2-[3-[6-(4-dibenzothiophen-2-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,10-phenanthroline

C46H28N4S — CID 90050125

About 2-[3-[6-(4-dibenzothiophen-2-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,10-phenanthroline

2-[3-[6-(4-dibenzothiophen-2-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,10-phenanthroline (PubChem CID 90050125) has the molecular formula C46H28N4S and a molecular weight of 668.83 g/mol. Its IUPAC name is 2-[3-[6-(4-dibenzothiophen-2-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,10-phenanthroline.

Molecular Properties

• Compound Name: 2-[3-[6-(4-dibenzothiophen-2-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,10-phenanthroline
• PubChem CID: 90050125
• Molecular Formula: C46H28N4S
• Molecular Weight: 668.83 g/mol
• Exact Mass: 668.20
• IUPAC Name: 2-[3-[6-(4-dibenzothiophen-2-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,10-phenanthroline
• SMILES: c1ccc(-c2nc(-c3ccc(-c4ccc5sc6ccccc6c5c4)cc3)cc(-c3cccc(-c4ccc5ccc6cccnc6c5n4)c3)n2)cc1
• InChI: InChI=1S/C46H28N4S/c1-2-8-33(9-3-1)46-49-40(30-17-15-29(16-18-30)34-22-24-43-38(27-34)37-13-4-5-14-42(37)51-43)28-41(50-46)36-11-6-10-35(26-36)39-23-21-32-20-19-31-12-7-25-47-44(31)45(32)48-39/h1-28H
• InChIKey: PROUAEOIGJQDQR-UHFFFAOYSA-N
• XLogP: 12.28
• TPSA: 51.56 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.83
LogP ≤ 5	12.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[6-(4-dibenzothiophen-2-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,10-phenanthroline?

The IUPAC name of 2-[3-[6-(4-dibenzothiophen-2-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,10-phenanthroline (CID 90050125) is 2-[3-[6-(4-dibenzothiophen-2-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,10-phenanthroline.

What is the SMILES notation for 2-[3-[6-(4-dibenzothiophen-2-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,10-phenanthroline?

The canonical SMILES for 2-[3-[6-(4-dibenzothiophen-2-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,10-phenanthroline is c1ccc(-c2nc(-c3ccc(-c4ccc5sc6ccccc6c5c4)cc3)cc(-c3cccc(-c4ccc5ccc6cccnc6c5n4)c3)n2)cc1.

What is the InChIKey of 2-[3-[6-(4-dibenzothiophen-2-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,10-phenanthroline?

The InChIKey is PROUAEOIGJQDQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N4S/c1-2-8-33(9-3-1)46-49-40(30-17-15-29(16-18-30)34-22-24-43-38(27-34)37-13-4-5-14-42(37)51-43)28-41(50-46)36-11-6-10-35(26-36)39-23-21-32-20-19-31-12-7-25-47-44(31)45(32)48-39/h1-28H.

What are the key properties of 2-[3-[6-(4-dibenzothiophen-2-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,10-phenanthroline?

2-[3-[6-(4-dibenzothiophen-2-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,10-phenanthroline has a molecular weight of 668.83 g/mol, XLogP of 12.28, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[6-(4-dibenzothiophen-2-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,10-phenanthroline is sourced from PubChem (CID 90050125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).