6-[4-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-1-phenyl-[1]benzofuro[2,3-c]quinoline

C55H33N3OS — CID 158269231

About 6-[4-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-1-phenyl-[1]benzofuro[2,3-c]quinoline

6-[4-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-1-phenyl-[1]benzofuro[2,3-c]quinoline (PubChem CID 158269231) has the molecular formula C55H33N3OS and a molecular weight of 783.96 g/mol. Its IUPAC name is 6-[4-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-1-phenyl-[1]benzofuro[2,3-c]quinoline.

Molecular Properties

• Compound Name: 6-[4-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-1-phenyl-[1]benzofuro[2,3-c]quinoline
• PubChem CID: 158269231
• Molecular Formula: C55H33N3OS
• Molecular Weight: 783.96 g/mol
• Exact Mass: 783.23
• IUPAC Name: 6-[4-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-1-phenyl-[1]benzofuro[2,3-c]quinoline
• SMILES: c1ccc(-c2cc(-c3cccc(-c4cccc5c4sc4ccccc45)c3)nc(-c3ccc(-c4nc5cccc(-c6ccccc6)c5c5c4oc4ccccc45)cc3)n2)cc1
• InChI: InChI=1S/C55H33N3OS/c1-3-14-34(15-4-1)40-22-13-25-45-50(40)51-44-21-7-9-26-48(44)59-53(51)52(56-45)36-28-30-37(31-29-36)55-57-46(35-16-5-2-6-17-35)33-47(58-55)39-19-11-18-38(32-39)41-23-12-24-43-42-20-8-10-27-49(42)60-54(41)43/h1-33H
• InChIKey: FEOPPVFNMITTAZ-UHFFFAOYSA-N
• XLogP: 15.29
• TPSA: 51.81 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.96
LogP ≤ 5	15.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-1-phenyl-[1]benzofuro[2,3-c]quinoline?

The IUPAC name of 6-[4-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-1-phenyl-[1]benzofuro[2,3-c]quinoline (CID 158269231) is 6-[4-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-1-phenyl-[1]benzofuro[2,3-c]quinoline.

What is the SMILES notation for 6-[4-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-1-phenyl-[1]benzofuro[2,3-c]quinoline?

The canonical SMILES for 6-[4-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-1-phenyl-[1]benzofuro[2,3-c]quinoline is c1ccc(-c2cc(-c3cccc(-c4cccc5c4sc4ccccc45)c3)nc(-c3ccc(-c4nc5cccc(-c6ccccc6)c5c5c4oc4ccccc45)cc3)n2)cc1.

What is the InChIKey of 6-[4-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-1-phenyl-[1]benzofuro[2,3-c]quinoline?

The InChIKey is FEOPPVFNMITTAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H33N3OS/c1-3-14-34(15-4-1)40-22-13-25-45-50(40)51-44-21-7-9-26-48(44)59-53(51)52(56-45)36-28-30-37(31-29-36)55-57-46(35-16-5-2-6-17-35)33-47(58-55)39-19-11-18-38(32-39)41-23-12-24-43-42-20-8-10-27-49(42)60-54(41)43/h1-33H.

What are the key properties of 6-[4-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-1-phenyl-[1]benzofuro[2,3-c]quinoline?

6-[4-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-1-phenyl-[1]benzofuro[2,3-c]quinoline has a molecular weight of 783.96 g/mol, XLogP of 15.29, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-1-phenyl-[1]benzofuro[2,3-c]quinoline is sourced from PubChem (CID 158269231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).