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

C46H30BCl3N6O2S2 — CID 161043432

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

2-(1-benzothiophen-2-yl)-4-(3-chlorophenyl)-6-phenyl-1,3,5-triazine;2-(1-benzothiophen-2-yl)-4-chloro-6-phenyl-1,3,5-triazine;(3-chlorophenyl)boronic acid (PubChem CID 161043432) has the molecular formula C46H30BCl3N6O2S2 and a molecular weight of 880.09 g/mol. Its IUPAC name is 2-(1-benzothiophen-2-yl)-4-(3-chlorophenyl)-6-phenyl-1,3,5-triazine;2-(1-benzothiophen-2-yl)-4-chloro-6-phenyl-1,3,5-triazine;(3-chlorophenyl)boronic acid.

Molecular Properties

• Compound Name: 2-(1-benzothiophen-2-yl)-4-(3-chlorophenyl)-6-phenyl-1,3,5-triazine;2-(1-benzothiophen-2-yl)-4-chloro-6-phenyl-1,3,5-triazine;(3-chlorophenyl)boronic acid
• PubChem CID: 161043432
• Molecular Formula: C46H30BCl3N6O2S2
• Molecular Weight: 880.09 g/mol
• Exact Mass: 878.10
• IUPAC Name: 2-(1-benzothiophen-2-yl)-4-(3-chlorophenyl)-6-phenyl-1,3,5-triazine;2-(1-benzothiophen-2-yl)-4-chloro-6-phenyl-1,3,5-triazine;(3-chlorophenyl)boronic acid
• SMILES: Clc1cccc(-c2nc(-c3ccccc3)nc(-c3cc4ccccc4s3)n2)c1.Clc1nc(-c2ccccc2)nc(-c2cc3ccccc3s2)n1.OB(O)c1cccc(Cl)c1
• InChI: InChI=1S/C23H14ClN3S.C17H10ClN3S.C6H6BClO2/c24-18-11-6-10-17(13-18)22-25-21(15-7-2-1-3-8-15)26-23(27-22)20-14-16-9-4-5-12-19(16)28-20;18-17-20-15(11-6-2-1-3-7-11)19-16(21-17)14-10-12-8-4-5-9-13(12)22-14;8-6-3-1-2-5(4-6)7(9)10/h1-14H;1-10H;1-4,9-10H
• InChIKey: UBEIHIUFIBKKHC-UHFFFAOYSA-N
• XLogP: 11.83
• TPSA: 117.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	880.09
LogP ≤ 5	11.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-(1-benzothiophen-2-yl)-4-(3-chlorophenyl)-6-phenyl-1,3,5-triazine;2-(1-benzothiophen-2-yl)-4-chloro-6-phenyl-1,3,5-triazine;(3-chlorophenyl)boronic acid (CID 161043432) is 2-(1-benzothiophen-2-yl)-4-(3-chlorophenyl)-6-phenyl-1,3,5-triazine;2-(1-benzothiophen-2-yl)-4-chloro-6-phenyl-1,3,5-triazine;(3-chlorophenyl)boronic acid.

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

The canonical SMILES for 2-(1-benzothiophen-2-yl)-4-(3-chlorophenyl)-6-phenyl-1,3,5-triazine;2-(1-benzothiophen-2-yl)-4-chloro-6-phenyl-1,3,5-triazine;(3-chlorophenyl)boronic acid is Clc1cccc(-c2nc(-c3ccccc3)nc(-c3cc4ccccc4s3)n2)c1.Clc1nc(-c2ccccc2)nc(-c2cc3ccccc3s2)n1.OB(O)c1cccc(Cl)c1.

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

The InChIKey is UBEIHIUFIBKKHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14ClN3S.C17H10ClN3S.C6H6BClO2/c24-18-11-6-10-17(13-18)22-25-21(15-7-2-1-3-8-15)26-23(27-22)20-14-16-9-4-5-12-19(16)28-20;18-17-20-15(11-6-2-1-3-7-11)19-16(21-17)14-10-12-8-4-5-9-13(12)22-14;8-6-3-1-2-5(4-6)7(9)10/h1-14H;1-10H;1-4,9-10H.

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

2-(1-benzothiophen-2-yl)-4-(3-chlorophenyl)-6-phenyl-1,3,5-triazine;2-(1-benzothiophen-2-yl)-4-chloro-6-phenyl-1,3,5-triazine;(3-chlorophenyl)boronic acid has a molecular weight of 880.09 g/mol, XLogP of 11.83, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-benzothiophen-2-yl)-4-(3-chlorophenyl)-6-phenyl-1,3,5-triazine;2-(1-benzothiophen-2-yl)-4-chloro-6-phenyl-1,3,5-triazine;(3-chlorophenyl)boronic acid is sourced from PubChem (CID 161043432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).