4-(3-dibenzothiophen-4-yl-5-naphthalen-2-ylphenyl)-2-phenyl-6-(3-pyridin-2-ylphenyl)pyrimidine

C49H31N3S — CID 171583138

About 4-(3-dibenzothiophen-4-yl-5-naphthalen-2-ylphenyl)-2-phenyl-6-(3-pyridin-2-ylphenyl)pyrimidine

4-(3-dibenzothiophen-4-yl-5-naphthalen-2-ylphenyl)-2-phenyl-6-(3-pyridin-2-ylphenyl)pyrimidine (PubChem CID 171583138) has the molecular formula C49H31N3S and a molecular weight of 693.88 g/mol. Its IUPAC name is 4-(3-dibenzothiophen-4-yl-5-naphthalen-2-ylphenyl)-2-phenyl-6-(3-pyridin-2-ylphenyl)pyrimidine.

Molecular Properties

• Compound Name: 4-(3-dibenzothiophen-4-yl-5-naphthalen-2-ylphenyl)-2-phenyl-6-(3-pyridin-2-ylphenyl)pyrimidine
• PubChem CID: 171583138
• Molecular Formula: C49H31N3S
• Molecular Weight: 693.88 g/mol
• Exact Mass: 693.22
• IUPAC Name: 4-(3-dibenzothiophen-4-yl-5-naphthalen-2-ylphenyl)-2-phenyl-6-(3-pyridin-2-ylphenyl)pyrimidine
• SMILES: c1ccc(-c2nc(-c3cccc(-c4ccccn4)c3)cc(-c3cc(-c4ccc5ccccc5c4)cc(-c4cccc5c4sc4ccccc45)c3)n2)cc1
• InChI: InChI=1S/C49H31N3S/c1-2-13-33(14-3-1)49-51-45(37-17-10-16-36(27-37)44-21-8-9-25-50-44)31-46(52-49)40-29-38(35-24-23-32-12-4-5-15-34(32)26-35)28-39(30-40)41-19-11-20-43-42-18-6-7-22-47(42)53-48(41)43/h1-31H
• InChIKey: PSRKOTHCUKHGRA-UHFFFAOYSA-N
• XLogP: 13.39
• TPSA: 38.67 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.88
LogP ≤ 5	13.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-(3-dibenzothiophen-4-yl-5-naphthalen-2-ylphenyl)-2-phenyl-6-(3-pyridin-2-ylphenyl)pyrimidine?

The IUPAC name of 4-(3-dibenzothiophen-4-yl-5-naphthalen-2-ylphenyl)-2-phenyl-6-(3-pyridin-2-ylphenyl)pyrimidine (CID 171583138) is 4-(3-dibenzothiophen-4-yl-5-naphthalen-2-ylphenyl)-2-phenyl-6-(3-pyridin-2-ylphenyl)pyrimidine.

What is the SMILES notation for 4-(3-dibenzothiophen-4-yl-5-naphthalen-2-ylphenyl)-2-phenyl-6-(3-pyridin-2-ylphenyl)pyrimidine?

The canonical SMILES for 4-(3-dibenzothiophen-4-yl-5-naphthalen-2-ylphenyl)-2-phenyl-6-(3-pyridin-2-ylphenyl)pyrimidine is c1ccc(-c2nc(-c3cccc(-c4ccccn4)c3)cc(-c3cc(-c4ccc5ccccc5c4)cc(-c4cccc5c4sc4ccccc45)c3)n2)cc1.

What is the InChIKey of 4-(3-dibenzothiophen-4-yl-5-naphthalen-2-ylphenyl)-2-phenyl-6-(3-pyridin-2-ylphenyl)pyrimidine?

The InChIKey is PSRKOTHCUKHGRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H31N3S/c1-2-13-33(14-3-1)49-51-45(37-17-10-16-36(27-37)44-21-8-9-25-50-44)31-46(52-49)40-29-38(35-24-23-32-12-4-5-15-34(32)26-35)28-39(30-40)41-19-11-20-43-42-18-6-7-22-47(42)53-48(41)43/h1-31H.

What are the key properties of 4-(3-dibenzothiophen-4-yl-5-naphthalen-2-ylphenyl)-2-phenyl-6-(3-pyridin-2-ylphenyl)pyrimidine?

4-(3-dibenzothiophen-4-yl-5-naphthalen-2-ylphenyl)-2-phenyl-6-(3-pyridin-2-ylphenyl)pyrimidine has a molecular weight of 693.88 g/mol, XLogP of 13.39, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-dibenzothiophen-4-yl-5-naphthalen-2-ylphenyl)-2-phenyl-6-(3-pyridin-2-ylphenyl)pyrimidine is sourced from PubChem (CID 171583138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).