4-(1,1-dioxo-1-benzothiophen-2-yl)-N,N-diphenylaniline

C26H19NO2S — CID 132564809

About 4-(1,1-dioxo-1-benzothiophen-2-yl)-N,N-diphenylaniline

4-(1,1-dioxo-1-benzothiophen-2-yl)-N,N-diphenylaniline (PubChem CID 132564809) has the molecular formula C26H19NO2S and a molecular weight of 409.51 g/mol. Its IUPAC name is 4-(1,1-dioxo-1-benzothiophen-2-yl)-N,N-diphenylaniline.

Molecular Properties

• Compound Name: 4-(1,1-dioxo-1-benzothiophen-2-yl)-N,N-diphenylaniline
• PubChem CID: 132564809
• Molecular Formula: C26H19NO2S
• Molecular Weight: 409.51 g/mol
• Exact Mass: 409.11
• IUPAC Name: 4-(1,1-dioxo-1-benzothiophen-2-yl)-N,N-diphenylaniline
• SMILES: O=S1(=O)C(c2ccc(N(c3ccccc3)c3ccccc3)cc2)=Cc2ccccc21
• InChI: InChI=1S/C26H19NO2S/c28-30(29)25-14-8-7-9-21(25)19-26(30)20-15-17-24(18-16-20)27(22-10-3-1-4-11-22)23-12-5-2-6-13-23/h1-19H
• InChIKey: WDGVGVHOGAZIKP-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 37.38 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	409.51
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(1,1-dioxo-1-benzothiophen-2-yl)-N,N-diphenylaniline?

The IUPAC name of 4-(1,1-dioxo-1-benzothiophen-2-yl)-N,N-diphenylaniline (CID 132564809) is 4-(1,1-dioxo-1-benzothiophen-2-yl)-N,N-diphenylaniline.

What is the SMILES notation for 4-(1,1-dioxo-1-benzothiophen-2-yl)-N,N-diphenylaniline?

The canonical SMILES for 4-(1,1-dioxo-1-benzothiophen-2-yl)-N,N-diphenylaniline is O=S1(=O)C(c2ccc(N(c3ccccc3)c3ccccc3)cc2)=Cc2ccccc21.

What is the InChIKey of 4-(1,1-dioxo-1-benzothiophen-2-yl)-N,N-diphenylaniline?

The InChIKey is WDGVGVHOGAZIKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19NO2S/c28-30(29)25-14-8-7-9-21(25)19-26(30)20-15-17-24(18-16-20)27(22-10-3-1-4-11-22)23-12-5-2-6-13-23/h1-19H.

What are the key properties of 4-(1,1-dioxo-1-benzothiophen-2-yl)-N,N-diphenylaniline?

4-(1,1-dioxo-1-benzothiophen-2-yl)-N,N-diphenylaniline has a molecular weight of 409.51 g/mol, XLogP of 6.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1,1-dioxo-1-benzothiophen-2-yl)-N,N-diphenylaniline is sourced from PubChem (CID 132564809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).