1-[8-(2-dibenzothiophen-4-ylphenyl)-10H-indeno[1,2-b][1]benzofuran-10-yl]pyridin-1-ium

C38H24NOS+ — CID 164827871

About 1-[8-(2-dibenzothiophen-4-ylphenyl)-10H-indeno[1,2-b][1]benzofuran-10-yl]pyridin-1-ium

1-[8-(2-dibenzothiophen-4-ylphenyl)-10H-indeno[1,2-b][1]benzofuran-10-yl]pyridin-1-ium (PubChem CID 164827871) has the molecular formula C38H24NOS+ and a molecular weight of 542.68 g/mol. Its IUPAC name is 1-[8-(2-dibenzothiophen-4-ylphenyl)-10H-indeno[1,2-b][1]benzofuran-10-yl]pyridin-1-ium.

Molecular Properties

• Compound Name: 1-[8-(2-dibenzothiophen-4-ylphenyl)-10H-indeno[1,2-b][1]benzofuran-10-yl]pyridin-1-ium
• PubChem CID: 164827871
• Molecular Formula: C38H24NOS+
• Molecular Weight: 542.68 g/mol
• Exact Mass: 542.16
• IUPAC Name: 1-[8-(2-dibenzothiophen-4-ylphenyl)-10H-indeno[1,2-b][1]benzofuran-10-yl]pyridin-1-ium
• SMILES: c1cc[n+](C2c3ccccc3-c3oc4ccc(-c5ccccc5-c5cccc6c5sc5ccccc56)cc4c32)cc1
• InChI: InChI=1S/C38H24NOS/c1-8-21-39(22-9-1)36-28-14-4-5-15-29(28)37-35(36)32-23-24(19-20-33(32)40-37)25-11-2-3-12-26(25)30-16-10-17-31-27-13-6-7-18-34(27)41-38(30)31/h1-23,36H/q+1
• InChIKey: CTNSQXWZVQGVGD-UHFFFAOYSA-N
• XLogP: 10.04
• TPSA: 17.02 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.68
LogP ≤ 5	10.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[8-(2-dibenzothiophen-4-ylphenyl)-10H-indeno[1,2-b][1]benzofuran-10-yl]pyridin-1-ium?

The IUPAC name of 1-[8-(2-dibenzothiophen-4-ylphenyl)-10H-indeno[1,2-b][1]benzofuran-10-yl]pyridin-1-ium (CID 164827871) is 1-[8-(2-dibenzothiophen-4-ylphenyl)-10H-indeno[1,2-b][1]benzofuran-10-yl]pyridin-1-ium.

What is the SMILES notation for 1-[8-(2-dibenzothiophen-4-ylphenyl)-10H-indeno[1,2-b][1]benzofuran-10-yl]pyridin-1-ium?

The canonical SMILES for 1-[8-(2-dibenzothiophen-4-ylphenyl)-10H-indeno[1,2-b][1]benzofuran-10-yl]pyridin-1-ium is c1cc[n+](C2c3ccccc3-c3oc4ccc(-c5ccccc5-c5cccc6c5sc5ccccc56)cc4c32)cc1.

What is the InChIKey of 1-[8-(2-dibenzothiophen-4-ylphenyl)-10H-indeno[1,2-b][1]benzofuran-10-yl]pyridin-1-ium?

The InChIKey is CTNSQXWZVQGVGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H24NOS/c1-8-21-39(22-9-1)36-28-14-4-5-15-29(28)37-35(36)32-23-24(19-20-33(32)40-37)25-11-2-3-12-26(25)30-16-10-17-31-27-13-6-7-18-34(27)41-38(30)31/h1-23,36H/q+1.

What are the key properties of 1-[8-(2-dibenzothiophen-4-ylphenyl)-10H-indeno[1,2-b][1]benzofuran-10-yl]pyridin-1-ium?

1-[8-(2-dibenzothiophen-4-ylphenyl)-10H-indeno[1,2-b][1]benzofuran-10-yl]pyridin-1-ium has a molecular weight of 542.68 g/mol, XLogP of 10.04, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[8-(2-dibenzothiophen-4-ylphenyl)-10H-indeno[1,2-b][1]benzofuran-10-yl]pyridin-1-ium is sourced from PubChem (CID 164827871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).