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

C49H27N5O2S — CID 155050043

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

2-[6-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 155050043) has the molecular formula C49H27N5O2S and a molecular weight of 749.86 g/mol. Its IUPAC name is 2-[6-(4-dibenzothiophen-4-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-[6-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine
• PubChem CID: 155050043
• Molecular Formula: C49H27N5O2S
• Molecular Weight: 749.86 g/mol
• Exact Mass: 749.19
• IUPAC Name: 2-[6-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine
• SMILES: c1ccc(-c2nc(-c3cccc4c3oc3ccc(-c5nc(-c6ccccc6)c6oc7ccccc7c6n5)cc34)nc(-c3cccc4c3sc3ccccc34)n2)cc1
• InChI: InChI=1S/C49H27N5O2S/c1-3-13-28(14-4-1)41-44-42(34-18-7-9-23-38(34)56-44)51-47(50-41)30-25-26-39-37(27-30)32-19-11-21-35(43(32)55-39)48-52-46(29-15-5-2-6-16-29)53-49(54-48)36-22-12-20-33-31-17-8-10-24-40(31)57-45(33)36/h1-27H
• InChIKey: BXYQXYBBKNEAJQ-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-[6-(4-dibenzothiophen-4-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-[6-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine (CID 155050043) is 2-[6-(4-dibenzothiophen-4-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-[6-(4-dibenzothiophen-4-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-[6-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine is c1ccc(-c2nc(-c3cccc4c3oc3ccc(-c5nc(-c6ccccc6)c6oc7ccccc7c6n5)cc34)nc(-c3cccc4c3sc3ccccc34)n2)cc1.

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

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

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

2-[6-(4-dibenzothiophen-4-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-[6-(4-dibenzothiophen-4-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 155050043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).