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

C37H32BN3O2 — CID 163282014

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

2,4-diphenyl-6-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]phenyl]-1,3,5-triazine (PubChem CID 163282014) has the molecular formula C37H32BN3O2 and a molecular weight of 561.49 g/mol. Its IUPAC name is 2,4-diphenyl-6-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]phenyl]-1,3,5-triazine.

Molecular Properties

• Compound Name: 2,4-diphenyl-6-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]phenyl]-1,3,5-triazine
• PubChem CID: 163282014
• Molecular Formula: C37H32BN3O2
• Molecular Weight: 561.49 g/mol
• Exact Mass: 561.26
• IUPAC Name: 2,4-diphenyl-6-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]phenyl]-1,3,5-triazine
• SMILES: CC1(C)OB(c2cc(-c3cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)c3ccccc3c2)OC1(C)C
• InChI: InChI=1S/C37H32BN3O2/c1-36(2)37(3,4)43-38(42-36)30-23-28-18-11-12-21-31(28)32(24-30)27-19-13-20-29(22-27)35-40-33(25-14-7-5-8-15-25)39-34(41-35)26-16-9-6-10-17-26/h5-24H,1-4H3
• InChIKey: ZTWWTAJRBUYCDG-UHFFFAOYSA-N
• XLogP: 7.99
• TPSA: 57.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.49
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]phenyl]-1,3,5-triazine?

The IUPAC name of 2,4-diphenyl-6-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]phenyl]-1,3,5-triazine (CID 163282014) is 2,4-diphenyl-6-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]phenyl]-1,3,5-triazine.

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

The canonical SMILES for 2,4-diphenyl-6-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]phenyl]-1,3,5-triazine is CC1(C)OB(c2cc(-c3cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)c3ccccc3c2)OC1(C)C.

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

The InChIKey is ZTWWTAJRBUYCDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32BN3O2/c1-36(2)37(3,4)43-38(42-36)30-23-28-18-11-12-21-31(28)32(24-30)27-19-13-20-29(22-27)35-40-33(25-14-7-5-8-15-25)39-34(41-35)26-16-9-6-10-17-26/h5-24H,1-4H3.

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

2,4-diphenyl-6-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]phenyl]-1,3,5-triazine has a molecular weight of 561.49 g/mol, XLogP of 7.99, 5 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-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]phenyl]-1,3,5-triazine is sourced from PubChem (CID 163282014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).