8-[9-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-2,4-diphenyl-[1]benzofuro[3,2-d]pyrimidine

C55H31N5O3 — CID 170947083

About 8-[9-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-2,4-diphenyl-[1]benzofuro[3,2-d]pyrimidine

8-[9-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-2,4-diphenyl-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 170947083) has the molecular formula C55H31N5O3 and a molecular weight of 809.89 g/mol. Its IUPAC name is 8-[9-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-2,4-diphenyl-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 8-[9-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-2,4-diphenyl-[1]benzofuro[3,2-d]pyrimidine
• PubChem CID: 170947083
• Molecular Formula: C55H31N5O3
• Molecular Weight: 809.89 g/mol
• Exact Mass: 809.24
• IUPAC Name: 8-[9-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-2,4-diphenyl-[1]benzofuro[3,2-d]pyrimidine
• SMILES: c1ccc(-c2nc(-c3ccc4c(c3)oc3ccccc34)nc(-c3cccc4oc5ccc(-c6ccc7oc8c(-c9ccccc9)nc(-c9ccccc9)nc8c7c6)cc5c34)n2)cc1
• InChI: InChI=1S/C55H31N5O3/c1-4-13-32(14-5-1)49-51-50(57-52(56-49)33-15-6-2-7-16-33)42-30-36(25-28-45(42)63-51)35-24-27-44-41(29-35)48-40(20-12-22-46(48)61-44)55-59-53(34-17-8-3-9-18-34)58-54(60-55)37-23-26-39-38-19-10-11-21-43(38)62-47(39)31-37/h1-31H
• InChIKey: ORNLETASEGPVRU-UHFFFAOYSA-N
• XLogP: 14.36
• TPSA: 103.87 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.89
LogP ≤ 5	14.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 8-[9-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-2,4-diphenyl-[1]benzofuro[3,2-d]pyrimidine?

The IUPAC name of 8-[9-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-2,4-diphenyl-[1]benzofuro[3,2-d]pyrimidine (CID 170947083) is 8-[9-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-2,4-diphenyl-[1]benzofuro[3,2-d]pyrimidine.

What is the SMILES notation for 8-[9-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-2,4-diphenyl-[1]benzofuro[3,2-d]pyrimidine?

The canonical SMILES for 8-[9-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-2,4-diphenyl-[1]benzofuro[3,2-d]pyrimidine is c1ccc(-c2nc(-c3ccc4c(c3)oc3ccccc34)nc(-c3cccc4oc5ccc(-c6ccc7oc8c(-c9ccccc9)nc(-c9ccccc9)nc8c7c6)cc5c34)n2)cc1.

What is the InChIKey of 8-[9-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-2,4-diphenyl-[1]benzofuro[3,2-d]pyrimidine?

The InChIKey is ORNLETASEGPVRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H31N5O3/c1-4-13-32(14-5-1)49-51-50(57-52(56-49)33-15-6-2-7-16-33)42-30-36(25-28-45(42)63-51)35-24-27-44-41(29-35)48-40(20-12-22-46(48)61-44)55-59-53(34-17-8-3-9-18-34)58-54(60-55)37-23-26-39-38-19-10-11-21-43(38)62-47(39)31-37/h1-31H.

What are the key properties of 8-[9-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-2,4-diphenyl-[1]benzofuro[3,2-d]pyrimidine?

8-[9-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-2,4-diphenyl-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 809.89 g/mol, XLogP of 14.36, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[9-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-2,4-diphenyl-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 170947083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).