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

C39H32BN3O4 — CID 142474148

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

2-phenyl-4-(4-phenylphenyl)-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzo-p-dioxin-1-yl]-1,3,5-triazine (PubChem CID 142474148) has the molecular formula C39H32BN3O4 and a molecular weight of 617.51 g/mol. Its IUPAC name is 2-phenyl-4-(4-phenylphenyl)-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzo-p-dioxin-1-yl]-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-phenyl-4-(4-phenylphenyl)-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzo-p-dioxin-1-yl]-1,3,5-triazine
• PubChem CID: 142474148
• Molecular Formula: C39H32BN3O4
• Molecular Weight: 617.51 g/mol
• Exact Mass: 617.25
• IUPAC Name: 2-phenyl-4-(4-phenylphenyl)-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzo-p-dioxin-1-yl]-1,3,5-triazine
• SMILES: CC1(C)OB(c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc(-c5ccccc5)cc4)n3)c3c2Oc2ccccc2O3)OC1(C)C
• InChI: InChI=1S/C39H32BN3O4/c1-38(2)39(3,4)47-40(46-38)30-24-23-29(33-34(30)45-32-18-12-11-17-31(32)44-33)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/h5-24H,1-4H3
• InChIKey: FVOKTSSNCCWYAM-UHFFFAOYSA-N
• XLogP: 8.74
• TPSA: 75.59 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.51
LogP ≤ 5	8.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzo-p-dioxin-1-yl]-1,3,5-triazine?

The IUPAC name of 2-phenyl-4-(4-phenylphenyl)-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzo-p-dioxin-1-yl]-1,3,5-triazine (CID 142474148) is 2-phenyl-4-(4-phenylphenyl)-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzo-p-dioxin-1-yl]-1,3,5-triazine.

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

The canonical SMILES for 2-phenyl-4-(4-phenylphenyl)-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzo-p-dioxin-1-yl]-1,3,5-triazine is CC1(C)OB(c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc(-c5ccccc5)cc4)n3)c3c2Oc2ccccc2O3)OC1(C)C.

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

The InChIKey is FVOKTSSNCCWYAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H32BN3O4/c1-38(2)39(3,4)47-40(46-38)30-24-23-29(33-34(30)45-32-18-12-11-17-31(32)44-33)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/h5-24H,1-4H3.

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

2-phenyl-4-(4-phenylphenyl)-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzo-p-dioxin-1-yl]-1,3,5-triazine has a molecular weight of 617.51 g/mol, XLogP of 8.74, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenyl-4-(4-phenylphenyl)-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzo-p-dioxin-1-yl]-1,3,5-triazine is sourced from PubChem (CID 142474148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).