2-(3-bromo-5-chlorophenyl)-4,6-diphenyl-1,3,5-triazine;2-(3-chloro-5-pyridin-3-ylphenyl)-4,6-diphenyl-1,3,5-triazine;pyridin-3-ylboronic acid

C52H36BBrCl2N8O2 — CID 157054941

IUPAC2-(3-bromo-5-chlorophenyl)-4,6-diphenyl-1,3,5-triazine;2-(3-chloro-5-pyridin-3-ylphenyl)-4,6-diphenyl-1,3,5-triazine;pyridin-3-ylboronic acid
SMILESClc1cc(-c2cccnc2)cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1.Clc1cc(Br)cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1.OB(O)c1cccnc1
InChIInChI=1S/C26H17ClN4.C21H13BrClN3.C5H6BNO2/c27-23-15-21(20-12-7-13-28-17-20)14-22(16-23)26-30-24(18-8-3-1-4-9-18)29-25(31-26)19-10-5-2-6-11-19;22-17-11-16(12-18(23)13-17)21-25-19(14-7-3-1-4-8-14)24-20(26-21)15-9-5-2-6-10-15;8-6(9)5-2-1-3-7-4-5/h1-17H;1-13H;1-4,8-9H
InChIKeyAAQHLFOIDUFJAK-UHFFFAOYSA-N
MW966.54 g/mol
LogP11.64
Rot. Bonds8

About 2-(3-bromo-5-chlorophenyl)-4,6-diphenyl-1,3,5-triazine;2-(3-chloro-5-pyridin-3-ylphenyl)-4,6-diphenyl-1,3,5-triazine;pyridin-3-ylboronic acid

2-(3-bromo-5-chlorophenyl)-4,6-diphenyl-1,3,5-triazine;2-(3-chloro-5-pyridin-3-ylphenyl)-4,6-diphenyl-1,3,5-triazine;pyridin-3-ylboronic acid (PubChem CID 157054941) has the molecular formula C52H36BBrCl2N8O2 and a molecular weight of 966.54 g/mol. Its IUPAC name is 2-(3-bromo-5-chlorophenyl)-4,6-diphenyl-1,3,5-triazine;2-(3-chloro-5-pyridin-3-ylphenyl)-4,6-diphenyl-1,3,5-triazine;pyridin-3-ylboronic acid.

Molecular Properties

Compound Name2-(3-bromo-5-chlorophenyl)-4,6-diphenyl-1,3,5-triazine;2-(3-chloro-5-pyridin-3-ylphenyl)-4,6-diphenyl-1,3,5-triazine;pyridin-3-ylboronic acid
PubChem CID157054941
Molecular FormulaC52H36BBrCl2N8O2
Molecular Weight966.54 g/mol
Exact Mass964.16
IUPAC Name2-(3-bromo-5-chlorophenyl)-4,6-diphenyl-1,3,5-triazine;2-(3-chloro-5-pyridin-3-ylphenyl)-4,6-diphenyl-1,3,5-triazine;pyridin-3-ylboronic acid
SMILESClc1cc(-c2cccnc2)cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1.Clc1cc(Br)cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1.OB(O)c1cccnc1
InChIInChI=1S/C26H17ClN4.C21H13BrClN3.C5H6BNO2/c27-23-15-21(20-12-7-13-28-17-20)14-22(16-23)26-30-24(18-8-3-1-4-9-18)29-25(31-26)19-10-5-2-6-11-19;22-17-11-16(12-18(23)13-17)21-25-19(14-7-3-1-4-8-14)24-20(26-21)15-9-5-2-6-10-15;8-6(9)5-2-1-3-7-4-5/h1-17H;1-13H;1-4,8-9H
InChIKeyAAQHLFOIDUFJAK-UHFFFAOYSA-N
XLogP11.64
TPSA143.58 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500966.54
LogP ≤ 511.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-(3-bromo-5-chlorophenyl)-4,6-diphenyl-1,3,5-triazine;2-(3-chloro-5-pyridin-3-ylphenyl)-4,6-diphenyl-1,3,5-triazine;pyridin-3-ylboronic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-5-chlorophenyl)-4,6-diphenyl-1,3,5-triazine;2-(3-chloro-5-pyridin-3-ylphenyl)-4,6-diphenyl-1,3,5-triazine;pyridin-3-ylboronic acid?
The IUPAC name of 2-(3-bromo-5-chlorophenyl)-4,6-diphenyl-1,3,5-triazine;2-(3-chloro-5-pyridin-3-ylphenyl)-4,6-diphenyl-1,3,5-triazine;pyridin-3-ylboronic acid (CID 157054941) is 2-(3-bromo-5-chlorophenyl)-4,6-diphenyl-1,3,5-triazine;2-(3-chloro-5-pyridin-3-ylphenyl)-4,6-diphenyl-1,3,5-triazine;pyridin-3-ylboronic acid.
What is the SMILES notation for 2-(3-bromo-5-chlorophenyl)-4,6-diphenyl-1,3,5-triazine;2-(3-chloro-5-pyridin-3-ylphenyl)-4,6-diphenyl-1,3,5-triazine;pyridin-3-ylboronic acid?
The canonical SMILES for 2-(3-bromo-5-chlorophenyl)-4,6-diphenyl-1,3,5-triazine;2-(3-chloro-5-pyridin-3-ylphenyl)-4,6-diphenyl-1,3,5-triazine;pyridin-3-ylboronic acid is Clc1cc(-c2cccnc2)cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1.Clc1cc(Br)cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1.OB(O)c1cccnc1.
What is the InChIKey of 2-(3-bromo-5-chlorophenyl)-4,6-diphenyl-1,3,5-triazine;2-(3-chloro-5-pyridin-3-ylphenyl)-4,6-diphenyl-1,3,5-triazine;pyridin-3-ylboronic acid?
The InChIKey is AAQHLFOIDUFJAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17ClN4.C21H13BrClN3.C5H6BNO2/c27-23-15-21(20-12-7-13-28-17-20)14-22(16-23)26-30-24(18-8-3-1-4-9-18)29-25(31-26)19-10-5-2-6-11-19;22-17-11-16(12-18(23)13-17)21-25-19(14-7-3-1-4-8-14)24-20(26-21)15-9-5-2-6-10-15;8-6(9)5-2-1-3-7-4-5/h1-17H;1-13H;1-4,8-9H.
What are the key properties of 2-(3-bromo-5-chlorophenyl)-4,6-diphenyl-1,3,5-triazine;2-(3-chloro-5-pyridin-3-ylphenyl)-4,6-diphenyl-1,3,5-triazine;pyridin-3-ylboronic acid?
2-(3-bromo-5-chlorophenyl)-4,6-diphenyl-1,3,5-triazine;2-(3-chloro-5-pyridin-3-ylphenyl)-4,6-diphenyl-1,3,5-triazine;pyridin-3-ylboronic acid has a molecular weight of 966.54 g/mol, XLogP of 11.64, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-5-chlorophenyl)-4,6-diphenyl-1,3,5-triazine;2-(3-chloro-5-pyridin-3-ylphenyl)-4,6-diphenyl-1,3,5-triazine;pyridin-3-ylboronic acid is sourced from PubChem (CID 157054941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).