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

C54H31N5S — CID 146362219

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

5-[4-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-2-yl]phenyl]benzene-1,3-dicarbonitrile (PubChem CID 146362219) has the molecular formula C54H31N5S and a molecular weight of 781.94 g/mol. Its IUPAC name is 5-[4-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-2-yl]phenyl]benzene-1,3-dicarbonitrile.

Molecular Properties

• Compound Name: 5-[4-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-2-yl]phenyl]benzene-1,3-dicarbonitrile
• PubChem CID: 146362219
• Molecular Formula: C54H31N5S
• Molecular Weight: 781.94 g/mol
• Exact Mass: 781.23
• IUPAC Name: 5-[4-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-2-yl]phenyl]benzene-1,3-dicarbonitrile
• SMILES: N#Cc1cc(C#N)cc(-c2ccc(-c3ccc4c(c3)C3(c5ccccc5Sc5ccccc53)c3cc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)ccc3-4)cc2)c1
• InChI: InChI=1S/C54H31N5S/c55-32-34-27-35(33-56)29-42(28-34)37-21-19-36(20-22-37)40-23-25-43-44-26-24-41(53-58-51(38-11-3-1-4-12-38)57-52(59-53)39-13-5-2-6-14-39)31-48(44)54(47(43)30-40)45-15-7-9-17-49(45)60-50-18-10-8-16-46(50)54/h1-31H
• InChIKey: IMKZVCRAOUYZIU-UHFFFAOYSA-N
• XLogP: 12.78
• TPSA: 86.25 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.94
LogP ≤ 5	12.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-[4-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-2-yl]phenyl]benzene-1,3-dicarbonitrile (CID 146362219) is 5-[4-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-2-yl]phenyl]benzene-1,3-dicarbonitrile.

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

The canonical SMILES for 5-[4-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-2-yl]phenyl]benzene-1,3-dicarbonitrile is N#Cc1cc(C#N)cc(-c2ccc(-c3ccc4c(c3)C3(c5ccccc5Sc5ccccc53)c3cc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)ccc3-4)cc2)c1.

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

The InChIKey is IMKZVCRAOUYZIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H31N5S/c55-32-34-27-35(33-56)29-42(28-34)37-21-19-36(20-22-37)40-23-25-43-44-26-24-41(53-58-51(38-11-3-1-4-12-38)57-52(59-53)39-13-5-2-6-14-39)31-48(44)54(47(43)30-40)45-15-7-9-17-49(45)60-50-18-10-8-16-46(50)54/h1-31H.

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

5-[4-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-2-yl]phenyl]benzene-1,3-dicarbonitrile has a molecular weight of 781.94 g/mol, XLogP of 12.78, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-2-yl]phenyl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 146362219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).