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

C42H30BCl3N6O2 — CID 159203578

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

2-chloro-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine;2,4-dichloro-6-(3-phenylphenyl)-1,3,5-triazine;phenylboronic acid (PubChem CID 159203578) has the molecular formula C42H30BCl3N6O2 and a molecular weight of 767.91 g/mol. Its IUPAC name is 2-chloro-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine;2,4-dichloro-6-(3-phenylphenyl)-1,3,5-triazine;phenylboronic acid.

Molecular Properties

• Compound Name: 2-chloro-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine;2,4-dichloro-6-(3-phenylphenyl)-1,3,5-triazine;phenylboronic acid
• PubChem CID: 159203578
• Molecular Formula: C42H30BCl3N6O2
• Molecular Weight: 767.91 g/mol
• Exact Mass: 766.16
• IUPAC Name: 2-chloro-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine;2,4-dichloro-6-(3-phenylphenyl)-1,3,5-triazine;phenylboronic acid
• SMILES: Clc1nc(-c2ccccc2)nc(-c2cccc(-c3ccccc3)c2)n1.Clc1nc(Cl)nc(-c2cccc(-c3ccccc3)c2)n1.OB(O)c1ccccc1
• InChI: InChI=1S/C21H14ClN3.C15H9Cl2N3.C6H7BO2/c22-21-24-19(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;16-14-18-13(19-15(17)20-14)12-8-4-7-11(9-12)10-5-2-1-3-6-10;8-7(9)6-4-2-1-3-5-6/h1-14H;1-9H;1-5,8-9H
• InChIKey: KPPCFBPLQCVHQD-UHFFFAOYSA-N
• XLogP: 9.40
• TPSA: 117.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.91
LogP ≤ 5	9.40
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-phenyl-6-(3-phenylphenyl)-1,3,5-triazine;2,4-dichloro-6-(3-phenylphenyl)-1,3,5-triazine;phenylboronic acid?

The IUPAC name of 2-chloro-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine;2,4-dichloro-6-(3-phenylphenyl)-1,3,5-triazine;phenylboronic acid (CID 159203578) is 2-chloro-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine;2,4-dichloro-6-(3-phenylphenyl)-1,3,5-triazine;phenylboronic acid.

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

The canonical SMILES for 2-chloro-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine;2,4-dichloro-6-(3-phenylphenyl)-1,3,5-triazine;phenylboronic acid is Clc1nc(-c2ccccc2)nc(-c2cccc(-c3ccccc3)c2)n1.Clc1nc(Cl)nc(-c2cccc(-c3ccccc3)c2)n1.OB(O)c1ccccc1.

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

The InChIKey is KPPCFBPLQCVHQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClN3.C15H9Cl2N3.C6H7BO2/c22-21-24-19(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;16-14-18-13(19-15(17)20-14)12-8-4-7-11(9-12)10-5-2-1-3-6-10;8-7(9)6-4-2-1-3-5-6/h1-14H;1-9H;1-5,8-9H.

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

2-chloro-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine;2,4-dichloro-6-(3-phenylphenyl)-1,3,5-triazine;phenylboronic acid has a molecular weight of 767.91 g/mol, XLogP of 9.40, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine;2,4-dichloro-6-(3-phenylphenyl)-1,3,5-triazine;phenylboronic acid is sourced from PubChem (CID 159203578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).