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

C49H27N5O2S — CID 147226268

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

2-[9-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 147226268) has the molecular formula C49H27N5O2S and a molecular weight of 749.86 g/mol. Its IUPAC name is 2-[9-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 2-[9-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine
• PubChem CID: 147226268
• Molecular Formula: C49H27N5O2S
• Molecular Weight: 749.86 g/mol
• Exact Mass: 749.19
• IUPAC Name: 2-[9-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine
• SMILES: c1ccc(-c2nc(-c3ccc4sc5ccccc5c4c3)nc(-c3cccc4oc5ccc(-c6nc(-c7ccccc7)c7oc8ccccc8c7n6)cc5c34)n2)cc1
• InChI: InChI=1S/C49H27N5O2S/c1-3-12-28(13-4-1)43-45-44(33-17-7-9-19-37(33)56-45)51-47(50-43)30-22-24-38-36(27-30)42-34(18-11-20-39(42)55-38)49-53-46(29-14-5-2-6-15-29)52-48(54-49)31-23-25-41-35(26-31)32-16-8-10-21-40(32)57-41/h1-27H
• InChIKey: CIAOSVWUQSGQNW-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-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine?

The IUPAC name of 2-[9-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine (CID 147226268) is 2-[9-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine.

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

The canonical SMILES for 2-[9-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine is c1ccc(-c2nc(-c3ccc4sc5ccccc5c4c3)nc(-c3cccc4oc5ccc(-c6nc(-c7ccccc7)c7oc8ccccc8c7n6)cc5c34)n2)cc1.

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

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

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

2-[9-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-2-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-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 147226268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).