4-[4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-2'-yl]phenyl]benzonitrile

C53H32N4S — CID 139476204

About 4-[4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-2'-yl]phenyl]benzonitrile

4-[4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-2'-yl]phenyl]benzonitrile (PubChem CID 139476204) has the molecular formula C53H32N4S and a molecular weight of 756.93 g/mol. Its IUPAC name is 4-[4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-2'-yl]phenyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-2'-yl]phenyl]benzonitrile
• PubChem CID: 139476204
• Molecular Formula: C53H32N4S
• Molecular Weight: 756.93 g/mol
• Exact Mass: 756.23
• IUPAC Name: 4-[4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-2'-yl]phenyl]benzonitrile
• SMILES: N#Cc1ccc(-c2ccc(-c3ccc4c(c3)C3(c5ccccc5S4)c4ccccc4-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc43)cc2)cc1
• InChI: InChI=1S/C53H32N4S/c54-33-34-19-21-35(22-20-34)36-23-25-37(26-24-36)40-28-30-49-47(31-40)53(45-17-9-10-18-48(45)58-49)44-16-8-7-15-42(44)43-29-27-41(32-46(43)53)52-56-50(38-11-3-1-4-12-38)55-51(57-52)39-13-5-2-6-14-39/h1-32H
• InChIKey: SCKHCPZVKIVTAG-UHFFFAOYSA-N
• XLogP: 12.91
• TPSA: 62.46 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.93
LogP ≤ 5	12.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-2'-yl]phenyl]benzonitrile?

The IUPAC name of 4-[4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-2'-yl]phenyl]benzonitrile (CID 139476204) is 4-[4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-2'-yl]phenyl]benzonitrile.

What is the SMILES notation for 4-[4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-2'-yl]phenyl]benzonitrile?

The canonical SMILES for 4-[4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-2'-yl]phenyl]benzonitrile is N#Cc1ccc(-c2ccc(-c3ccc4c(c3)C3(c5ccccc5S4)c4ccccc4-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc43)cc2)cc1.

What is the InChIKey of 4-[4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-2'-yl]phenyl]benzonitrile?

The InChIKey is SCKHCPZVKIVTAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H32N4S/c54-33-34-19-21-35(22-20-34)36-23-25-37(26-24-36)40-28-30-49-47(31-40)53(45-17-9-10-18-48(45)58-49)44-16-8-7-15-42(44)43-29-27-41(32-46(43)53)52-56-50(38-11-3-1-4-12-38)55-51(57-52)39-13-5-2-6-14-39/h1-32H.

What are the key properties of 4-[4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-2'-yl]phenyl]benzonitrile?

4-[4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-2'-yl]phenyl]benzonitrile has a molecular weight of 756.93 g/mol, XLogP of 12.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-2'-yl]phenyl]benzonitrile is sourced from PubChem (CID 139476204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).