2-(3-bromophenyl)-4,6-bis(3-chlorophenyl)-1,3,5-triazine;2-(3-bromophenyl)-4,6-dichloro-1,3,5-triazine;(3-chlorophenyl)boronic acid

C36H22BBr2Cl5N6O2 — CID 157091548

About 2-(3-bromophenyl)-4,6-bis(3-chlorophenyl)-1,3,5-triazine;2-(3-bromophenyl)-4,6-dichloro-1,3,5-triazine;(3-chlorophenyl)boronic acid

2-(3-bromophenyl)-4,6-bis(3-chlorophenyl)-1,3,5-triazine;2-(3-bromophenyl)-4,6-dichloro-1,3,5-triazine;(3-chlorophenyl)boronic acid (PubChem CID 157091548) has the molecular formula C36H22BBr2Cl5N6O2 and a molecular weight of 918.50 g/mol. Its IUPAC name is 2-(3-bromophenyl)-4,6-bis(3-chlorophenyl)-1,3,5-triazine;2-(3-bromophenyl)-4,6-dichloro-1,3,5-triazine;(3-chlorophenyl)boronic acid.

Molecular Properties

• Compound Name: 2-(3-bromophenyl)-4,6-bis(3-chlorophenyl)-1,3,5-triazine;2-(3-bromophenyl)-4,6-dichloro-1,3,5-triazine;(3-chlorophenyl)boronic acid
• PubChem CID: 157091548
• Molecular Formula: C36H22BBr2Cl5N6O2
• Molecular Weight: 918.50 g/mol
• Exact Mass: 913.87
• IUPAC Name: 2-(3-bromophenyl)-4,6-bis(3-chlorophenyl)-1,3,5-triazine;2-(3-bromophenyl)-4,6-dichloro-1,3,5-triazine;(3-chlorophenyl)boronic acid
• SMILES: Clc1cccc(-c2nc(-c3cccc(Cl)c3)nc(-c3cccc(Br)c3)n2)c1.Clc1nc(Cl)nc(-c2cccc(Br)c2)n1.OB(O)c1cccc(Cl)c1
• InChI: InChI=1S/C21H12BrCl2N3.C9H4BrCl2N3.C6H6BClO2/c22-16-7-1-4-13(10-16)19-25-20(14-5-2-8-17(23)11-14)27-21(26-19)15-6-3-9-18(24)12-15;10-6-3-1-2-5(4-6)7-13-8(11)15-9(12)14-7;8-6-3-1-2-5(4-6)7(9)10/h1-12H;1-4H;1-4,9-10H
• InChIKey: AESLQIRUTPGSRU-UHFFFAOYSA-N
• XLogP: 10.57
• TPSA: 117.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	918.50
LogP ≤ 5	10.57
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 2-(3-bromophenyl)-4,6-bis(3-chlorophenyl)-1,3,5-triazine;2-(3-bromophenyl)-4,6-dichloro-1,3,5-triazine;(3-chlorophenyl)boronic acid?

The IUPAC name of 2-(3-bromophenyl)-4,6-bis(3-chlorophenyl)-1,3,5-triazine;2-(3-bromophenyl)-4,6-dichloro-1,3,5-triazine;(3-chlorophenyl)boronic acid (CID 157091548) is 2-(3-bromophenyl)-4,6-bis(3-chlorophenyl)-1,3,5-triazine;2-(3-bromophenyl)-4,6-dichloro-1,3,5-triazine;(3-chlorophenyl)boronic acid.

What is the SMILES notation for 2-(3-bromophenyl)-4,6-bis(3-chlorophenyl)-1,3,5-triazine;2-(3-bromophenyl)-4,6-dichloro-1,3,5-triazine;(3-chlorophenyl)boronic acid?

The canonical SMILES for 2-(3-bromophenyl)-4,6-bis(3-chlorophenyl)-1,3,5-triazine;2-(3-bromophenyl)-4,6-dichloro-1,3,5-triazine;(3-chlorophenyl)boronic acid is Clc1cccc(-c2nc(-c3cccc(Cl)c3)nc(-c3cccc(Br)c3)n2)c1.Clc1nc(Cl)nc(-c2cccc(Br)c2)n1.OB(O)c1cccc(Cl)c1.

What is the InChIKey of 2-(3-bromophenyl)-4,6-bis(3-chlorophenyl)-1,3,5-triazine;2-(3-bromophenyl)-4,6-dichloro-1,3,5-triazine;(3-chlorophenyl)boronic acid?

The InChIKey is AESLQIRUTPGSRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12BrCl2N3.C9H4BrCl2N3.C6H6BClO2/c22-16-7-1-4-13(10-16)19-25-20(14-5-2-8-17(23)11-14)27-21(26-19)15-6-3-9-18(24)12-15;10-6-3-1-2-5(4-6)7-13-8(11)15-9(12)14-7;8-6-3-1-2-5(4-6)7(9)10/h1-12H;1-4H;1-4,9-10H.

What are the key properties of 2-(3-bromophenyl)-4,6-bis(3-chlorophenyl)-1,3,5-triazine;2-(3-bromophenyl)-4,6-dichloro-1,3,5-triazine;(3-chlorophenyl)boronic acid?

2-(3-bromophenyl)-4,6-bis(3-chlorophenyl)-1,3,5-triazine;2-(3-bromophenyl)-4,6-dichloro-1,3,5-triazine;(3-chlorophenyl)boronic acid has a molecular weight of 918.50 g/mol, XLogP of 10.57, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-bromophenyl)-4,6-bis(3-chlorophenyl)-1,3,5-triazine;2-(3-bromophenyl)-4,6-dichloro-1,3,5-triazine;(3-chlorophenyl)boronic acid is sourced from PubChem (CID 157091548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).