4-(4-ethenylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;methane;oxolane.

Molecular Properties

• Compound Name: 2-(4-bromophenyl)-4,6-diphenyl-1,3,5-triazine;(4-ethenylphenyl)boronic acid;2-[4-(4-ethenylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;methane;oxolane
• PubChem CID: 159798624
• Molecular Formula: C64H60BBrN6O3
• Molecular Weight: 1051.94 g/mol
• Exact Mass: 1050.40
• IUPAC Name: 2-(4-bromophenyl)-4,6-diphenyl-1,3,5-triazine;(4-ethenylphenyl)boronic acid;2-[4-(4-ethenylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;methane;oxolane
• SMILES: Brc1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1.C.C.C1CCOC1.C=Cc1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2)cc1.C=Cc1ccc(B(O)O)cc1
• InChI: InChI=1S/C29H21N3.C21H14BrN3.C8H9BO2.C4H8O.2CH4/c1-2-21-13-15-22(16-14-21)23-17-19-26(20-18-23)29-31-27(24-9-5-3-6-10-24)30-28(32-29)25-11-7-4-8-12-25;22-18-13-11-17(12-14-18)21-24-19(15-7-3-1-4-8-15)23-20(25-21)16-9-5-2-6-10-16;1-2-7-3-5-8(6-4-7)9(10)11;1-2-4-5-3-1;;/h2-20H,1H2;1-14H;2-6,10-11H,1H2;1-4H2;2*1H4
• InChIKey: NJMMRPTYNXIXEW-UHFFFAOYSA-N
• XLogP: 14.90
• TPSA: 127.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1051.94
LogP ≤ 5	14.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-4,6-diphenyl-1,3,5-triazine;(4-ethenylphenyl)boronic acid;2-[4-(4-ethenylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;methane;oxolane?

The IUPAC name of 2-(4-bromophenyl)-4,6-diphenyl-1,3,5-triazine;(4-ethenylphenyl)boronic acid;2-[4-(4-ethenylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;methane;oxolane (CID 159798624) is 2-(4-bromophenyl)-4,6-diphenyl-1,3,5-triazine;(4-ethenylphenyl)boronic acid;2-[4-(4-ethenylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;methane;oxolane.

What is the SMILES notation for 2-(4-bromophenyl)-4,6-diphenyl-1,3,5-triazine;(4-ethenylphenyl)boronic acid;2-[4-(4-ethenylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;methane;oxolane?

The canonical SMILES for 2-(4-bromophenyl)-4,6-diphenyl-1,3,5-triazine;(4-ethenylphenyl)boronic acid;2-[4-(4-ethenylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;methane;oxolane is Brc1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1.C.C.C1CCOC1.C=Cc1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2)cc1.C=Cc1ccc(B(O)O)cc1.

What is the InChIKey of 2-(4-bromophenyl)-4,6-diphenyl-1,3,5-triazine;(4-ethenylphenyl)boronic acid;2-[4-(4-ethenylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;methane;oxolane?

The InChIKey is NJMMRPTYNXIXEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21N3.C21H14BrN3.C8H9BO2.C4H8O.2CH4/c1-2-21-13-15-22(16-14-21)23-17-19-26(20-18-23)29-31-27(24-9-5-3-6-10-24)30-28(32-29)25-11-7-4-8-12-25;22-18-13-11-17(12-14-18)21-24-19(15-7-3-1-4-8-15)23-20(25-21)16-9-5-2-6-10-16;1-2-7-3-5-8(6-4-7)9(10)11;1-2-4-5-3-1;;/h2-20H,1H2;1-14H;2-6,10-11H,1H2;1-4H2;2*1H4.

What are the key properties of 2-(4-bromophenyl)-4,6-diphenyl-1,3,5-triazine;(4-ethenylphenyl)boronic acid;2-[4-(4-ethenylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;methane;oxolane?

2-(4-bromophenyl)-4,6-diphenyl-1,3,5-triazine;(4-ethenylphenyl)boronic acid;2-[4-(4-ethenylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;methane;oxolane has a molecular weight of 1051.94 g/mol, XLogP of 14.90, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-bromophenyl)-4,6-diphenyl-1,3,5-triazine;(4-ethenylphenyl)boronic acid;2-[4-(4-ethenylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;methane;oxolane is sourced from PubChem (CID 159798624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).