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

C55H31N5OS2 — CID 153309403

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

4-[9-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 153309403) has the molecular formula C55H31N5OS2 and a molecular weight of 842.02 g/mol. Its IUPAC name is 4-[9-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 4-[9-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine
• PubChem CID: 153309403
• Molecular Formula: C55H31N5OS2
• Molecular Weight: 842.02 g/mol
• Exact Mass: 841.20
• IUPAC Name: 4-[9-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine
• SMILES: c1ccc(-c2nc(-c3cccc(-c4cccc5c4sc4ccccc45)c3)nc(-c3cccc4sc5cc(-c6nc(-c7ccccc7)nc7c6oc6ccccc67)ccc5c34)n2)cc1
• InChI: InChI=1S/C55H31N5OS2/c1-3-14-32(15-4-1)52-56-48(50-49(57-52)40-21-7-9-25-43(40)61-50)35-28-29-41-46(31-35)62-45-27-13-24-42(47(41)45)55-59-53(33-16-5-2-6-17-33)58-54(60-55)36-19-11-18-34(30-36)37-22-12-23-39-38-20-8-10-26-44(38)63-51(37)39/h1-31H
• InChIKey: AJUBZBZTWBKNAW-UHFFFAOYSA-N
• XLogP: 15.30
• TPSA: 77.59 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	842.02
LogP ≤ 5	15.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-[9-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine (CID 153309403) is 4-[9-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine.

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

The canonical SMILES for 4-[9-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine is c1ccc(-c2nc(-c3cccc(-c4cccc5c4sc4ccccc45)c3)nc(-c3cccc4sc5cc(-c6nc(-c7ccccc7)nc7c6oc6ccccc67)ccc5c34)n2)cc1.

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

The InChIKey is AJUBZBZTWBKNAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H31N5OS2/c1-3-14-32(15-4-1)52-56-48(50-49(57-52)40-21-7-9-25-43(40)61-50)35-28-29-41-46(31-35)62-45-27-13-24-42(47(41)45)55-59-53(33-16-5-2-6-17-33)58-54(60-55)36-19-11-18-34(30-36)37-22-12-23-39-38-20-8-10-26-44(38)63-51(37)39/h1-31H.

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

4-[9-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 842.02 g/mol, XLogP of 15.30, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[9-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 153309403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).