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

C54H36BCl5N6O2 — CID 161053380

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

2,4-bis(3-chlorophenyl)-6-(3-phenylphenyl)-1,3,5-triazine;2-chloro-4,6-bis(3-chlorophenyl)-1,3,5-triazine;(3-phenylphenyl)boronic acid (PubChem CID 161053380) has the molecular formula C54H36BCl5N6O2 and a molecular weight of 989.00 g/mol. Its IUPAC name is 2,4-bis(3-chlorophenyl)-6-(3-phenylphenyl)-1,3,5-triazine;2-chloro-4,6-bis(3-chlorophenyl)-1,3,5-triazine;(3-phenylphenyl)boronic acid.

Molecular Properties

• Compound Name: 2,4-bis(3-chlorophenyl)-6-(3-phenylphenyl)-1,3,5-triazine;2-chloro-4,6-bis(3-chlorophenyl)-1,3,5-triazine;(3-phenylphenyl)boronic acid
• PubChem CID: 161053380
• Molecular Formula: C54H36BCl5N6O2
• Molecular Weight: 989.00 g/mol
• Exact Mass: 986.14
• IUPAC Name: 2,4-bis(3-chlorophenyl)-6-(3-phenylphenyl)-1,3,5-triazine;2-chloro-4,6-bis(3-chlorophenyl)-1,3,5-triazine;(3-phenylphenyl)boronic acid
• SMILES: Clc1cccc(-c2nc(-c3cccc(Cl)c3)nc(-c3cccc(-c4ccccc4)c3)n2)c1.Clc1cccc(-c2nc(Cl)nc(-c3cccc(Cl)c3)n2)c1.OB(O)c1cccc(-c2ccccc2)c1
• InChI: InChI=1S/C27H17Cl2N3.C15H8Cl3N3.C12H11BO2/c28-23-13-5-11-21(16-23)26-30-25(31-27(32-26)22-12-6-14-24(29)17-22)20-10-4-9-19(15-20)18-7-2-1-3-8-18;16-11-5-1-3-9(7-11)13-19-14(21-15(18)20-13)10-4-2-6-12(17)8-10;14-13(15)12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-17H;1-8H;1-9,14-15H
• InChIKey: UCKWNSJTFXESOF-UHFFFAOYSA-N
• XLogP: 14.05
• TPSA: 117.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	989.00
LogP ≤ 5	14.05
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 2,4-bis(3-chlorophenyl)-6-(3-phenylphenyl)-1,3,5-triazine;2-chloro-4,6-bis(3-chlorophenyl)-1,3,5-triazine;(3-phenylphenyl)boronic acid?

The IUPAC name of 2,4-bis(3-chlorophenyl)-6-(3-phenylphenyl)-1,3,5-triazine;2-chloro-4,6-bis(3-chlorophenyl)-1,3,5-triazine;(3-phenylphenyl)boronic acid (CID 161053380) is 2,4-bis(3-chlorophenyl)-6-(3-phenylphenyl)-1,3,5-triazine;2-chloro-4,6-bis(3-chlorophenyl)-1,3,5-triazine;(3-phenylphenyl)boronic acid.

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

The canonical SMILES for 2,4-bis(3-chlorophenyl)-6-(3-phenylphenyl)-1,3,5-triazine;2-chloro-4,6-bis(3-chlorophenyl)-1,3,5-triazine;(3-phenylphenyl)boronic acid is Clc1cccc(-c2nc(-c3cccc(Cl)c3)nc(-c3cccc(-c4ccccc4)c3)n2)c1.Clc1cccc(-c2nc(Cl)nc(-c3cccc(Cl)c3)n2)c1.OB(O)c1cccc(-c2ccccc2)c1.

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

The InChIKey is UCKWNSJTFXESOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17Cl2N3.C15H8Cl3N3.C12H11BO2/c28-23-13-5-11-21(16-23)26-30-25(31-27(32-26)22-12-6-14-24(29)17-22)20-10-4-9-19(15-20)18-7-2-1-3-8-18;16-11-5-1-3-9(7-11)13-19-14(21-15(18)20-13)10-4-2-6-12(17)8-10;14-13(15)12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-17H;1-8H;1-9,14-15H.

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

2,4-bis(3-chlorophenyl)-6-(3-phenylphenyl)-1,3,5-triazine;2-chloro-4,6-bis(3-chlorophenyl)-1,3,5-triazine;(3-phenylphenyl)boronic acid has a molecular weight of 989.00 g/mol, XLogP of 14.05, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-bis(3-chlorophenyl)-6-(3-phenylphenyl)-1,3,5-triazine;2-chloro-4,6-bis(3-chlorophenyl)-1,3,5-triazine;(3-phenylphenyl)boronic acid is sourced from PubChem (CID 161053380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).