4-[7'-(4-dibenzofuran-1-yl-6-phenylpyrimidin-2-yl)spiro[fluorene-9,9'-thioxanthene]-4'-yl]benzonitrile

C54H31N3OS — CID 139476052

About 4-[7'-(4-dibenzofuran-1-yl-6-phenylpyrimidin-2-yl)spiro[fluorene-9,9'-thioxanthene]-4'-yl]benzonitrile

4-[7'-(4-dibenzofuran-1-yl-6-phenylpyrimidin-2-yl)spiro[fluorene-9,9'-thioxanthene]-4'-yl]benzonitrile (PubChem CID 139476052) has the molecular formula C54H31N3OS and a molecular weight of 769.93 g/mol. Its IUPAC name is 4-[7'-(4-dibenzofuran-1-yl-6-phenylpyrimidin-2-yl)spiro[fluorene-9,9'-thioxanthene]-4'-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[7'-(4-dibenzofuran-1-yl-6-phenylpyrimidin-2-yl)spiro[fluorene-9,9'-thioxanthene]-4'-yl]benzonitrile
• PubChem CID: 139476052
• Molecular Formula: C54H31N3OS
• Molecular Weight: 769.93 g/mol
• Exact Mass: 769.22
• IUPAC Name: 4-[7'-(4-dibenzofuran-1-yl-6-phenylpyrimidin-2-yl)spiro[fluorene-9,9'-thioxanthene]-4'-yl]benzonitrile
• SMILES: N#Cc1ccc(-c2cccc3c2Sc2ccc(-c4nc(-c5ccccc5)cc(-c5cccc6oc7ccccc7c56)n4)cc2C32c3ccccc3-c3ccccc32)cc1
• InChI: InChI=1S/C54H31N3OS/c55-32-33-24-26-34(27-25-33)37-17-10-21-44-52(37)59-50-29-28-36(30-45(50)54(44)42-19-7-4-14-38(42)39-15-5-8-20-43(39)54)53-56-46(35-12-2-1-3-13-35)31-47(57-53)40-18-11-23-49-51(40)41-16-6-9-22-48(41)58-49/h1-31H
• InChIKey: BMGXPEDBIIBJGS-UHFFFAOYSA-N
• XLogP: 13.74
• TPSA: 62.71 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.93
LogP ≤ 5	13.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[7'-(4-dibenzofuran-1-yl-6-phenylpyrimidin-2-yl)spiro[fluorene-9,9'-thioxanthene]-4'-yl]benzonitrile?

The IUPAC name of 4-[7'-(4-dibenzofuran-1-yl-6-phenylpyrimidin-2-yl)spiro[fluorene-9,9'-thioxanthene]-4'-yl]benzonitrile (CID 139476052) is 4-[7'-(4-dibenzofuran-1-yl-6-phenylpyrimidin-2-yl)spiro[fluorene-9,9'-thioxanthene]-4'-yl]benzonitrile.

What is the SMILES notation for 4-[7'-(4-dibenzofuran-1-yl-6-phenylpyrimidin-2-yl)spiro[fluorene-9,9'-thioxanthene]-4'-yl]benzonitrile?

The canonical SMILES for 4-[7'-(4-dibenzofuran-1-yl-6-phenylpyrimidin-2-yl)spiro[fluorene-9,9'-thioxanthene]-4'-yl]benzonitrile is N#Cc1ccc(-c2cccc3c2Sc2ccc(-c4nc(-c5ccccc5)cc(-c5cccc6oc7ccccc7c56)n4)cc2C32c3ccccc3-c3ccccc32)cc1.

What is the InChIKey of 4-[7'-(4-dibenzofuran-1-yl-6-phenylpyrimidin-2-yl)spiro[fluorene-9,9'-thioxanthene]-4'-yl]benzonitrile?

The InChIKey is BMGXPEDBIIBJGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H31N3OS/c55-32-33-24-26-34(27-25-33)37-17-10-21-44-52(37)59-50-29-28-36(30-45(50)54(44)42-19-7-4-14-38(42)39-15-5-8-20-43(39)54)53-56-46(35-12-2-1-3-13-35)31-47(57-53)40-18-11-23-49-51(40)41-16-6-9-22-48(41)58-49/h1-31H.

What are the key properties of 4-[7'-(4-dibenzofuran-1-yl-6-phenylpyrimidin-2-yl)spiro[fluorene-9,9'-thioxanthene]-4'-yl]benzonitrile?

4-[7'-(4-dibenzofuran-1-yl-6-phenylpyrimidin-2-yl)spiro[fluorene-9,9'-thioxanthene]-4'-yl]benzonitrile has a molecular weight of 769.93 g/mol, XLogP of 13.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7'-(4-dibenzofuran-1-yl-6-phenylpyrimidin-2-yl)spiro[fluorene-9,9'-thioxanthene]-4'-yl]benzonitrile is sourced from PubChem (CID 139476052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).