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

C39H32BN3O2 — CID 163425241

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

2,4-diphenyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triphenylen-1-yl]-1,3,5-triazine (PubChem CID 163425241) has the molecular formula C39H32BN3O2 and a molecular weight of 585.52 g/mol. Its IUPAC name is 2,4-diphenyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triphenylen-1-yl]-1,3,5-triazine.

Molecular Properties

• Compound Name: 2,4-diphenyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triphenylen-1-yl]-1,3,5-triazine
• PubChem CID: 163425241
• Molecular Formula: C39H32BN3O2
• Molecular Weight: 585.52 g/mol
• Exact Mass: 585.26
• IUPAC Name: 2,4-diphenyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triphenylen-1-yl]-1,3,5-triazine
• SMILES: CC1(C)OB(c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c3c4ccccc4c4ccccc4c3c2)OC1(C)C
• InChI: InChI=1S/C39H32BN3O2/c1-38(2)39(3,4)45-40(44-38)27-23-32-30-21-12-11-19-28(30)29-20-13-14-22-31(29)34(32)33(24-27)37-42-35(25-15-7-5-8-16-25)41-36(43-37)26-17-9-6-10-18-26/h5-24H,1-4H3
• InChIKey: ALXPRSNSIJGDSL-UHFFFAOYSA-N
• XLogP: 8.63
• TPSA: 57.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.52
LogP ≤ 5	8.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2,4-diphenyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triphenylen-1-yl]-1,3,5-triazine (CID 163425241) is 2,4-diphenyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triphenylen-1-yl]-1,3,5-triazine.

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

The canonical SMILES for 2,4-diphenyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triphenylen-1-yl]-1,3,5-triazine is CC1(C)OB(c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c3c4ccccc4c4ccccc4c3c2)OC1(C)C.

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

The InChIKey is ALXPRSNSIJGDSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H32BN3O2/c1-38(2)39(3,4)45-40(44-38)27-23-32-30-21-12-11-19-28(30)29-20-13-14-22-31(29)34(32)33(24-27)37-42-35(25-15-7-5-8-16-25)41-36(43-37)26-17-9-6-10-18-26/h5-24H,1-4H3.

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

2,4-diphenyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triphenylen-1-yl]-1,3,5-triazine has a molecular weight of 585.52 g/mol, XLogP of 8.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-diphenyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triphenylen-1-yl]-1,3,5-triazine is sourced from PubChem (CID 163425241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).