(3-bromophenyl)boronic acid;2-(3-bromophenyl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine;2-chloro-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine

C54H38BBr2ClN6O2 — CID 157366748

About (3-bromophenyl)boronic acid;2-(3-bromophenyl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine;2-chloro-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine

(3-bromophenyl)boronic acid;2-(3-bromophenyl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine;2-chloro-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine (PubChem CID 157366748) has the molecular formula C54H38BBr2ClN6O2 and a molecular weight of 1009.01 g/mol. Its IUPAC name is (3-bromophenyl)boronic acid;2-(3-bromophenyl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine;2-chloro-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine.

Molecular Properties

• Compound Name: (3-bromophenyl)boronic acid;2-(3-bromophenyl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine;2-chloro-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
• PubChem CID: 157366748
• Molecular Formula: C54H38BBr2ClN6O2
• Molecular Weight: 1009.01 g/mol
• Exact Mass: 1006.12
• IUPAC Name: (3-bromophenyl)boronic acid;2-(3-bromophenyl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine;2-chloro-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
• SMILES: Brc1cccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4ccccc4)c3)n2)c1.Clc1nc(-c2ccccc2)nc(-c2cccc(-c3ccccc3)c2)n1.OB(O)c1cccc(Br)c1
• InChI: InChI=1S/C27H18BrN3.C21H14ClN3.C6H6BBrO2/c28-24-16-8-15-23(18-24)27-30-25(20-11-5-2-6-12-20)29-26(31-27)22-14-7-13-21(17-22)19-9-3-1-4-10-19;22-21-24-19(16-10-5-2-6-11-16)23-20(25-21)18-13-7-12-17(14-18)15-8-3-1-4-9-15;8-6-3-1-2-5(4-6)7(9)10/h1-18H;1-14H;1-4,9-10H
• InChIKey: BJGVBQHBRVTWBY-UHFFFAOYSA-N
• XLogP: 12.96
• TPSA: 117.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1009.01
LogP ≤ 5	12.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3-bromophenyl)boronic acid;2-(3-bromophenyl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine;2-chloro-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine?

The IUPAC name of (3-bromophenyl)boronic acid;2-(3-bromophenyl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine;2-chloro-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine (CID 157366748) is (3-bromophenyl)boronic acid;2-(3-bromophenyl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine;2-chloro-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine.

What is the SMILES notation for (3-bromophenyl)boronic acid;2-(3-bromophenyl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine;2-chloro-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine?

The canonical SMILES for (3-bromophenyl)boronic acid;2-(3-bromophenyl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine;2-chloro-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine is Brc1cccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4ccccc4)c3)n2)c1.Clc1nc(-c2ccccc2)nc(-c2cccc(-c3ccccc3)c2)n1.OB(O)c1cccc(Br)c1.

What is the InChIKey of (3-bromophenyl)boronic acid;2-(3-bromophenyl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine;2-chloro-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine?

The InChIKey is BJGVBQHBRVTWBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18BrN3.C21H14ClN3.C6H6BBrO2/c28-24-16-8-15-23(18-24)27-30-25(20-11-5-2-6-12-20)29-26(31-27)22-14-7-13-21(17-22)19-9-3-1-4-10-19;22-21-24-19(16-10-5-2-6-11-16)23-20(25-21)18-13-7-12-17(14-18)15-8-3-1-4-9-15;8-6-3-1-2-5(4-6)7(9)10/h1-18H;1-14H;1-4,9-10H.

What are the key properties of (3-bromophenyl)boronic acid;2-(3-bromophenyl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine;2-chloro-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine?

(3-bromophenyl)boronic acid;2-(3-bromophenyl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine;2-chloro-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine has a molecular weight of 1009.01 g/mol, XLogP of 12.96, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3-bromophenyl)boronic acid;2-(3-bromophenyl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine;2-chloro-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 157366748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).