8-(10-naphthalen-1-ylanthracen-9-yl)-[1]benzothiolo[2,3-g][1]benzofuran

C38H22OS — CID 176745707

About 8-(10-naphthalen-1-ylanthracen-9-yl)-[1]benzothiolo[2,3-g][1]benzofuran

8-(10-naphthalen-1-ylanthracen-9-yl)-[1]benzothiolo[2,3-g][1]benzofuran (PubChem CID 176745707) has the molecular formula C38H22OS and a molecular weight of 526.66 g/mol. Its IUPAC name is 8-(10-naphthalen-1-ylanthracen-9-yl)-[1]benzothiolo[2,3-g][1]benzofuran.

Molecular Properties

• Compound Name: 8-(10-naphthalen-1-ylanthracen-9-yl)-[1]benzothiolo[2,3-g][1]benzofuran
• PubChem CID: 176745707
• Molecular Formula: C38H22OS
• Molecular Weight: 526.66 g/mol
• Exact Mass: 526.14
• IUPAC Name: 8-(10-naphthalen-1-ylanthracen-9-yl)-[1]benzothiolo[2,3-g][1]benzofuran
• SMILES: c1ccc2c(-c3c4ccccc4c(-c4ccc5c(c4)sc4ccc6ccoc6c45)c4ccccc34)cccc2c1
• InChI: InChI=1S/C38H22OS/c1-2-10-26-23(8-1)9-7-15-27(26)36-30-13-5-3-11-28(30)35(29-12-4-6-14-31(29)36)25-16-18-32-34(22-25)40-33-19-17-24-20-21-39-38(24)37(32)33/h1-22H
• InChIKey: MZBNKEISOGKVNH-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 8-(10-naphthalen-1-ylanthracen-9-yl)-[1]benzothiolo[2,3-g][1]benzofuran?

The IUPAC name of 8-(10-naphthalen-1-ylanthracen-9-yl)-[1]benzothiolo[2,3-g][1]benzofuran (CID 176745707) is 8-(10-naphthalen-1-ylanthracen-9-yl)-[1]benzothiolo[2,3-g][1]benzofuran.

What is the SMILES notation for 8-(10-naphthalen-1-ylanthracen-9-yl)-[1]benzothiolo[2,3-g][1]benzofuran?

The canonical SMILES for 8-(10-naphthalen-1-ylanthracen-9-yl)-[1]benzothiolo[2,3-g][1]benzofuran is c1ccc2c(-c3c4ccccc4c(-c4ccc5c(c4)sc4ccc6ccoc6c45)c4ccccc34)cccc2c1.

What is the InChIKey of 8-(10-naphthalen-1-ylanthracen-9-yl)-[1]benzothiolo[2,3-g][1]benzofuran?

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

What are the key properties of 8-(10-naphthalen-1-ylanthracen-9-yl)-[1]benzothiolo[2,3-g][1]benzofuran?

8-(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 8-(10-naphthalen-1-ylanthracen-9-yl)-[1]benzothiolo[2,3-g][1]benzofuran is sourced from PubChem (CID 176745707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).