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

C51H42BN3O2 — CID 156903755

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

2-phenyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-[4-(2,4,6-triphenylphenyl)phenyl]-1,3,5-triazine (PubChem CID 156903755) has the molecular formula C51H42BN3O2 and a molecular weight of 739.73 g/mol. Its IUPAC name is 2-phenyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-[4-(2,4,6-triphenylphenyl)phenyl]-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-phenyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-[4-(2,4,6-triphenylphenyl)phenyl]-1,3,5-triazine
• PubChem CID: 156903755
• Molecular Formula: C51H42BN3O2
• Molecular Weight: 739.73 g/mol
• Exact Mass: 739.34
• IUPAC Name: 2-phenyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-[4-(2,4,6-triphenylphenyl)phenyl]-1,3,5-triazine
• SMILES: CC1(C)OB(c2cccc(-c3nc(-c4ccccc4)nc(-c4ccc(-c5c(-c6ccccc6)cc(-c6ccccc6)cc5-c5ccccc5)cc4)n3)c2)OC1(C)C
• InChI: InChI=1S/C51H42BN3O2/c1-50(2)51(3,4)57-52(56-50)43-27-17-26-41(32-43)49-54-47(39-24-15-8-16-25-39)53-48(55-49)40-30-28-38(29-31-40)46-44(36-20-11-6-12-21-36)33-42(35-18-9-5-10-19-35)34-45(46)37-22-13-7-14-23-37/h5-34H,1-4H3
• InChIKey: ZAXDBSHOEYZDKK-UHFFFAOYSA-N
• XLogP: 11.84
• TPSA: 57.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.73
LogP ≤ 5	11.84
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-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-[4-(2,4,6-triphenylphenyl)phenyl]-1,3,5-triazine?

The IUPAC name of 2-phenyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-[4-(2,4,6-triphenylphenyl)phenyl]-1,3,5-triazine (CID 156903755) is 2-phenyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-[4-(2,4,6-triphenylphenyl)phenyl]-1,3,5-triazine.

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

The canonical SMILES for 2-phenyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-[4-(2,4,6-triphenylphenyl)phenyl]-1,3,5-triazine is CC1(C)OB(c2cccc(-c3nc(-c4ccccc4)nc(-c4ccc(-c5c(-c6ccccc6)cc(-c6ccccc6)cc5-c5ccccc5)cc4)n3)c2)OC1(C)C.

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

The InChIKey is ZAXDBSHOEYZDKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H42BN3O2/c1-50(2)51(3,4)57-52(56-50)43-27-17-26-41(32-43)49-54-47(39-24-15-8-16-25-39)53-48(55-49)40-30-28-38(29-31-40)46-44(36-20-11-6-12-21-36)33-42(35-18-9-5-10-19-35)34-45(46)37-22-13-7-14-23-37/h5-34H,1-4H3.

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

2-phenyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-[4-(2,4,6-triphenylphenyl)phenyl]-1,3,5-triazine has a molecular weight of 739.73 g/mol, XLogP of 11.84, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-[4-(2,4,6-triphenylphenyl)phenyl]-1,3,5-triazine is sourced from PubChem (CID 156903755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).