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

C53H31N3OS — CID 163516830

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

6-[4-[6-(3-dibenzothiophen-4-ylnaphthalen-2-yl)-2-phenylpyrimidin-4-yl]phenyl]-[1]benzofuro[3,2-c]quinoline (PubChem CID 163516830) has the molecular formula C53H31N3OS and a molecular weight of 757.92 g/mol. Its IUPAC name is 6-[4-[6-(3-dibenzothiophen-4-ylnaphthalen-2-yl)-2-phenylpyrimidin-4-yl]phenyl]-[1]benzofuro[3,2-c]quinoline.

Molecular Properties

• Compound Name: 6-[4-[6-(3-dibenzothiophen-4-ylnaphthalen-2-yl)-2-phenylpyrimidin-4-yl]phenyl]-[1]benzofuro[3,2-c]quinoline
• PubChem CID: 163516830
• Molecular Formula: C53H31N3OS
• Molecular Weight: 757.92 g/mol
• Exact Mass: 757.22
• IUPAC Name: 6-[4-[6-(3-dibenzothiophen-4-ylnaphthalen-2-yl)-2-phenylpyrimidin-4-yl]phenyl]-[1]benzofuro[3,2-c]quinoline
• SMILES: c1ccc(-c2nc(-c3ccc(-c4nc5ccccc5c5oc6ccccc6c45)cc3)cc(-c3cc4ccccc4cc3-c3cccc4c3sc3ccccc34)n2)cc1
• InChI: InChI=1S/C53H31N3OS/c1-2-13-34(14-3-1)53-55-45(32-25-27-33(28-26-32)50-49-41-19-7-10-23-47(41)57-51(49)40-18-6-9-22-44(40)54-50)31-46(56-53)43-30-36-16-5-4-15-35(36)29-42(43)39-21-12-20-38-37-17-8-11-24-48(37)58-52(38)39/h1-31H
• InChIKey: INDXVIIHPXIQFD-UHFFFAOYSA-N
• XLogP: 14.78
• TPSA: 51.81 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.92
LogP ≤ 5	14.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 6-[4-[6-(3-dibenzothiophen-4-ylnaphthalen-2-yl)-2-phenylpyrimidin-4-yl]phenyl]-[1]benzofuro[3,2-c]quinoline (CID 163516830) is 6-[4-[6-(3-dibenzothiophen-4-ylnaphthalen-2-yl)-2-phenylpyrimidin-4-yl]phenyl]-[1]benzofuro[3,2-c]quinoline.

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

The canonical SMILES for 6-[4-[6-(3-dibenzothiophen-4-ylnaphthalen-2-yl)-2-phenylpyrimidin-4-yl]phenyl]-[1]benzofuro[3,2-c]quinoline is c1ccc(-c2nc(-c3ccc(-c4nc5ccccc5c5oc6ccccc6c45)cc3)cc(-c3cc4ccccc4cc3-c3cccc4c3sc3ccccc34)n2)cc1.

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

The InChIKey is INDXVIIHPXIQFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H31N3OS/c1-2-13-34(14-3-1)53-55-45(32-25-27-33(28-26-32)50-49-41-19-7-10-23-47(41)57-51(49)40-18-6-9-22-44(40)54-50)31-46(56-53)43-30-36-16-5-4-15-35(36)29-42(43)39-21-12-20-38-37-17-8-11-24-48(37)58-52(38)39/h1-31H.

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

6-[4-[6-(3-dibenzothiophen-4-ylnaphthalen-2-yl)-2-phenylpyrimidin-4-yl]phenyl]-[1]benzofuro[3,2-c]quinoline has a molecular weight of 757.92 g/mol, XLogP of 14.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[6-(3-dibenzothiophen-4-ylnaphthalen-2-yl)-2-phenylpyrimidin-4-yl]phenyl]-[1]benzofuro[3,2-c]quinoline is sourced from PubChem (CID 163516830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).