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

C33H28BN3O2S — CID 153231491

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

2,4-diphenyl-6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-2-yl]-1,3,5-triazine (PubChem CID 153231491) has the molecular formula C33H28BN3O2S and a molecular weight of 541.49 g/mol. Its IUPAC name is 2,4-diphenyl-6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-2-yl]-1,3,5-triazine.

Molecular Properties

• Compound Name: 2,4-diphenyl-6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-2-yl]-1,3,5-triazine
• PubChem CID: 153231491
• Molecular Formula: C33H28BN3O2S
• Molecular Weight: 541.49 g/mol
• Exact Mass: 541.20
• IUPAC Name: 2,4-diphenyl-6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-2-yl]-1,3,5-triazine
• SMILES: CC1(C)OB(c2cccc3c2sc2ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc23)OC1(C)C
• InChI: InChI=1S/C33H28BN3O2S/c1-32(2)33(3,4)39-34(38-32)26-17-11-16-24-25-20-23(18-19-27(25)40-28(24)26)31-36-29(21-12-7-5-8-13-21)35-30(37-31)22-14-9-6-10-15-22/h5-20H,1-4H3
• InChIKey: WPQOSOYLVKLFIV-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 2,4-diphenyl-6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-2-yl]-1,3,5-triazine?

The IUPAC name of 2,4-diphenyl-6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-2-yl]-1,3,5-triazine (CID 153231491) is 2,4-diphenyl-6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-2-yl]-1,3,5-triazine.

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

The canonical SMILES for 2,4-diphenyl-6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-2-yl]-1,3,5-triazine is CC1(C)OB(c2cccc3c2sc2ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc23)OC1(C)C.

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

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

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

2,4-diphenyl-6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-2-yl]-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 2,4-diphenyl-6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-2-yl]-1,3,5-triazine is sourced from PubChem (CID 153231491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).