2-(3-bromo-5-chlorophenyl)-4,6-diphenyl-1,3,5-triazine;3-[3-chloro-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]quinoline;quinolin-3-ylboronic acid

C60H40BBrCl2N8O2 — CID 157469650

IUPAC2-(3-bromo-5-chlorophenyl)-4,6-diphenyl-1,3,5-triazine;3-[3-chloro-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]quinoline;quinolin-3-ylboronic acid
SMILESClc1cc(-c2cnc3ccccc3c2)cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1.Clc1cc(Br)cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1.OB(O)c1cnc2ccccc2c1
InChIInChI=1S/C30H19ClN4.C21H13BrClN3.C9H8BNO2/c31-26-17-23(25-15-22-13-7-8-14-27(22)32-19-25)16-24(18-26)30-34-28(20-9-3-1-4-10-20)33-29(35-30)21-11-5-2-6-12-21;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;12-10(13)8-5-7-3-1-2-4-9(7)11-6-8/h1-19H;1-13H;1-6,12-13H
InChIKeyBUWNPKMVFDAFMZ-UHFFFAOYSA-N
MW1066.66 g/mol
LogP13.94
Rot. Bonds8

About 2-(3-bromo-5-chlorophenyl)-4,6-diphenyl-1,3,5-triazine;3-[3-chloro-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]quinoline;quinolin-3-ylboronic acid

2-(3-bromo-5-chlorophenyl)-4,6-diphenyl-1,3,5-triazine;3-[3-chloro-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]quinoline;quinolin-3-ylboronic acid (PubChem CID 157469650) has the molecular formula C60H40BBrCl2N8O2 and a molecular weight of 1066.66 g/mol. Its IUPAC name is 2-(3-bromo-5-chlorophenyl)-4,6-diphenyl-1,3,5-triazine;3-[3-chloro-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]quinoline;quinolin-3-ylboronic acid.

Molecular Properties

Compound Name2-(3-bromo-5-chlorophenyl)-4,6-diphenyl-1,3,5-triazine;3-[3-chloro-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]quinoline;quinolin-3-ylboronic acid
PubChem CID157469650
Molecular FormulaC60H40BBrCl2N8O2
Molecular Weight1066.66 g/mol
Exact Mass1064.19
IUPAC Name2-(3-bromo-5-chlorophenyl)-4,6-diphenyl-1,3,5-triazine;3-[3-chloro-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]quinoline;quinolin-3-ylboronic acid
SMILESClc1cc(-c2cnc3ccccc3c2)cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1.Clc1cc(Br)cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1.OB(O)c1cnc2ccccc2c1
InChIInChI=1S/C30H19ClN4.C21H13BrClN3.C9H8BNO2/c31-26-17-23(25-15-22-13-7-8-14-27(22)32-19-25)16-24(18-26)30-34-28(20-9-3-1-4-10-20)33-29(35-30)21-11-5-2-6-12-21;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;12-10(13)8-5-7-3-1-2-4-9(7)11-6-8/h1-19H;1-13H;1-6,12-13H
InChIKeyBUWNPKMVFDAFMZ-UHFFFAOYSA-N
XLogP13.94
TPSA143.58 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001066.66
LogP ≤ 513.94
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;3-[3-chloro-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]quinoline;quinolin-3-ylboronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-5-chlorophenyl)-4,6-diphenyl-1,3,5-triazine;3-[3-chloro-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]quinoline;quinolin-3-ylboronic acid?
The IUPAC name of 2-(3-bromo-5-chlorophenyl)-4,6-diphenyl-1,3,5-triazine;3-[3-chloro-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]quinoline;quinolin-3-ylboronic acid (CID 157469650) is 2-(3-bromo-5-chlorophenyl)-4,6-diphenyl-1,3,5-triazine;3-[3-chloro-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]quinoline;quinolin-3-ylboronic acid.
What is the SMILES notation for 2-(3-bromo-5-chlorophenyl)-4,6-diphenyl-1,3,5-triazine;3-[3-chloro-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]quinoline;quinolin-3-ylboronic acid?
The canonical SMILES for 2-(3-bromo-5-chlorophenyl)-4,6-diphenyl-1,3,5-triazine;3-[3-chloro-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]quinoline;quinolin-3-ylboronic acid is Clc1cc(-c2cnc3ccccc3c2)cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1.Clc1cc(Br)cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1.OB(O)c1cnc2ccccc2c1.
What is the InChIKey of 2-(3-bromo-5-chlorophenyl)-4,6-diphenyl-1,3,5-triazine;3-[3-chloro-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]quinoline;quinolin-3-ylboronic acid?
The InChIKey is BUWNPKMVFDAFMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H19ClN4.C21H13BrClN3.C9H8BNO2/c31-26-17-23(25-15-22-13-7-8-14-27(22)32-19-25)16-24(18-26)30-34-28(20-9-3-1-4-10-20)33-29(35-30)21-11-5-2-6-12-21;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;12-10(13)8-5-7-3-1-2-4-9(7)11-6-8/h1-19H;1-13H;1-6,12-13H.
What are the key properties of 2-(3-bromo-5-chlorophenyl)-4,6-diphenyl-1,3,5-triazine;3-[3-chloro-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]quinoline;quinolin-3-ylboronic acid?
2-(3-bromo-5-chlorophenyl)-4,6-diphenyl-1,3,5-triazine;3-[3-chloro-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]quinoline;quinolin-3-ylboronic acid has a molecular weight of 1066.66 g/mol, XLogP of 13.94, 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;3-[3-chloro-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]quinoline;quinolin-3-ylboronic acid is sourced from PubChem (CID 157469650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).