2,4-bis(3-bromo-5-phenylphenyl)-6-phenyl-1,3,5-triazine;2-phenyl-4-[3-phenyl-5-(3-pyridin-2-ylphenyl)phenyl]-6-[3-phenyl-5-(3-pyridin-3-ylphenyl)phenyl]-1,3,5-triazine;(3-pyridin-3-ylphenyl)boronic acid

C99H68BBr2N9O2 — CID 159496022

About 2,4-bis(3-bromo-5-phenylphenyl)-6-phenyl-1,3,5-triazine;2-phenyl-4-[3-phenyl-5-(3-pyridin-2-ylphenyl)phenyl]-6-[3-phenyl-5-(3-pyridin-3-ylphenyl)phenyl]-1,3,5-triazine;(3-pyridin-3-ylphenyl)boronic acid

2,4-bis(3-bromo-5-phenylphenyl)-6-phenyl-1,3,5-triazine;2-phenyl-4-[3-phenyl-5-(3-pyridin-2-ylphenyl)phenyl]-6-[3-phenyl-5-(3-pyridin-3-ylphenyl)phenyl]-1,3,5-triazine;(3-pyridin-3-ylphenyl)boronic acid (PubChem CID 159496022) has the molecular formula C99H68BBr2N9O2 and a molecular weight of 1586.31 g/mol. Its IUPAC name is 2,4-bis(3-bromo-5-phenylphenyl)-6-phenyl-1,3,5-triazine;2-phenyl-4-[3-phenyl-5-(3-pyridin-2-ylphenyl)phenyl]-6-[3-phenyl-5-(3-pyridin-3-ylphenyl)phenyl]-1,3,5-triazine;(3-pyridin-3-ylphenyl)boronic acid.

Molecular Properties

• Compound Name: 2,4-bis(3-bromo-5-phenylphenyl)-6-phenyl-1,3,5-triazine;2-phenyl-4-[3-phenyl-5-(3-pyridin-2-ylphenyl)phenyl]-6-[3-phenyl-5-(3-pyridin-3-ylphenyl)phenyl]-1,3,5-triazine;(3-pyridin-3-ylphenyl)boronic acid
• PubChem CID: 159496022
• Molecular Formula: C99H68BBr2N9O2
• Molecular Weight: 1586.31 g/mol
• Exact Mass: 1583.40
• IUPAC Name: 2,4-bis(3-bromo-5-phenylphenyl)-6-phenyl-1,3,5-triazine;2-phenyl-4-[3-phenyl-5-(3-pyridin-2-ylphenyl)phenyl]-6-[3-phenyl-5-(3-pyridin-3-ylphenyl)phenyl]-1,3,5-triazine;(3-pyridin-3-ylphenyl)boronic acid
• SMILES: Brc1cc(-c2ccccc2)cc(-c2nc(-c3ccccc3)nc(-c3cc(Br)cc(-c4ccccc4)c3)n2)c1.OB(O)c1cccc(-c2cccnc2)c1.c1ccc(-c2cc(-c3cccc(-c4cccnc4)c3)cc(-c3nc(-c4ccccc4)nc(-c4cc(-c5ccccc5)cc(-c5cccc(-c6ccccn6)c5)c4)n3)c2)cc1
• InChI: InChI=1S/C55H37N5.C33H21Br2N3.C11H10BNO2/c1-4-15-38(16-5-1)46-31-48(42-22-12-21-41(29-42)45-25-14-27-56-37-45)35-50(33-46)54-58-53(40-19-8-3-9-20-40)59-55(60-54)51-34-47(39-17-6-2-7-18-39)32-49(36-51)43-23-13-24-44(30-43)52-26-10-11-28-57-52;34-29-18-25(22-10-4-1-5-11-22)16-27(20-29)32-36-31(24-14-8-3-9-15-24)37-33(38-32)28-17-26(19-30(35)21-28)23-12-6-2-7-13-23;14-12(15)11-5-1-3-9(7-11)10-4-2-6-13-8-10/h1-37H;1-21H;1-8,14-15H
• InChIKey: LYUHUGYCWRAUPH-UHFFFAOYSA-N
• XLogP: 23.82
• TPSA: 156.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1586.31
LogP ≤ 5	23.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(3-bromo-5-phenylphenyl)-6-phenyl-1,3,5-triazine;2-phenyl-4-[3-phenyl-5-(3-pyridin-2-ylphenyl)phenyl]-6-[3-phenyl-5-(3-pyridin-3-ylphenyl)phenyl]-1,3,5-triazine;(3-pyridin-3-ylphenyl)boronic acid?

The IUPAC name of 2,4-bis(3-bromo-5-phenylphenyl)-6-phenyl-1,3,5-triazine;2-phenyl-4-[3-phenyl-5-(3-pyridin-2-ylphenyl)phenyl]-6-[3-phenyl-5-(3-pyridin-3-ylphenyl)phenyl]-1,3,5-triazine;(3-pyridin-3-ylphenyl)boronic acid (CID 159496022) is 2,4-bis(3-bromo-5-phenylphenyl)-6-phenyl-1,3,5-triazine;2-phenyl-4-[3-phenyl-5-(3-pyridin-2-ylphenyl)phenyl]-6-[3-phenyl-5-(3-pyridin-3-ylphenyl)phenyl]-1,3,5-triazine;(3-pyridin-3-ylphenyl)boronic acid.

What is the SMILES notation for 2,4-bis(3-bromo-5-phenylphenyl)-6-phenyl-1,3,5-triazine;2-phenyl-4-[3-phenyl-5-(3-pyridin-2-ylphenyl)phenyl]-6-[3-phenyl-5-(3-pyridin-3-ylphenyl)phenyl]-1,3,5-triazine;(3-pyridin-3-ylphenyl)boronic acid?

The canonical SMILES for 2,4-bis(3-bromo-5-phenylphenyl)-6-phenyl-1,3,5-triazine;2-phenyl-4-[3-phenyl-5-(3-pyridin-2-ylphenyl)phenyl]-6-[3-phenyl-5-(3-pyridin-3-ylphenyl)phenyl]-1,3,5-triazine;(3-pyridin-3-ylphenyl)boronic acid is Brc1cc(-c2ccccc2)cc(-c2nc(-c3ccccc3)nc(-c3cc(Br)cc(-c4ccccc4)c3)n2)c1.OB(O)c1cccc(-c2cccnc2)c1.c1ccc(-c2cc(-c3cccc(-c4cccnc4)c3)cc(-c3nc(-c4ccccc4)nc(-c4cc(-c5ccccc5)cc(-c5cccc(-c6ccccn6)c5)c4)n3)c2)cc1.

What is the InChIKey of 2,4-bis(3-bromo-5-phenylphenyl)-6-phenyl-1,3,5-triazine;2-phenyl-4-[3-phenyl-5-(3-pyridin-2-ylphenyl)phenyl]-6-[3-phenyl-5-(3-pyridin-3-ylphenyl)phenyl]-1,3,5-triazine;(3-pyridin-3-ylphenyl)boronic acid?

The InChIKey is LYUHUGYCWRAUPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H37N5.C33H21Br2N3.C11H10BNO2/c1-4-15-38(16-5-1)46-31-48(42-22-12-21-41(29-42)45-25-14-27-56-37-45)35-50(33-46)54-58-53(40-19-8-3-9-20-40)59-55(60-54)51-34-47(39-17-6-2-7-18-39)32-49(36-51)43-23-13-24-44(30-43)52-26-10-11-28-57-52;34-29-18-25(22-10-4-1-5-11-22)16-27(20-29)32-36-31(24-14-8-3-9-15-24)37-33(38-32)28-17-26(19-30(35)21-28)23-12-6-2-7-13-23;14-12(15)11-5-1-3-9(7-11)10-4-2-6-13-8-10/h1-37H;1-21H;1-8,14-15H.

What are the key properties of 2,4-bis(3-bromo-5-phenylphenyl)-6-phenyl-1,3,5-triazine;2-phenyl-4-[3-phenyl-5-(3-pyridin-2-ylphenyl)phenyl]-6-[3-phenyl-5-(3-pyridin-3-ylphenyl)phenyl]-1,3,5-triazine;(3-pyridin-3-ylphenyl)boronic acid?

2,4-bis(3-bromo-5-phenylphenyl)-6-phenyl-1,3,5-triazine;2-phenyl-4-[3-phenyl-5-(3-pyridin-2-ylphenyl)phenyl]-6-[3-phenyl-5-(3-pyridin-3-ylphenyl)phenyl]-1,3,5-triazine;(3-pyridin-3-ylphenyl)boronic acid has a molecular weight of 1586.31 g/mol, XLogP of 23.82, 16 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-bis(3-bromo-5-phenylphenyl)-6-phenyl-1,3,5-triazine;2-phenyl-4-[3-phenyl-5-(3-pyridin-2-ylphenyl)phenyl]-6-[3-phenyl-5-(3-pyridin-3-ylphenyl)phenyl]-1,3,5-triazine;(3-pyridin-3-ylphenyl)boronic acid is sourced from PubChem (CID 159496022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).