2-chloro-4-phenyl-6-triphenylen-2-yl-1,3,5-triazine;(4-phenylphenyl)boronic acid;2-phenyl-4-(4-phenylphenyl)-6-triphenylen-2-yl-1,3,5-triazine

C78H52BClN6O2 — CID 158543234

About 2-chloro-4-phenyl-6-triphenylen-2-yl-1,3,5-triazine;(4-phenylphenyl)boronic acid;2-phenyl-4-(4-phenylphenyl)-6-triphenylen-2-yl-1,3,5-triazine

2-chloro-4-phenyl-6-triphenylen-2-yl-1,3,5-triazine;(4-phenylphenyl)boronic acid;2-phenyl-4-(4-phenylphenyl)-6-triphenylen-2-yl-1,3,5-triazine (PubChem CID 158543234) has the molecular formula C78H52BClN6O2 and a molecular weight of 1151.58 g/mol. Its IUPAC name is 2-chloro-4-phenyl-6-triphenylen-2-yl-1,3,5-triazine;(4-phenylphenyl)boronic acid;2-phenyl-4-(4-phenylphenyl)-6-triphenylen-2-yl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-chloro-4-phenyl-6-triphenylen-2-yl-1,3,5-triazine;(4-phenylphenyl)boronic acid;2-phenyl-4-(4-phenylphenyl)-6-triphenylen-2-yl-1,3,5-triazine
• PubChem CID: 158543234
• Molecular Formula: C78H52BClN6O2
• Molecular Weight: 1151.58 g/mol
• Exact Mass: 1150.39
• IUPAC Name: 2-chloro-4-phenyl-6-triphenylen-2-yl-1,3,5-triazine;(4-phenylphenyl)boronic acid;2-phenyl-4-(4-phenylphenyl)-6-triphenylen-2-yl-1,3,5-triazine
• SMILES: Clc1nc(-c2ccccc2)nc(-c2ccc3c4ccccc4c4ccccc4c3c2)n1.OB(O)c1ccc(-c2ccccc2)cc1.c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc5c6ccccc6c6ccccc6c5c4)n3)cc2)cc1
• InChI: InChI=1S/C39H25N3.C27H16ClN3.C12H11BO2/c1-3-11-26(12-4-1)27-19-21-29(22-20-27)38-40-37(28-13-5-2-6-14-28)41-39(42-38)30-23-24-35-33-17-8-7-15-31(33)32-16-9-10-18-34(32)36(35)25-30;28-27-30-25(17-8-2-1-3-9-17)29-26(31-27)18-14-15-23-21-12-5-4-10-19(21)20-11-6-7-13-22(20)24(23)16-18;14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-25H;1-16H;1-9,14-15H
• InChIKey: HOUBWGLHCXQXBT-UHFFFAOYSA-N
• XLogP: 18.35
• TPSA: 117.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1151.58
LogP ≤ 5	18.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-phenyl-6-triphenylen-2-yl-1,3,5-triazine;(4-phenylphenyl)boronic acid;2-phenyl-4-(4-phenylphenyl)-6-triphenylen-2-yl-1,3,5-triazine?

The IUPAC name of 2-chloro-4-phenyl-6-triphenylen-2-yl-1,3,5-triazine;(4-phenylphenyl)boronic acid;2-phenyl-4-(4-phenylphenyl)-6-triphenylen-2-yl-1,3,5-triazine (CID 158543234) is 2-chloro-4-phenyl-6-triphenylen-2-yl-1,3,5-triazine;(4-phenylphenyl)boronic acid;2-phenyl-4-(4-phenylphenyl)-6-triphenylen-2-yl-1,3,5-triazine.

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

The canonical SMILES for 2-chloro-4-phenyl-6-triphenylen-2-yl-1,3,5-triazine;(4-phenylphenyl)boronic acid;2-phenyl-4-(4-phenylphenyl)-6-triphenylen-2-yl-1,3,5-triazine is Clc1nc(-c2ccccc2)nc(-c2ccc3c4ccccc4c4ccccc4c3c2)n1.OB(O)c1ccc(-c2ccccc2)cc1.c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc5c6ccccc6c6ccccc6c5c4)n3)cc2)cc1.

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

The InChIKey is HOUBWGLHCXQXBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H25N3.C27H16ClN3.C12H11BO2/c1-3-11-26(12-4-1)27-19-21-29(22-20-27)38-40-37(28-13-5-2-6-14-28)41-39(42-38)30-23-24-35-33-17-8-7-15-31(33)32-16-9-10-18-34(32)36(35)25-30;28-27-30-25(17-8-2-1-3-9-17)29-26(31-27)18-14-15-23-21-12-5-4-10-19(21)20-11-6-7-13-22(20)24(23)16-18;14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-25H;1-16H;1-9,14-15H.

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

2-chloro-4-phenyl-6-triphenylen-2-yl-1,3,5-triazine;(4-phenylphenyl)boronic acid;2-phenyl-4-(4-phenylphenyl)-6-triphenylen-2-yl-1,3,5-triazine has a molecular weight of 1151.58 g/mol, XLogP of 18.35, 8 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-triphenylen-2-yl-1,3,5-triazine;(4-phenylphenyl)boronic acid;2-phenyl-4-(4-phenylphenyl)-6-triphenylen-2-yl-1,3,5-triazine is sourced from PubChem (CID 158543234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).