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

C55H33N3OS — CID 148953478

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

4-[4-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-6-phenyl-[1]benzofuro[2,3-c]quinoline (PubChem CID 148953478) has the molecular formula C55H33N3OS and a molecular weight of 783.96 g/mol. Its IUPAC name is 4-[4-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-6-phenyl-[1]benzofuro[2,3-c]quinoline.

Molecular Properties

• Compound Name: 4-[4-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-6-phenyl-[1]benzofuro[2,3-c]quinoline
• PubChem CID: 148953478
• Molecular Formula: C55H33N3OS
• Molecular Weight: 783.96 g/mol
• Exact Mass: 783.23
• IUPAC Name: 4-[4-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-6-phenyl-[1]benzofuro[2,3-c]quinoline
• SMILES: c1ccc(-c2cc(-c3cccc(-c4cccc5c4sc4ccccc45)c3)nc(-c3ccc(-c4cccc5c4nc(-c4ccccc4)c4oc6ccccc6c45)cc3)n2)cc1
• InChI: InChI=1S/C55H33N3OS/c1-3-14-35(15-4-1)46-33-47(39-19-11-18-38(32-39)41-23-13-24-43-42-20-8-10-27-49(42)60-54(41)43)57-55(56-46)37-30-28-34(29-31-37)40-22-12-25-45-50-44-21-7-9-26-48(44)59-53(50)51(58-52(40)45)36-16-5-2-6-17-36/h1-33H
• InChIKey: PQJXQGYGNVVEOQ-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 4-[4-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-6-phenyl-[1]benzofuro[2,3-c]quinoline?

The IUPAC name of 4-[4-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-6-phenyl-[1]benzofuro[2,3-c]quinoline (CID 148953478) is 4-[4-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-6-phenyl-[1]benzofuro[2,3-c]quinoline.

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

The canonical SMILES for 4-[4-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-6-phenyl-[1]benzofuro[2,3-c]quinoline is c1ccc(-c2cc(-c3cccc(-c4cccc5c4sc4ccccc45)c3)nc(-c3ccc(-c4cccc5c4nc(-c4ccccc4)c4oc6ccccc6c45)cc3)n2)cc1.

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

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

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

4-[4-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-6-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 4-[4-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-6-phenyl-[1]benzofuro[2,3-c]quinoline is sourced from PubChem (CID 148953478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).