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

C47H28N4S — CID 146362369

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

3-[7'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-2'-yl]benzonitrile (PubChem CID 146362369) has the molecular formula C47H28N4S and a molecular weight of 680.84 g/mol. Its IUPAC name is 3-[7'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-2'-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-[7'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-2'-yl]benzonitrile
• PubChem CID: 146362369
• Molecular Formula: C47H28N4S
• Molecular Weight: 680.84 g/mol
• Exact Mass: 680.20
• IUPAC Name: 3-[7'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-2'-yl]benzonitrile
• SMILES: N#Cc1cccc(-c2ccc3c(c2)C2(c4cc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)ccc4S3)c3ccccc3-c3ccccc32)c1
• InChI: InChI=1S/C47H28N4S/c48-29-30-12-11-17-33(26-30)34-22-24-42-40(27-34)47(38-20-9-7-18-36(38)37-19-8-10-21-39(37)47)41-28-35(23-25-43(41)52-42)46-50-44(31-13-3-1-4-14-31)49-45(51-46)32-15-5-2-6-16-32/h1-28H
• InChIKey: VHLUOCAVKPMSDY-UHFFFAOYSA-N
• XLogP: 11.24
• TPSA: 62.46 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.84
LogP ≤ 5	11.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[7'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-2'-yl]benzonitrile (CID 146362369) is 3-[7'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-2'-yl]benzonitrile.

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

The canonical SMILES for 3-[7'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-2'-yl]benzonitrile is N#Cc1cccc(-c2ccc3c(c2)C2(c4cc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)ccc4S3)c3ccccc3-c3ccccc32)c1.

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

The InChIKey is VHLUOCAVKPMSDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H28N4S/c48-29-30-12-11-17-33(26-30)34-22-24-42-40(27-34)47(38-20-9-7-18-36(38)37-19-8-10-21-39(37)47)41-28-35(23-25-43(41)52-42)46-50-44(31-13-3-1-4-14-31)49-45(51-46)32-15-5-2-6-16-32/h1-28H.

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

3-[7'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-2'-yl]benzonitrile has a molecular weight of 680.84 g/mol, XLogP of 11.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-2'-yl]benzonitrile is sourced from PubChem (CID 146362369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).