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

C49H27N5O2S — CID 152851071

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

4-[9-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 152851071) has the molecular formula C49H27N5O2S and a molecular weight of 749.86 g/mol. Its IUPAC name is 4-[9-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 4-[9-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
• PubChem CID: 152851071
• Molecular Formula: C49H27N5O2S
• Molecular Weight: 749.86 g/mol
• Exact Mass: 749.19
• IUPAC Name: 4-[9-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
• SMILES: c1ccc(-c2nc(-c3ccc4oc5ccccc5c4c3)nc(-c3cccc4oc5cc(-c6nc(-c7ccccc7)nc7c6sc6ccccc67)ccc5c34)n2)cc1
• InChI: InChI=1S/C49H27N5O2S/c1-3-12-28(13-4-1)46-50-43(45-44(51-46)34-17-8-10-21-41(34)57-45)30-22-24-33-40(27-30)56-39-20-11-18-35(42(33)39)49-53-47(29-14-5-2-6-15-29)52-48(54-49)31-23-25-38-36(26-31)32-16-7-9-19-37(32)55-38/h1-27H
• InChIKey: TVJKUGZJDFAWGD-UHFFFAOYSA-N
• XLogP: 13.16
• TPSA: 90.73 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.86
LogP ≤ 5	13.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-[9-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine (CID 152851071) is 4-[9-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine.

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

The canonical SMILES for 4-[9-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-c2nc(-c3ccc4oc5ccccc5c4c3)nc(-c3cccc4oc5cc(-c6nc(-c7ccccc7)nc7c6sc6ccccc67)ccc5c34)n2)cc1.

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

The InChIKey is TVJKUGZJDFAWGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H27N5O2S/c1-3-12-28(13-4-1)46-50-43(45-44(51-46)34-17-8-10-21-41(34)57-45)30-22-24-33-40(27-30)56-39-20-11-18-35(42(33)39)49-53-47(29-14-5-2-6-15-29)52-48(54-49)31-23-25-38-36(26-31)32-16-7-9-19-37(32)55-38/h1-27H.

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

4-[9-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 749.86 g/mol, XLogP of 13.16, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[9-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 152851071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).