2-[7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-2-yl]benzonitrile

C53H32N4S — CID 146362205

About 2-[7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-2-yl]benzonitrile

2-[7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-2-yl]benzonitrile (PubChem CID 146362205) has the molecular formula C53H32N4S and a molecular weight of 756.93 g/mol. Its IUPAC name is 2-[7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-[7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-2-yl]benzonitrile
• PubChem CID: 146362205
• Molecular Formula: C53H32N4S
• Molecular Weight: 756.93 g/mol
• Exact Mass: 756.23
• IUPAC Name: 2-[7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-2-yl]benzonitrile
• SMILES: N#Cc1ccccc1-c1ccc2c(c1)C1(c3ccccc3Sc3ccccc31)c1cc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)ccc1-2
• InChI: InChI=1S/C53H32N4S/c54-33-40-17-7-8-18-41(40)39-28-30-43-42-29-27-38(31-46(42)53(47(43)32-39)44-19-9-11-21-48(44)58-49-22-12-10-20-45(49)53)34-23-25-37(26-24-34)52-56-50(35-13-3-1-4-14-35)55-51(57-52)36-15-5-2-6-16-36/h1-32H
• InChIKey: YJRBMCBFIMXNES-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 2-[7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-2-yl]benzonitrile?

The IUPAC name of 2-[7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-2-yl]benzonitrile (CID 146362205) is 2-[7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-2-yl]benzonitrile.

What is the SMILES notation for 2-[7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-2-yl]benzonitrile?

The canonical SMILES for 2-[7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-2-yl]benzonitrile is N#Cc1ccccc1-c1ccc2c(c1)C1(c3ccccc3Sc3ccccc31)c1cc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)ccc1-2.

What is the InChIKey of 2-[7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-2-yl]benzonitrile?

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

What are the key properties of 2-[7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-2-yl]benzonitrile?

2-[7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-2-yl]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 2-[7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-2-yl]benzonitrile is sourced from PubChem (CID 146362205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).