2-(10-naphthalen-1-ylanthracen-9-yl)-[1]benzothiolo[2,3-g][1]benzofuran

C38H22OS — CID 176744318

About 2-(10-naphthalen-1-ylanthracen-9-yl)-[1]benzothiolo[2,3-g][1]benzofuran

2-(10-naphthalen-1-ylanthracen-9-yl)-[1]benzothiolo[2,3-g][1]benzofuran (PubChem CID 176744318) has the molecular formula C38H22OS and a molecular weight of 526.66 g/mol. Its IUPAC name is 2-(10-naphthalen-1-ylanthracen-9-yl)-[1]benzothiolo[2,3-g][1]benzofuran.

Molecular Properties

• Compound Name: 2-(10-naphthalen-1-ylanthracen-9-yl)-[1]benzothiolo[2,3-g][1]benzofuran
• PubChem CID: 176744318
• Molecular Formula: C38H22OS
• Molecular Weight: 526.66 g/mol
• Exact Mass: 526.14
• IUPAC Name: 2-(10-naphthalen-1-ylanthracen-9-yl)-[1]benzothiolo[2,3-g][1]benzofuran
• SMILES: c1ccc2c(-c3c4ccccc4c(-c4cc5ccc6sc7ccccc7c6c5o4)c4ccccc34)cccc2c1
• InChI: InChI=1S/C38H22OS/c1-2-12-25-23(10-1)11-9-18-26(25)35-27-13-3-5-15-29(27)36(30-16-6-4-14-28(30)35)32-22-24-20-21-34-37(38(24)39-32)31-17-7-8-19-33(31)40-34/h1-22H
• InChIKey: XBMLNUGENVAPEH-UHFFFAOYSA-N
• XLogP: 11.59
• TPSA: 13.14 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.66
LogP ≤ 5	11.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(10-naphthalen-1-ylanthracen-9-yl)-[1]benzothiolo[2,3-g][1]benzofuran?

The IUPAC name of 2-(10-naphthalen-1-ylanthracen-9-yl)-[1]benzothiolo[2,3-g][1]benzofuran (CID 176744318) is 2-(10-naphthalen-1-ylanthracen-9-yl)-[1]benzothiolo[2,3-g][1]benzofuran.

What is the SMILES notation for 2-(10-naphthalen-1-ylanthracen-9-yl)-[1]benzothiolo[2,3-g][1]benzofuran?

The canonical SMILES for 2-(10-naphthalen-1-ylanthracen-9-yl)-[1]benzothiolo[2,3-g][1]benzofuran is c1ccc2c(-c3c4ccccc4c(-c4cc5ccc6sc7ccccc7c6c5o4)c4ccccc34)cccc2c1.

What is the InChIKey of 2-(10-naphthalen-1-ylanthracen-9-yl)-[1]benzothiolo[2,3-g][1]benzofuran?

The InChIKey is XBMLNUGENVAPEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H22OS/c1-2-12-25-23(10-1)11-9-18-26(25)35-27-13-3-5-15-29(27)36(30-16-6-4-14-28(30)35)32-22-24-20-21-34-37(38(24)39-32)31-17-7-8-19-33(31)40-34/h1-22H.

What are the key properties of 2-(10-naphthalen-1-ylanthracen-9-yl)-[1]benzothiolo[2,3-g][1]benzofuran?

2-(10-naphthalen-1-ylanthracen-9-yl)-[1]benzothiolo[2,3-g][1]benzofuran has a molecular weight of 526.66 g/mol, XLogP of 11.59, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(10-naphthalen-1-ylanthracen-9-yl)-[1]benzothiolo[2,3-g][1]benzofuran is sourced from PubChem (CID 176744318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).