2,4-diphenyl-6-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-3-yl]-1,3,5-triazine

C33H28BN3O3 — CID 166009424

About 2,4-diphenyl-6-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-3-yl]-1,3,5-triazine

2,4-diphenyl-6-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-3-yl]-1,3,5-triazine (PubChem CID 166009424) has the molecular formula C33H28BN3O3 and a molecular weight of 525.42 g/mol. Its IUPAC name is 2,4-diphenyl-6-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-3-yl]-1,3,5-triazine.

Molecular Properties

• Compound Name: 2,4-diphenyl-6-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-3-yl]-1,3,5-triazine
• PubChem CID: 166009424
• Molecular Formula: C33H28BN3O3
• Molecular Weight: 525.42 g/mol
• Exact Mass: 525.22
• IUPAC Name: 2,4-diphenyl-6-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-3-yl]-1,3,5-triazine
• SMILES: CC1(C)OB(c2ccc3c(c2)oc2cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc23)OC1(C)C
• InChI: InChI=1S/C33H28BN3O3/c1-32(2)33(3,4)40-34(39-32)24-16-18-26-25-17-15-23(19-27(25)38-28(26)20-24)31-36-29(21-11-7-5-8-12-21)35-30(37-31)22-13-9-6-10-14-22/h5-20H,1-4H3
• InChIKey: NYIMSKBCIBRENJ-UHFFFAOYSA-N
• XLogP: 7.07
• TPSA: 70.27 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.42
LogP ≤ 5	7.07
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-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-3-yl]-1,3,5-triazine?

The IUPAC name of 2,4-diphenyl-6-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-3-yl]-1,3,5-triazine (CID 166009424) is 2,4-diphenyl-6-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-3-yl]-1,3,5-triazine.

What is the SMILES notation for 2,4-diphenyl-6-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-3-yl]-1,3,5-triazine?

The canonical SMILES for 2,4-diphenyl-6-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-3-yl]-1,3,5-triazine is CC1(C)OB(c2ccc3c(c2)oc2cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc23)OC1(C)C.

What is the InChIKey of 2,4-diphenyl-6-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-3-yl]-1,3,5-triazine?

The InChIKey is NYIMSKBCIBRENJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28BN3O3/c1-32(2)33(3,4)40-34(39-32)24-16-18-26-25-17-15-23(19-27(25)38-28(26)20-24)31-36-29(21-11-7-5-8-12-21)35-30(37-31)22-13-9-6-10-14-22/h5-20H,1-4H3.

What are the key properties of 2,4-diphenyl-6-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-3-yl]-1,3,5-triazine?

2,4-diphenyl-6-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-3-yl]-1,3,5-triazine has a molecular weight of 525.42 g/mol, XLogP of 7.07, 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-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-3-yl]-1,3,5-triazine is sourced from PubChem (CID 166009424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).