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

C54H38BCl3N6O2 — CID 158875121

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

2-chloro-4-(2-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine;2,4-dichloro-6-(4-phenylphenyl)-1,3,5-triazine;(2-phenylphenyl)boronic acid (PubChem CID 158875121) has the molecular formula C54H38BCl3N6O2 and a molecular weight of 920.11 g/mol. Its IUPAC name is 2-chloro-4-(2-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine;2,4-dichloro-6-(4-phenylphenyl)-1,3,5-triazine;(2-phenylphenyl)boronic acid.

Molecular Properties

• Compound Name: 2-chloro-4-(2-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine;2,4-dichloro-6-(4-phenylphenyl)-1,3,5-triazine;(2-phenylphenyl)boronic acid
• PubChem CID: 158875121
• Molecular Formula: C54H38BCl3N6O2
• Molecular Weight: 920.11 g/mol
• Exact Mass: 918.22
• IUPAC Name: 2-chloro-4-(2-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine;2,4-dichloro-6-(4-phenylphenyl)-1,3,5-triazine;(2-phenylphenyl)boronic acid
• SMILES: Clc1nc(-c2ccc(-c3ccccc3)cc2)nc(-c2ccccc2-c2ccccc2)n1.Clc1nc(Cl)nc(-c2ccc(-c3ccccc3)cc2)n1.OB(O)c1ccccc1-c1ccccc1
• InChI: InChI=1S/C27H18ClN3.C15H9Cl2N3.C12H11BO2/c28-27-30-25(22-17-15-20(16-18-22)19-9-3-1-4-10-19)29-26(31-27)24-14-8-7-13-23(24)21-11-5-2-6-12-21;16-14-18-13(19-15(17)20-14)12-8-6-11(7-9-12)10-4-2-1-3-5-10;14-13(15)12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-18H;1-9H;1-9,14-15H
• InChIKey: JCIMNLBKKAJHLC-UHFFFAOYSA-N
• XLogP: 12.74
• 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	920.11
LogP ≤ 5	12.74
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-chloro-4-(2-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine;2,4-dichloro-6-(4-phenylphenyl)-1,3,5-triazine;(2-phenylphenyl)boronic acid?

The IUPAC name of 2-chloro-4-(2-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine;2,4-dichloro-6-(4-phenylphenyl)-1,3,5-triazine;(2-phenylphenyl)boronic acid (CID 158875121) is 2-chloro-4-(2-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine;2,4-dichloro-6-(4-phenylphenyl)-1,3,5-triazine;(2-phenylphenyl)boronic acid.

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

The canonical SMILES for 2-chloro-4-(2-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine;2,4-dichloro-6-(4-phenylphenyl)-1,3,5-triazine;(2-phenylphenyl)boronic acid is Clc1nc(-c2ccc(-c3ccccc3)cc2)nc(-c2ccccc2-c2ccccc2)n1.Clc1nc(Cl)nc(-c2ccc(-c3ccccc3)cc2)n1.OB(O)c1ccccc1-c1ccccc1.

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

The InChIKey is JCIMNLBKKAJHLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18ClN3.C15H9Cl2N3.C12H11BO2/c28-27-30-25(22-17-15-20(16-18-22)19-9-3-1-4-10-19)29-26(31-27)24-14-8-7-13-23(24)21-11-5-2-6-12-21;16-14-18-13(19-15(17)20-14)12-8-6-11(7-9-12)10-4-2-1-3-5-10;14-13(15)12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-18H;1-9H;1-9,14-15H.

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

2-chloro-4-(2-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine;2,4-dichloro-6-(4-phenylphenyl)-1,3,5-triazine;(2-phenylphenyl)boronic acid has a molecular weight of 920.11 g/mol, XLogP of 12.74, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-(2-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine;2,4-dichloro-6-(4-phenylphenyl)-1,3,5-triazine;(2-phenylphenyl)boronic acid is sourced from PubChem (CID 158875121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).