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

C123H84BCl2N9O2 — CID 159116511

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

2,4-bis[3-chloro-5-(4-phenylphenyl)phenyl]-6-phenyl-1,3,5-triazine;2-phenyl-4,6-bis[3-(4-phenylphenyl)-5-(4-pyridin-2-ylphenyl)phenyl]-1,3,5-triazine;(4-pyridin-2-ylphenyl)boronic acid (PubChem CID 159116511) has the molecular formula C123H84BCl2N9O2 and a molecular weight of 1801.80 g/mol. Its IUPAC name is 2,4-bis[3-chloro-5-(4-phenylphenyl)phenyl]-6-phenyl-1,3,5-triazine;2-phenyl-4,6-bis[3-(4-phenylphenyl)-5-(4-pyridin-2-ylphenyl)phenyl]-1,3,5-triazine;(4-pyridin-2-ylphenyl)boronic acid.

Molecular Properties

• Compound Name: 2,4-bis[3-chloro-5-(4-phenylphenyl)phenyl]-6-phenyl-1,3,5-triazine;2-phenyl-4,6-bis[3-(4-phenylphenyl)-5-(4-pyridin-2-ylphenyl)phenyl]-1,3,5-triazine;(4-pyridin-2-ylphenyl)boronic acid
• PubChem CID: 159116511
• Molecular Formula: C123H84BCl2N9O2
• Molecular Weight: 1801.80 g/mol
• Exact Mass: 1799.62
• IUPAC Name: 2,4-bis[3-chloro-5-(4-phenylphenyl)phenyl]-6-phenyl-1,3,5-triazine;2-phenyl-4,6-bis[3-(4-phenylphenyl)-5-(4-pyridin-2-ylphenyl)phenyl]-1,3,5-triazine;(4-pyridin-2-ylphenyl)boronic acid
• SMILES: Clc1cc(-c2ccc(-c3ccccc3)cc2)cc(-c2nc(-c3ccccc3)nc(-c3cc(Cl)cc(-c4ccc(-c5ccccc5)cc4)c3)n2)c1.OB(O)c1ccc(-c2ccccn2)cc1.c1ccc(-c2ccc(-c3cc(-c4ccc(-c5ccccn5)cc4)cc(-c4nc(-c5ccccc5)nc(-c5cc(-c6ccc(-c7ccccc7)cc6)cc(-c6ccc(-c7ccccn7)cc6)c5)n4)c3)cc2)cc1
• InChI: InChI=1S/C67H45N5.C45H29Cl2N3.C11H10BNO2/c1-4-14-46(15-5-1)48-22-26-50(27-23-48)57-40-59(52-30-34-54(35-31-52)63-20-10-12-38-68-63)44-61(42-57)66-70-65(56-18-8-3-9-19-56)71-67(72-66)62-43-58(51-28-24-49(25-29-51)47-16-6-2-7-17-47)41-60(45-62)53-32-36-55(37-33-53)64-21-11-13-39-69-64;46-41-26-37(34-20-16-32(17-21-34)30-10-4-1-5-11-30)24-39(28-41)44-48-43(36-14-8-3-9-15-36)49-45(50-44)40-25-38(27-42(47)29-40)35-22-18-33(19-23-35)31-12-6-2-7-13-31;14-12(15)10-6-4-9(5-7-10)11-3-1-2-8-13-11/h1-45H;1-29H;1-8,14-15H
• InChIKey: KFDUWQJYRCKKHA-UHFFFAOYSA-N
• XLogP: 30.27
• TPSA: 156.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1801.80
LogP ≤ 5	30.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,4-bis[3-chloro-5-(4-phenylphenyl)phenyl]-6-phenyl-1,3,5-triazine;2-phenyl-4,6-bis[3-(4-phenylphenyl)-5-(4-pyridin-2-ylphenyl)phenyl]-1,3,5-triazine;(4-pyridin-2-ylphenyl)boronic acid?

The IUPAC name of 2,4-bis[3-chloro-5-(4-phenylphenyl)phenyl]-6-phenyl-1,3,5-triazine;2-phenyl-4,6-bis[3-(4-phenylphenyl)-5-(4-pyridin-2-ylphenyl)phenyl]-1,3,5-triazine;(4-pyridin-2-ylphenyl)boronic acid (CID 159116511) is 2,4-bis[3-chloro-5-(4-phenylphenyl)phenyl]-6-phenyl-1,3,5-triazine;2-phenyl-4,6-bis[3-(4-phenylphenyl)-5-(4-pyridin-2-ylphenyl)phenyl]-1,3,5-triazine;(4-pyridin-2-ylphenyl)boronic acid.

What is the SMILES notation for 2,4-bis[3-chloro-5-(4-phenylphenyl)phenyl]-6-phenyl-1,3,5-triazine;2-phenyl-4,6-bis[3-(4-phenylphenyl)-5-(4-pyridin-2-ylphenyl)phenyl]-1,3,5-triazine;(4-pyridin-2-ylphenyl)boronic acid?

The canonical SMILES for 2,4-bis[3-chloro-5-(4-phenylphenyl)phenyl]-6-phenyl-1,3,5-triazine;2-phenyl-4,6-bis[3-(4-phenylphenyl)-5-(4-pyridin-2-ylphenyl)phenyl]-1,3,5-triazine;(4-pyridin-2-ylphenyl)boronic acid is Clc1cc(-c2ccc(-c3ccccc3)cc2)cc(-c2nc(-c3ccccc3)nc(-c3cc(Cl)cc(-c4ccc(-c5ccccc5)cc4)c3)n2)c1.OB(O)c1ccc(-c2ccccn2)cc1.c1ccc(-c2ccc(-c3cc(-c4ccc(-c5ccccn5)cc4)cc(-c4nc(-c5ccccc5)nc(-c5cc(-c6ccc(-c7ccccc7)cc6)cc(-c6ccc(-c7ccccn7)cc6)c5)n4)c3)cc2)cc1.

What is the InChIKey of 2,4-bis[3-chloro-5-(4-phenylphenyl)phenyl]-6-phenyl-1,3,5-triazine;2-phenyl-4,6-bis[3-(4-phenylphenyl)-5-(4-pyridin-2-ylphenyl)phenyl]-1,3,5-triazine;(4-pyridin-2-ylphenyl)boronic acid?

The InChIKey is KFDUWQJYRCKKHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H45N5.C45H29Cl2N3.C11H10BNO2/c1-4-14-46(15-5-1)48-22-26-50(27-23-48)57-40-59(52-30-34-54(35-31-52)63-20-10-12-38-68-63)44-61(42-57)66-70-65(56-18-8-3-9-19-56)71-67(72-66)62-43-58(51-28-24-49(25-29-51)47-16-6-2-7-17-47)41-60(45-62)53-32-36-55(37-33-53)64-21-11-13-39-69-64;46-41-26-37(34-20-16-32(17-21-34)30-10-4-1-5-11-30)24-39(28-41)44-48-43(36-14-8-3-9-15-36)49-45(50-44)40-25-38(27-42(47)29-40)35-22-18-33(19-23-35)31-12-6-2-7-13-31;14-12(15)10-6-4-9(5-7-10)11-3-1-2-8-13-11/h1-45H;1-29H;1-8,14-15H.

What are the key properties of 2,4-bis[3-chloro-5-(4-phenylphenyl)phenyl]-6-phenyl-1,3,5-triazine;2-phenyl-4,6-bis[3-(4-phenylphenyl)-5-(4-pyridin-2-ylphenyl)phenyl]-1,3,5-triazine;(4-pyridin-2-ylphenyl)boronic acid?

2,4-bis[3-chloro-5-(4-phenylphenyl)phenyl]-6-phenyl-1,3,5-triazine;2-phenyl-4,6-bis[3-(4-phenylphenyl)-5-(4-pyridin-2-ylphenyl)phenyl]-1,3,5-triazine;(4-pyridin-2-ylphenyl)boronic acid has a molecular weight of 1801.80 g/mol, XLogP of 30.27, 20 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-bis[3-chloro-5-(4-phenylphenyl)phenyl]-6-phenyl-1,3,5-triazine;2-phenyl-4,6-bis[3-(4-phenylphenyl)-5-(4-pyridin-2-ylphenyl)phenyl]-1,3,5-triazine;(4-pyridin-2-ylphenyl)boronic acid is sourced from PubChem (CID 159116511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).