4-dibenzothiophen-4-yl-2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine

C49H27N5OS2 — CID 153309385

About 4-dibenzothiophen-4-yl-2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine

4-dibenzothiophen-4-yl-2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 153309385) has the molecular formula C49H27N5OS2 and a molecular weight of 765.92 g/mol. Its IUPAC name is 4-dibenzothiophen-4-yl-2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 4-dibenzothiophen-4-yl-2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine
• PubChem CID: 153309385
• Molecular Formula: C49H27N5OS2
• Molecular Weight: 765.92 g/mol
• Exact Mass: 765.17
• IUPAC Name: 4-dibenzothiophen-4-yl-2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4oc5cccc(-c6nc(-c7cccc8c7sc7ccccc78)c7sc8ccccc8c7n6)c5c34)n2)cc1
• InChI: InChI=1S/C49H27N5OS2/c1-3-14-28(15-4-1)46-52-47(29-16-5-2-6-17-29)54-49(53-46)34-22-13-25-37-41(34)40-33(21-12-24-36(40)55-37)48-50-42-32-19-8-10-27-39(32)57-45(42)43(51-48)35-23-11-20-31-30-18-7-9-26-38(30)56-44(31)35/h1-27H
• InChIKey: FYPYVIQBIJFSQN-UHFFFAOYSA-N
• XLogP: 13.63
• TPSA: 77.59 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.92
LogP ≤ 5	13.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-dibenzothiophen-4-yl-2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine?

The IUPAC name of 4-dibenzothiophen-4-yl-2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine (CID 153309385) is 4-dibenzothiophen-4-yl-2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine.

What is the SMILES notation for 4-dibenzothiophen-4-yl-2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine?

The canonical SMILES for 4-dibenzothiophen-4-yl-2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4oc5cccc(-c6nc(-c7cccc8c7sc7ccccc78)c7sc8ccccc8c7n6)c5c34)n2)cc1.

What is the InChIKey of 4-dibenzothiophen-4-yl-2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine?

The InChIKey is FYPYVIQBIJFSQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H27N5OS2/c1-3-14-28(15-4-1)46-52-47(29-16-5-2-6-17-29)54-49(53-46)34-22-13-25-37-41(34)40-33(21-12-24-36(40)55-37)48-50-42-32-19-8-10-27-39(32)57-45(42)43(51-48)35-23-11-20-31-30-18-7-9-26-38(30)56-44(31)35/h1-27H.

What are the key properties of 4-dibenzothiophen-4-yl-2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine?

4-dibenzothiophen-4-yl-2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 765.92 g/mol, XLogP of 13.63, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-dibenzothiophen-4-yl-2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 153309385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).