2,4-diphenyl-6-[3-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazine

C39H32BN3O2S — CID 158014089

About 2,4-diphenyl-6-[3-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazine

2,4-diphenyl-6-[3-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazine (PubChem CID 158014089) has the molecular formula C39H32BN3O2S and a molecular weight of 617.58 g/mol. Its IUPAC name is 2,4-diphenyl-6-[3-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazine.

Molecular Properties

• Compound Name: 2,4-diphenyl-6-[3-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazine
• PubChem CID: 158014089
• Molecular Formula: C39H32BN3O2S
• Molecular Weight: 617.58 g/mol
• Exact Mass: 617.23
• IUPAC Name: 2,4-diphenyl-6-[3-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazine
• SMILES: CC1(C)OB(c2ccc3sc4c(-c5cccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c5)cccc4c3c2)OC1(C)C
• InChI: InChI=1S/C39H32BN3O2S/c1-38(2)39(3,4)45-40(44-38)29-21-22-33-32(24-29)31-20-12-19-30(34(31)46-33)27-17-11-18-28(23-27)37-42-35(25-13-7-5-8-14-25)41-36(43-37)26-15-9-6-10-16-26/h5-24H,1-4H3
• InChIKey: FFGBSVZUDYKFCH-UHFFFAOYSA-N
• XLogP: 9.21
• TPSA: 57.13 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.58
LogP ≤ 5	9.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazine?

The IUPAC name of 2,4-diphenyl-6-[3-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazine (CID 158014089) is 2,4-diphenyl-6-[3-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazine.

What is the SMILES notation for 2,4-diphenyl-6-[3-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazine?

The canonical SMILES for 2,4-diphenyl-6-[3-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazine is CC1(C)OB(c2ccc3sc4c(-c5cccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c5)cccc4c3c2)OC1(C)C.

What is the InChIKey of 2,4-diphenyl-6-[3-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazine?

The InChIKey is FFGBSVZUDYKFCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H32BN3O2S/c1-38(2)39(3,4)45-40(44-38)29-21-22-33-32(24-29)31-20-12-19-30(34(31)46-33)27-17-11-18-28(23-27)37-42-35(25-13-7-5-8-14-25)41-36(43-37)26-15-9-6-10-16-26/h5-24H,1-4H3.

What are the key properties of 2,4-diphenyl-6-[3-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazine?

2,4-diphenyl-6-[3-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazine has a molecular weight of 617.58 g/mol, XLogP of 9.21, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-diphenyl-6-[3-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazine is sourced from PubChem (CID 158014089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).