1-naphthalen-1-yl-4-(10-naphthalen-2-ylanthracen-9-yl)-[1]benzothiolo[3,2-e][1]benzothiole

C48H28S2 — CID 176744854

About 1-naphthalen-1-yl-4-(10-naphthalen-2-ylanthracen-9-yl)-[1]benzothiolo[3,2-e][1]benzothiole

1-naphthalen-1-yl-4-(10-naphthalen-2-ylanthracen-9-yl)-[1]benzothiolo[3,2-e][1]benzothiole (PubChem CID 176744854) has the molecular formula C48H28S2 and a molecular weight of 668.89 g/mol. Its IUPAC name is 1-naphthalen-1-yl-4-(10-naphthalen-2-ylanthracen-9-yl)-[1]benzothiolo[3,2-e][1]benzothiole.

Molecular Properties

• Compound Name: 1-naphthalen-1-yl-4-(10-naphthalen-2-ylanthracen-9-yl)-[1]benzothiolo[3,2-e][1]benzothiole
• PubChem CID: 176744854
• Molecular Formula: C48H28S2
• Molecular Weight: 668.89 g/mol
• Exact Mass: 668.16
• IUPAC Name: 1-naphthalen-1-yl-4-(10-naphthalen-2-ylanthracen-9-yl)-[1]benzothiolo[3,2-e][1]benzothiole
• SMILES: c1ccc2cc(-c3c4ccccc4c(-c4cc5sc6ccccc6c5c5c(-c6cccc7ccccc67)csc45)c4ccccc34)ccc2c1
• InChI: InChI=1S/C48H28S2/c1-2-14-31-26-32(25-24-29(31)12-1)44-35-17-5-7-19-37(35)45(38-20-8-6-18-36(38)44)40-27-43-46(39-21-9-10-23-42(39)50-43)47-41(28-49-48(40)47)34-22-11-15-30-13-3-4-16-33(30)34/h1-28H
• InChIKey: OXDLIDCXLOIDMO-UHFFFAOYSA-N
• XLogP: 14.88
• TPSA: 0.00 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.89
LogP ≤ 5	14.88
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 1-naphthalen-1-yl-4-(10-naphthalen-2-ylanthracen-9-yl)-[1]benzothiolo[3,2-e][1]benzothiole?

The IUPAC name of 1-naphthalen-1-yl-4-(10-naphthalen-2-ylanthracen-9-yl)-[1]benzothiolo[3,2-e][1]benzothiole (CID 176744854) is 1-naphthalen-1-yl-4-(10-naphthalen-2-ylanthracen-9-yl)-[1]benzothiolo[3,2-e][1]benzothiole.

What is the SMILES notation for 1-naphthalen-1-yl-4-(10-naphthalen-2-ylanthracen-9-yl)-[1]benzothiolo[3,2-e][1]benzothiole?

The canonical SMILES for 1-naphthalen-1-yl-4-(10-naphthalen-2-ylanthracen-9-yl)-[1]benzothiolo[3,2-e][1]benzothiole is c1ccc2cc(-c3c4ccccc4c(-c4cc5sc6ccccc6c5c5c(-c6cccc7ccccc67)csc45)c4ccccc34)ccc2c1.

What is the InChIKey of 1-naphthalen-1-yl-4-(10-naphthalen-2-ylanthracen-9-yl)-[1]benzothiolo[3,2-e][1]benzothiole?

The InChIKey is OXDLIDCXLOIDMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28S2/c1-2-14-31-26-32(25-24-29(31)12-1)44-35-17-5-7-19-37(35)45(38-20-8-6-18-36(38)44)40-27-43-46(39-21-9-10-23-42(39)50-43)47-41(28-49-48(40)47)34-22-11-15-30-13-3-4-16-33(30)34/h1-28H.

What are the key properties of 1-naphthalen-1-yl-4-(10-naphthalen-2-ylanthracen-9-yl)-[1]benzothiolo[3,2-e][1]benzothiole?

1-naphthalen-1-yl-4-(10-naphthalen-2-ylanthracen-9-yl)-[1]benzothiolo[3,2-e][1]benzothiole has a molecular weight of 668.89 g/mol, XLogP of 14.88, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-naphthalen-1-yl-4-(10-naphthalen-2-ylanthracen-9-yl)-[1]benzothiolo[3,2-e][1]benzothiole is sourced from PubChem (CID 176744854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).