2-dibenzothiophen-4-yl-4-phenyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine

C33H28BN3O2S — CID 149165820

About 2-dibenzothiophen-4-yl-4-phenyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine

2-dibenzothiophen-4-yl-4-phenyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine (PubChem CID 149165820) has the molecular formula C33H28BN3O2S and a molecular weight of 541.49 g/mol. Its IUPAC name is 2-dibenzothiophen-4-yl-4-phenyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-dibenzothiophen-4-yl-4-phenyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine
• PubChem CID: 149165820
• Molecular Formula: C33H28BN3O2S
• Molecular Weight: 541.49 g/mol
• Exact Mass: 541.20
• IUPAC Name: 2-dibenzothiophen-4-yl-4-phenyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine
• SMILES: CC1(C)OB(c2cccc(-c3nc(-c4ccccc4)nc(-c4cccc5c4sc4ccccc45)n3)c2)OC1(C)C
• InChI: InChI=1S/C33H28BN3O2S/c1-32(2)33(3,4)39-34(38-32)23-15-10-14-22(20-23)30-35-29(21-12-6-5-7-13-21)36-31(37-30)26-18-11-17-25-24-16-8-9-19-27(24)40-28(25)26/h5-20H,1-4H3
• InChIKey: WYBUZCPOULXBFN-UHFFFAOYSA-N
• XLogP: 7.54
• TPSA: 57.13 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.49
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-dibenzothiophen-4-yl-4-phenyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine?

The IUPAC name of 2-dibenzothiophen-4-yl-4-phenyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine (CID 149165820) is 2-dibenzothiophen-4-yl-4-phenyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine.

What is the SMILES notation for 2-dibenzothiophen-4-yl-4-phenyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine?

The canonical SMILES for 2-dibenzothiophen-4-yl-4-phenyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine is CC1(C)OB(c2cccc(-c3nc(-c4ccccc4)nc(-c4cccc5c4sc4ccccc45)n3)c2)OC1(C)C.

What is the InChIKey of 2-dibenzothiophen-4-yl-4-phenyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine?

The InChIKey is WYBUZCPOULXBFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28BN3O2S/c1-32(2)33(3,4)39-34(38-32)23-15-10-14-22(20-23)30-35-29(21-12-6-5-7-13-21)36-31(37-30)26-18-11-17-25-24-16-8-9-19-27(24)40-28(25)26/h5-20H,1-4H3.

What are the key properties of 2-dibenzothiophen-4-yl-4-phenyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine?

2-dibenzothiophen-4-yl-4-phenyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine has a molecular weight of 541.49 g/mol, XLogP of 7.54, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-dibenzothiophen-4-yl-4-phenyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine is sourced from PubChem (CID 149165820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).