6-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-N-(4-naphthalen-2-ylphenyl)-N-phenylnaphtho[1,2-b][1]benzothiol-8-amine

C52H37NSSi — CID 167339251

About 6-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-N-(4-naphthalen-2-ylphenyl)-N-phenylnaphtho[1,2-b][1]benzothiol-8-amine

6-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-N-(4-naphthalen-2-ylphenyl)-N-phenylnaphtho[1,2-b][1]benzothiol-8-amine (PubChem CID 167339251) has the molecular formula C52H37NSSi and a molecular weight of 736.03 g/mol. Its IUPAC name is 6-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-N-(4-naphthalen-2-ylphenyl)-N-phenylnaphtho[1,2-b][1]benzothiol-8-amine.

Molecular Properties

• Compound Name: 6-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-N-(4-naphthalen-2-ylphenyl)-N-phenylnaphtho[1,2-b][1]benzothiol-8-amine
• PubChem CID: 167339251
• Molecular Formula: C52H37NSSi
• Molecular Weight: 736.03 g/mol
• Exact Mass: 735.24
• IUPAC Name: 6-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-N-(4-naphthalen-2-ylphenyl)-N-phenylnaphtho[1,2-b][1]benzothiol-8-amine
• SMILES: C[Si]1(C)c2ccccc2-c2ccc(-c3cc4ccccc4c4sc5ccc(N(c6ccccc6)c6ccc(-c7ccc8ccccc8c7)cc6)cc5c34)cc21
• InChI: InChI=1S/C52H37NSSi/c1-55(2)49-19-11-10-18-44(49)45-28-24-39(32-50(45)55)46-31-38-14-8-9-17-43(38)52-51(46)47-33-42(27-29-48(47)54-52)53(40-15-4-3-5-16-40)41-25-22-35(23-26-41)37-21-20-34-12-6-7-13-36(34)30-37/h3-33H,1-2H3
• InChIKey: ALZCKDLSJTVHCT-UHFFFAOYSA-N
• XLogP: 13.97
• TPSA: 3.24 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.03
LogP ≤ 5	13.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-N-(4-naphthalen-2-ylphenyl)-N-phenylnaphtho[1,2-b][1]benzothiol-8-amine?

The IUPAC name of 6-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-N-(4-naphthalen-2-ylphenyl)-N-phenylnaphtho[1,2-b][1]benzothiol-8-amine (CID 167339251) is 6-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-N-(4-naphthalen-2-ylphenyl)-N-phenylnaphtho[1,2-b][1]benzothiol-8-amine.

What is the SMILES notation for 6-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-N-(4-naphthalen-2-ylphenyl)-N-phenylnaphtho[1,2-b][1]benzothiol-8-amine?

The canonical SMILES for 6-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-N-(4-naphthalen-2-ylphenyl)-N-phenylnaphtho[1,2-b][1]benzothiol-8-amine is C[Si]1(C)c2ccccc2-c2ccc(-c3cc4ccccc4c4sc5ccc(N(c6ccccc6)c6ccc(-c7ccc8ccccc8c7)cc6)cc5c34)cc21.

What is the InChIKey of 6-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-N-(4-naphthalen-2-ylphenyl)-N-phenylnaphtho[1,2-b][1]benzothiol-8-amine?

The InChIKey is ALZCKDLSJTVHCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H37NSSi/c1-55(2)49-19-11-10-18-44(49)45-28-24-39(32-50(45)55)46-31-38-14-8-9-17-43(38)52-51(46)47-33-42(27-29-48(47)54-52)53(40-15-4-3-5-16-40)41-25-22-35(23-26-41)37-21-20-34-12-6-7-13-36(34)30-37/h3-33H,1-2H3.

What are the key properties of 6-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-N-(4-naphthalen-2-ylphenyl)-N-phenylnaphtho[1,2-b][1]benzothiol-8-amine?

6-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-N-(4-naphthalen-2-ylphenyl)-N-phenylnaphtho[1,2-b][1]benzothiol-8-amine has a molecular weight of 736.03 g/mol, XLogP of 13.97, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-N-(4-naphthalen-2-ylphenyl)-N-phenylnaphtho[1,2-b][1]benzothiol-8-amine is sourced from PubChem (CID 167339251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).