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

C39H34BN3O2 — CID 142748669

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

2-phenyl-4-(4-phenylphenyl)-6-[4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1,3,5-triazine (PubChem CID 142748669) has the molecular formula C39H34BN3O2 and a molecular weight of 587.53 g/mol. Its IUPAC name is 2-phenyl-4-(4-phenylphenyl)-6-[4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-phenyl-4-(4-phenylphenyl)-6-[4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1,3,5-triazine
• PubChem CID: 142748669
• Molecular Formula: C39H34BN3O2
• Molecular Weight: 587.53 g/mol
• Exact Mass: 587.27
• IUPAC Name: 2-phenyl-4-(4-phenylphenyl)-6-[4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1,3,5-triazine
• SMILES: CC1(C)OB(c2ccccc2-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc(-c5ccccc5)cc4)n3)cc2)OC1(C)C
• InChI: InChI=1S/C39H34BN3O2/c1-38(2)39(3,4)45-40(44-38)34-18-12-11-17-33(34)29-21-25-32(26-22-29)37-42-35(30-15-9-6-10-16-30)41-36(43-37)31-23-19-28(20-24-31)27-13-7-5-8-14-27/h5-26H,1-4H3
• InChIKey: SSPVBOUSBGVHIS-UHFFFAOYSA-N
• XLogP: 8.51
• TPSA: 57.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.53
LogP ≤ 5	8.51
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-phenyl-4-(4-phenylphenyl)-6-[4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1,3,5-triazine?

The IUPAC name of 2-phenyl-4-(4-phenylphenyl)-6-[4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1,3,5-triazine (CID 142748669) is 2-phenyl-4-(4-phenylphenyl)-6-[4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1,3,5-triazine.

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

The canonical SMILES for 2-phenyl-4-(4-phenylphenyl)-6-[4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1,3,5-triazine is CC1(C)OB(c2ccccc2-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc(-c5ccccc5)cc4)n3)cc2)OC1(C)C.

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

The InChIKey is SSPVBOUSBGVHIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H34BN3O2/c1-38(2)39(3,4)45-40(44-38)34-18-12-11-17-33(34)29-21-25-32(26-22-29)37-42-35(30-15-9-6-10-16-30)41-36(43-37)31-23-19-28(20-24-31)27-13-7-5-8-14-27/h5-26H,1-4H3.

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

2-phenyl-4-(4-phenylphenyl)-6-[4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1,3,5-triazine has a molecular weight of 587.53 g/mol, XLogP of 8.51, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenyl-4-(4-phenylphenyl)-6-[4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1,3,5-triazine is sourced from PubChem (CID 142748669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).