2-[6-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-1,3-benzoxazole

C₄₀H₂₂N₄O₂S — CID 146513479

About 2-[6-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-1,3-benzoxazole

2-[6-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-1,3-benzoxazole (PubChem CID 146513479) has the molecular formula C₄₀H₂₂N₄O₂S and a molecular weight of 622.71 g/mol. Its IUPAC name is 2-[6-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-1,3-benzoxazole.

Molecular Properties

• Compound Name: 2-[6-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-1,3-benzoxazole
• PubChem CID: 146513479
• Molecular Formula: C₄₀H₂₂N₄O₂S
• Molecular Weight: 622.71 g/mol
• Exact Mass: 622.15
• IUPAC Name: 2-[6-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-1,3-benzoxazole
• SMILES: c1ccc(-c2nc(-c3cccc4c3oc3c(-c5nc6ccccc6o5)cccc34)nc(-c3cccc4sc5ccccc5c34)n2)cc1
• InChI: InChI=1S/C40H22N4O2S/c1-2-11-23(12-3-1)37-42-38(27-16-10-22-33-34(27)26-13-4-7-21-32(26)47-33)44-39(43-37)28-17-8-14-24-25-15-9-18-29(36(25)46-35(24)28)40-41-30-19-5-6-20-31(30)45-40/h1-22H
• InChIKey: WDCMSPQYVJVTBB-UHFFFAOYSA-N
• XLogP: 10.95
• TPSA: 77.84 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.71
LogP ≤ 5	10.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-1,3-benzoxazole?

The IUPAC name of 2-[6-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-1,3-benzoxazole (CID 146513479) is 2-[6-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-1,3-benzoxazole.

What is the SMILES notation for 2-[6-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-1,3-benzoxazole?

The canonical SMILES for 2-[6-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-1,3-benzoxazole is c1ccc(-c2nc(-c3cccc4c3oc3c(-c5nc6ccccc6o5)cccc34)nc(-c3cccc4sc5ccccc5c34)n2)cc1.

What is the InChIKey of 2-[6-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-1,3-benzoxazole?

The InChIKey is WDCMSPQYVJVTBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H22N4O2S/c1-2-11-23(12-3-1)37-42-38(27-16-10-22-33-34(27)26-13-4-7-21-32(26)47-33)44-39(43-37)28-17-8-14-24-25-15-9-18-29(36(25)46-35(24)28)40-41-30-19-5-6-20-31(30)45-40/h1-22H.

What are the key properties of 2-[6-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-1,3-benzoxazole?

2-[6-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-1,3-benzoxazole has a molecular weight of 622.71 g/mol, XLogP of 10.95, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-1,3-benzoxazole is sourced from PubChem (CID 146513479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 146513479 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.