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

C49H27N5O2S — CID 147777856

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

4-dibenzothiophen-3-yl-2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 147777856) has the molecular formula C49H27N5O2S and a molecular weight of 749.86 g/mol. Its IUPAC name is 4-dibenzothiophen-3-yl-2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 4-dibenzothiophen-3-yl-2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-[1]benzofuro[3,2-d]pyrimidine
• PubChem CID: 147777856
• Molecular Formula: C49H27N5O2S
• Molecular Weight: 749.86 g/mol
• Exact Mass: 749.19
• IUPAC Name: 4-dibenzothiophen-3-yl-2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-[1]benzofuro[3,2-d]pyrimidine
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4oc5ccc(-c6nc(-c7ccc8c(c7)sc7ccccc78)c7oc8ccccc8c7n6)cc5c34)n2)cc1
• InChI: InChI=1S/C49H27N5O2S/c1-3-12-28(13-4-1)46-52-47(29-14-5-2-6-15-29)54-49(53-46)35-18-11-20-39-42(35)36-26-31(23-25-38(36)55-39)48-50-43(45-44(51-48)34-17-7-9-19-37(34)56-45)30-22-24-33-32-16-8-10-21-40(32)57-41(33)27-30/h1-27H
• InChIKey: HHESWJAWPZJHHA-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-dibenzothiophen-3-yl-2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-[1]benzofuro[3,2-d]pyrimidine?

The IUPAC name of 4-dibenzothiophen-3-yl-2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-[1]benzofuro[3,2-d]pyrimidine (CID 147777856) is 4-dibenzothiophen-3-yl-2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-[1]benzofuro[3,2-d]pyrimidine.

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

The canonical SMILES for 4-dibenzothiophen-3-yl-2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-[1]benzofuro[3,2-d]pyrimidine is c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4oc5ccc(-c6nc(-c7ccc8c(c7)sc7ccccc78)c7oc8ccccc8c7n6)cc5c34)n2)cc1.

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

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

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

4-dibenzothiophen-3-yl-2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-[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 4-dibenzothiophen-3-yl-2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 147777856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).