2-(3-bromo-5-chlorophenyl)-4,6-diphenyl-1,3,5-triazine;2-[3-chloro-5-(4-pyridin-2-ylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;(4-pyridin-2-ylphenyl)boronic acid

C64H44BBrCl2N8O2 — CID 159454222

IUPAC2-(3-bromo-5-chlorophenyl)-4,6-diphenyl-1,3,5-triazine;2-[3-chloro-5-(4-pyridin-2-ylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;(4-pyridin-2-ylphenyl)boronic acid
SMILESClc1cc(-c2ccc(-c3ccccn3)cc2)cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1.Clc1cc(Br)cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1.OB(O)c1ccc(-c2ccccn2)cc1
InChIInChI=1S/C32H21ClN4.C21H13BrClN3.C11H10BNO2/c33-28-20-26(22-14-16-23(17-15-22)29-13-7-8-18-34-29)19-27(21-28)32-36-30(24-9-3-1-4-10-24)35-31(37-32)25-11-5-2-6-12-25;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;14-12(15)10-6-4-9(5-7-10)11-3-1-2-8-13-11/h1-21H;1-13H;1-8,14-15H
InChIKeyLTTLEGRPTPLSIU-UHFFFAOYSA-N
MW1118.73 g/mol
LogP14.97
Rot. Bonds10

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

2-(3-bromo-5-chlorophenyl)-4,6-diphenyl-1,3,5-triazine;2-[3-chloro-5-(4-pyridin-2-ylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;(4-pyridin-2-ylphenyl)boronic acid (PubChem CID 159454222) has the molecular formula C64H44BBrCl2N8O2 and a molecular weight of 1118.73 g/mol. Its IUPAC name is 2-(3-bromo-5-chlorophenyl)-4,6-diphenyl-1,3,5-triazine;2-[3-chloro-5-(4-pyridin-2-ylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;(4-pyridin-2-ylphenyl)boronic acid.

Molecular Properties

Compound Name2-(3-bromo-5-chlorophenyl)-4,6-diphenyl-1,3,5-triazine;2-[3-chloro-5-(4-pyridin-2-ylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;(4-pyridin-2-ylphenyl)boronic acid
PubChem CID159454222
Molecular FormulaC64H44BBrCl2N8O2
Molecular Weight1118.73 g/mol
Exact Mass1116.22
IUPAC Name2-(3-bromo-5-chlorophenyl)-4,6-diphenyl-1,3,5-triazine;2-[3-chloro-5-(4-pyridin-2-ylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;(4-pyridin-2-ylphenyl)boronic acid
SMILESClc1cc(-c2ccc(-c3ccccn3)cc2)cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1.Clc1cc(Br)cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1.OB(O)c1ccc(-c2ccccn2)cc1
InChIInChI=1S/C32H21ClN4.C21H13BrClN3.C11H10BNO2/c33-28-20-26(22-14-16-23(17-15-22)29-13-7-8-18-34-29)19-27(21-28)32-36-30(24-9-3-1-4-10-24)35-31(37-32)25-11-5-2-6-12-25;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;14-12(15)10-6-4-9(5-7-10)11-3-1-2-8-13-11/h1-21H;1-13H;1-8,14-15H
InChIKeyLTTLEGRPTPLSIU-UHFFFAOYSA-N
XLogP14.97
TPSA143.58 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001118.73
LogP ≤ 514.97
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-(4-pyridin-2-ylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;(4-pyridin-2-ylphenyl)boronic 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-(4-pyridin-2-ylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;(4-pyridin-2-ylphenyl)boronic acid?
The IUPAC name of 2-(3-bromo-5-chlorophenyl)-4,6-diphenyl-1,3,5-triazine;2-[3-chloro-5-(4-pyridin-2-ylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;(4-pyridin-2-ylphenyl)boronic acid (CID 159454222) is 2-(3-bromo-5-chlorophenyl)-4,6-diphenyl-1,3,5-triazine;2-[3-chloro-5-(4-pyridin-2-ylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;(4-pyridin-2-ylphenyl)boronic acid.
What is the SMILES notation for 2-(3-bromo-5-chlorophenyl)-4,6-diphenyl-1,3,5-triazine;2-[3-chloro-5-(4-pyridin-2-ylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;(4-pyridin-2-ylphenyl)boronic acid?
The canonical SMILES for 2-(3-bromo-5-chlorophenyl)-4,6-diphenyl-1,3,5-triazine;2-[3-chloro-5-(4-pyridin-2-ylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;(4-pyridin-2-ylphenyl)boronic acid is Clc1cc(-c2ccc(-c3ccccn3)cc2)cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1.Clc1cc(Br)cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1.OB(O)c1ccc(-c2ccccn2)cc1.
What is the InChIKey of 2-(3-bromo-5-chlorophenyl)-4,6-diphenyl-1,3,5-triazine;2-[3-chloro-5-(4-pyridin-2-ylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;(4-pyridin-2-ylphenyl)boronic acid?
The InChIKey is LTTLEGRPTPLSIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H21ClN4.C21H13BrClN3.C11H10BNO2/c33-28-20-26(22-14-16-23(17-15-22)29-13-7-8-18-34-29)19-27(21-28)32-36-30(24-9-3-1-4-10-24)35-31(37-32)25-11-5-2-6-12-25;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;14-12(15)10-6-4-9(5-7-10)11-3-1-2-8-13-11/h1-21H;1-13H;1-8,14-15H.
What are the key properties of 2-(3-bromo-5-chlorophenyl)-4,6-diphenyl-1,3,5-triazine;2-[3-chloro-5-(4-pyridin-2-ylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;(4-pyridin-2-ylphenyl)boronic acid?
2-(3-bromo-5-chlorophenyl)-4,6-diphenyl-1,3,5-triazine;2-[3-chloro-5-(4-pyridin-2-ylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;(4-pyridin-2-ylphenyl)boronic acid has a molecular weight of 1118.73 g/mol, XLogP of 14.97, 10 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-(4-pyridin-2-ylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;(4-pyridin-2-ylphenyl)boronic acid is sourced from PubChem (CID 159454222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).