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

C39H34BN3O3 — CID 163968569

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

2-phenyl-6-(4-phenylphenyl)-4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-4-yl]-1,4-dihydro-1,3,5-triazine (PubChem CID 163968569) has the molecular formula C39H34BN3O3 and a molecular weight of 603.53 g/mol. Its IUPAC name is 2-phenyl-6-(4-phenylphenyl)-4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-4-yl]-1,4-dihydro-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-phenyl-6-(4-phenylphenyl)-4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-4-yl]-1,4-dihydro-1,3,5-triazine
• PubChem CID: 163968569
• Molecular Formula: C39H34BN3O3
• Molecular Weight: 603.53 g/mol
• Exact Mass: 603.27
• IUPAC Name: 2-phenyl-6-(4-phenylphenyl)-4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-4-yl]-1,4-dihydro-1,3,5-triazine
• SMILES: CC1(C)OB(c2cc(C3N=C(c4ccccc4)NC(c4ccc(-c5ccccc5)cc4)=N3)c3oc4ccccc4c3c2)OC1(C)C
• InChI: InChI=1S/C39H34BN3O3/c1-38(2)39(3,4)46-40(45-38)29-23-31-30-17-11-12-18-33(30)44-34(31)32(24-29)37-42-35(27-15-9-6-10-16-27)41-36(43-37)28-21-19-26(20-22-28)25-13-7-5-8-14-25/h5-24,37H,1-4H3,(H,41,42,43)
• InChIKey: SNZHFXOKFPDDSF-UHFFFAOYSA-N
• XLogP: 8.05
• TPSA: 68.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.53
LogP ≤ 5	8.05
H-Bond Donors ≤ 5	1
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-phenyl-6-(4-phenylphenyl)-4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-4-yl]-1,4-dihydro-1,3,5-triazine?

The IUPAC name of 2-phenyl-6-(4-phenylphenyl)-4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-4-yl]-1,4-dihydro-1,3,5-triazine (CID 163968569) is 2-phenyl-6-(4-phenylphenyl)-4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-4-yl]-1,4-dihydro-1,3,5-triazine.

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

The canonical SMILES for 2-phenyl-6-(4-phenylphenyl)-4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-4-yl]-1,4-dihydro-1,3,5-triazine is CC1(C)OB(c2cc(C3N=C(c4ccccc4)NC(c4ccc(-c5ccccc5)cc4)=N3)c3oc4ccccc4c3c2)OC1(C)C.

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

The InChIKey is SNZHFXOKFPDDSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H34BN3O3/c1-38(2)39(3,4)46-40(45-38)29-23-31-30-17-11-12-18-33(30)44-34(31)32(24-29)37-42-35(27-15-9-6-10-16-27)41-36(43-37)28-21-19-26(20-22-28)25-13-7-5-8-14-25/h5-24,37H,1-4H3,(H,41,42,43).

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

2-phenyl-6-(4-phenylphenyl)-4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-4-yl]-1,4-dihydro-1,3,5-triazine has a molecular weight of 603.53 g/mol, XLogP of 8.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenyl-6-(4-phenylphenyl)-4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-4-yl]-1,4-dihydro-1,3,5-triazine is sourced from PubChem (CID 163968569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).