4-[2-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-2'-yl]benzonitrile

C54H33N3S — CID 139476222

About 4-[2-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-2'-yl]benzonitrile

4-[2-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-2'-yl]benzonitrile (PubChem CID 139476222) has the molecular formula C54H33N3S and a molecular weight of 755.95 g/mol. Its IUPAC name is 4-[2-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-2'-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[2-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-2'-yl]benzonitrile
• PubChem CID: 139476222
• Molecular Formula: C54H33N3S
• Molecular Weight: 755.95 g/mol
• Exact Mass: 755.24
• IUPAC Name: 4-[2-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-2'-yl]benzonitrile
• SMILES: N#Cc1ccc(-c2ccc3c(c2)C2(c4ccccc4S3)c3ccccc3-c3ccc(-c4ccc(-c5nc(-c6ccccc6)cc(-c6ccccc6)n5)cc4)cc32)cc1
• InChI: InChI=1S/C54H33N3S/c55-34-35-19-21-36(22-20-35)42-28-30-52-48(32-42)54(46-17-9-10-18-51(46)58-52)45-16-8-7-15-43(45)44-29-27-41(31-47(44)54)37-23-25-40(26-24-37)53-56-49(38-11-3-1-4-12-38)33-50(57-53)39-13-5-2-6-14-39/h1-33H
• InChIKey: UFOKOPAXURTOMI-UHFFFAOYSA-N
• XLogP: 13.51
• TPSA: 49.57 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.95
LogP ≤ 5	13.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-2'-yl]benzonitrile?

The IUPAC name of 4-[2-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-2'-yl]benzonitrile (CID 139476222) is 4-[2-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-2'-yl]benzonitrile.

What is the SMILES notation for 4-[2-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-2'-yl]benzonitrile?

The canonical SMILES for 4-[2-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-2'-yl]benzonitrile is N#Cc1ccc(-c2ccc3c(c2)C2(c4ccccc4S3)c3ccccc3-c3ccc(-c4ccc(-c5nc(-c6ccccc6)cc(-c6ccccc6)n5)cc4)cc32)cc1.

What is the InChIKey of 4-[2-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-2'-yl]benzonitrile?

The InChIKey is UFOKOPAXURTOMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H33N3S/c55-34-35-19-21-36(22-20-35)42-28-30-52-48(32-42)54(46-17-9-10-18-51(46)58-52)45-16-8-7-15-43(45)44-29-27-41(31-47(44)54)37-23-25-40(26-24-37)53-56-49(38-11-3-1-4-12-38)33-50(57-53)39-13-5-2-6-14-39/h1-33H.

What are the key properties of 4-[2-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-2'-yl]benzonitrile?

4-[2-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-2'-yl]benzonitrile has a molecular weight of 755.95 g/mol, XLogP of 13.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-2'-yl]benzonitrile is sourced from PubChem (CID 139476222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).