(3-bromo-5-chlorophenyl)boronic acid;2-(3-bromo-5-chlorophenyl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;2-(3-chloro-5-naphthalen-1-ylphenyl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;2-chloro-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;naphthalen-1-ylboronic acid

C101H69B2Br2Cl4N9O4 — CID 157251814

About (3-bromo-5-chlorophenyl)boronic acid;2-(3-bromo-5-chlorophenyl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;2-(3-chloro-5-naphthalen-1-ylphenyl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;2-chloro-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;naphthalen-1-ylboronic acid

(3-bromo-5-chlorophenyl)boronic acid;2-(3-bromo-5-chlorophenyl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;2-(3-chloro-5-naphthalen-1-ylphenyl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;2-chloro-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;naphthalen-1-ylboronic acid (PubChem CID 157251814) has the molecular formula C101H69B2Br2Cl4N9O4 and a molecular weight of 1795.97 g/mol. Its IUPAC name is (3-bromo-5-chlorophenyl)boronic acid;2-(3-bromo-5-chlorophenyl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;2-(3-chloro-5-naphthalen-1-ylphenyl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;2-chloro-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;naphthalen-1-ylboronic acid.

Molecular Properties

• Compound Name: (3-bromo-5-chlorophenyl)boronic acid;2-(3-bromo-5-chlorophenyl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;2-(3-chloro-5-naphthalen-1-ylphenyl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;2-chloro-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;naphthalen-1-ylboronic acid
• PubChem CID: 157251814
• Molecular Formula: C101H69B2Br2Cl4N9O4
• Molecular Weight: 1795.97 g/mol
• Exact Mass: 1791.28
• IUPAC Name: (3-bromo-5-chlorophenyl)boronic acid;2-(3-bromo-5-chlorophenyl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;2-(3-chloro-5-naphthalen-1-ylphenyl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;2-chloro-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;naphthalen-1-ylboronic acid
• SMILES: Clc1cc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccccc4)cc3)n2)cc(-c2cccc3ccccc23)c1.Clc1cc(Br)cc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccccc4)cc3)n2)c1.Clc1nc(-c2ccccc2)nc(-c2ccc(-c3ccccc3)cc2)n1.OB(O)c1cc(Cl)cc(Br)c1.OB(O)c1cccc2ccccc12
• InChI: InChI=1S/C37H24ClN3.C27H17BrClN3.C21H14ClN3.C10H9BO2.C6H5BBrClO2/c38-32-23-30(34-17-9-15-27-12-7-8-16-33(27)34)22-31(24-32)37-40-35(28-13-5-2-6-14-28)39-36(41-37)29-20-18-26(19-21-29)25-10-3-1-4-11-25;28-23-15-22(16-24(29)17-23)27-31-25(20-9-5-2-6-10-20)30-26(32-27)21-13-11-19(12-14-21)18-7-3-1-4-8-18;22-21-24-19(17-9-5-2-6-10-17)23-20(25-21)18-13-11-16(12-14-18)15-7-3-1-4-8-15;12-11(13)10-7-3-5-8-4-1-2-6-9(8)10;8-5-1-4(7(10)11)2-6(9)3-5/h1-24H;1-17H;1-14H;1-7,12-13H;1-3,10-11H
• InChIKey: AWKWEXJHFJIKQZ-UHFFFAOYSA-N
• XLogP: 24.80
• TPSA: 196.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1795.97
LogP ≤ 5	24.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3-bromo-5-chlorophenyl)boronic acid;2-(3-bromo-5-chlorophenyl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;2-(3-chloro-5-naphthalen-1-ylphenyl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;2-chloro-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;naphthalen-1-ylboronic acid (CID 157251814) is (3-bromo-5-chlorophenyl)boronic acid;2-(3-bromo-5-chlorophenyl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;2-(3-chloro-5-naphthalen-1-ylphenyl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;2-chloro-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;naphthalen-1-ylboronic acid.

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

The canonical SMILES for (3-bromo-5-chlorophenyl)boronic acid;2-(3-bromo-5-chlorophenyl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;2-(3-chloro-5-naphthalen-1-ylphenyl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;2-chloro-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;naphthalen-1-ylboronic acid is Clc1cc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccccc4)cc3)n2)cc(-c2cccc3ccccc23)c1.Clc1cc(Br)cc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccccc4)cc3)n2)c1.Clc1nc(-c2ccccc2)nc(-c2ccc(-c3ccccc3)cc2)n1.OB(O)c1cc(Cl)cc(Br)c1.OB(O)c1cccc2ccccc12.

What is the InChIKey of (3-bromo-5-chlorophenyl)boronic acid;2-(3-bromo-5-chlorophenyl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;2-(3-chloro-5-naphthalen-1-ylphenyl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;2-chloro-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;naphthalen-1-ylboronic acid?

The InChIKey is AWKWEXJHFJIKQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H24ClN3.C27H17BrClN3.C21H14ClN3.C10H9BO2.C6H5BBrClO2/c38-32-23-30(34-17-9-15-27-12-7-8-16-33(27)34)22-31(24-32)37-40-35(28-13-5-2-6-14-28)39-36(41-37)29-20-18-26(19-21-29)25-10-3-1-4-11-25;28-23-15-22(16-24(29)17-23)27-31-25(20-9-5-2-6-10-20)30-26(32-27)21-13-11-19(12-14-21)18-7-3-1-4-8-18;22-21-24-19(17-9-5-2-6-10-17)23-20(25-21)18-13-11-16(12-14-18)15-7-3-1-4-8-15;12-11(13)10-7-3-5-8-4-1-2-6-9(8)10;8-5-1-4(7(10)11)2-6(9)3-5/h1-24H;1-17H;1-14H;1-7,12-13H;1-3,10-11H.

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

(3-bromo-5-chlorophenyl)boronic acid;2-(3-bromo-5-chlorophenyl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;2-(3-chloro-5-naphthalen-1-ylphenyl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;2-chloro-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;naphthalen-1-ylboronic acid has a molecular weight of 1795.97 g/mol, XLogP of 24.80, 14 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3-bromo-5-chlorophenyl)boronic acid;2-(3-bromo-5-chlorophenyl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;2-(3-chloro-5-naphthalen-1-ylphenyl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;2-chloro-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;naphthalen-1-ylboronic acid is sourced from PubChem (CID 157251814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).