2,4-di(dibenzofuran-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,5-triazine

C33H26BN3O4 — CID 176740304

About 2,4-di(dibenzofuran-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,5-triazine

2,4-di(dibenzofuran-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,5-triazine (PubChem CID 176740304) has the molecular formula C33H26BN3O4 and a molecular weight of 539.40 g/mol. Its IUPAC name is 2,4-di(dibenzofuran-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2,4-di(dibenzofuran-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,5-triazine
• PubChem CID: 176740304
• Molecular Formula: C33H26BN3O4
• Molecular Weight: 539.40 g/mol
• Exact Mass: 539.20
• IUPAC Name: 2,4-di(dibenzofuran-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,5-triazine
• SMILES: CC1(C)OB(c2nc(-c3ccc4oc5ccccc5c4c3)nc(-c3ccc4oc5ccccc5c4c3)n2)OC1(C)C
• InChI: InChI=1S/C33H26BN3O4/c1-32(2)33(3,4)41-34(40-32)31-36-29(19-13-15-27-23(17-19)21-9-5-7-11-25(21)38-27)35-30(37-31)20-14-16-28-24(18-20)22-10-6-8-12-26(22)39-28/h5-18H,1-4H3
• InChIKey: DHEDYIRAKSXBQY-UHFFFAOYSA-N
• XLogP: 7.30
• TPSA: 83.41 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.40
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,4-di(dibenzofuran-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,5-triazine?

The IUPAC name of 2,4-di(dibenzofuran-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,5-triazine (CID 176740304) is 2,4-di(dibenzofuran-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,5-triazine.

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

The canonical SMILES for 2,4-di(dibenzofuran-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,5-triazine is CC1(C)OB(c2nc(-c3ccc4oc5ccccc5c4c3)nc(-c3ccc4oc5ccccc5c4c3)n2)OC1(C)C.

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

The InChIKey is DHEDYIRAKSXBQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26BN3O4/c1-32(2)33(3,4)41-34(40-32)31-36-29(19-13-15-27-23(17-19)21-9-5-7-11-25(21)38-27)35-30(37-31)20-14-16-28-24(18-20)22-10-6-8-12-26(22)39-28/h5-18H,1-4H3.

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

2,4-di(dibenzofuran-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,5-triazine has a molecular weight of 539.40 g/mol, XLogP of 7.30, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-di(dibenzofuran-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,5-triazine is sourced from PubChem (CID 176740304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).