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

C49H27N5O2S — CID 146962855

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

2-[9-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 146962855) has the molecular formula C49H27N5O2S and a molecular weight of 749.86 g/mol. Its IUPAC name is 2-[9-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 2-[9-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine
• PubChem CID: 146962855
• Molecular Formula: C49H27N5O2S
• Molecular Weight: 749.86 g/mol
• Exact Mass: 749.19
• IUPAC Name: 2-[9-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine
• SMILES: c1ccc(-c2nc(-c3cccc4oc5cc(-c6nc(-c7ccccc7)c7oc8ccccc8c7n6)ccc5c34)nc(-c3cccc4sc5ccccc5c34)n2)cc1
• InChI: InChI=1S/C49H27N5O2S/c1-3-13-28(14-4-1)43-45-44(32-17-7-9-21-36(32)56-45)51-47(50-43)30-25-26-31-38(27-30)55-37-22-11-19-34(41(31)37)48-52-46(29-15-5-2-6-16-29)53-49(54-48)35-20-12-24-40-42(35)33-18-8-10-23-39(33)57-40/h1-27H
• InChIKey: AKXRECPKFHBXCK-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 2-[9-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine?

The IUPAC name of 2-[9-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine (CID 146962855) is 2-[9-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine.

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

The canonical SMILES for 2-[9-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine is c1ccc(-c2nc(-c3cccc4oc5cc(-c6nc(-c7ccccc7)c7oc8ccccc8c7n6)ccc5c34)nc(-c3cccc4sc5ccccc5c34)n2)cc1.

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

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

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

2-[9-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-4-phenyl-[1]benzofuro[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 2-[9-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 146962855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).