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

C50H30S2 — CID 176744379

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

8-(10-naphthalen-1-ylanthracen-9-yl)-2,3-diphenyl-[1]benzothiolo[2,3-g][1]benzothiole (PubChem CID 176744379) has the molecular formula C50H30S2 and a molecular weight of 694.92 g/mol. Its IUPAC name is 8-(10-naphthalen-1-ylanthracen-9-yl)-2,3-diphenyl-[1]benzothiolo[2,3-g][1]benzothiole.

Molecular Properties

• Compound Name: 8-(10-naphthalen-1-ylanthracen-9-yl)-2,3-diphenyl-[1]benzothiolo[2,3-g][1]benzothiole
• PubChem CID: 176744379
• Molecular Formula: C50H30S2
• Molecular Weight: 694.92 g/mol
• Exact Mass: 694.18
• IUPAC Name: 8-(10-naphthalen-1-ylanthracen-9-yl)-2,3-diphenyl-[1]benzothiolo[2,3-g][1]benzothiole
• SMILES: c1ccc(-c2sc3c(ccc4sc5cc(-c6c7ccccc7c(-c7cccc8ccccc78)c7ccccc67)ccc5c43)c2-c2ccccc2)cc1
• InChI: InChI=1S/C50H30S2/c1-3-15-32(16-4-1)46-42-28-29-43-48(50(42)52-49(46)33-17-5-2-6-18-33)41-27-26-34(30-44(41)51-43)45-37-21-9-11-23-39(37)47(40-24-12-10-22-38(40)45)36-25-13-19-31-14-7-8-20-35(31)36/h1-30H
• InChIKey: ZPEVJJKCHYQKRM-UHFFFAOYSA-N
• XLogP: 15.40
• TPSA: 0.00 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.92
LogP ≤ 5	15.40
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)-2,3-diphenyl-[1]benzothiolo[2,3-g][1]benzothiole?

The IUPAC name of 8-(10-naphthalen-1-ylanthracen-9-yl)-2,3-diphenyl-[1]benzothiolo[2,3-g][1]benzothiole (CID 176744379) is 8-(10-naphthalen-1-ylanthracen-9-yl)-2,3-diphenyl-[1]benzothiolo[2,3-g][1]benzothiole.

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

The canonical SMILES for 8-(10-naphthalen-1-ylanthracen-9-yl)-2,3-diphenyl-[1]benzothiolo[2,3-g][1]benzothiole is c1ccc(-c2sc3c(ccc4sc5cc(-c6c7ccccc7c(-c7cccc8ccccc78)c7ccccc67)ccc5c43)c2-c2ccccc2)cc1.

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

The InChIKey is ZPEVJJKCHYQKRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H30S2/c1-3-15-32(16-4-1)46-42-28-29-43-48(50(42)52-49(46)33-17-5-2-6-18-33)41-27-26-34(30-44(41)51-43)45-37-21-9-11-23-39(37)47(40-24-12-10-22-38(40)45)36-25-13-19-31-14-7-8-20-35(31)36/h1-30H.

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

8-(10-naphthalen-1-ylanthracen-9-yl)-2,3-diphenyl-[1]benzothiolo[2,3-g][1]benzothiole has a molecular weight of 694.92 g/mol, XLogP of 15.40, 4 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)-2,3-diphenyl-[1]benzothiolo[2,3-g][1]benzothiole is sourced from PubChem (CID 176744379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).