N-(4-naphthalen-1-ylphenyl)-N-[6-(10-phenylbenzo[b][1,4]benzoxasilin-10-yl)naphthalen-2-yl]dibenzothiophen-3-amine

C56H37NOSSi — CID 140872026

About N-(4-naphthalen-1-ylphenyl)-N-[6-(10-phenylbenzo[b][1,4]benzoxasilin-10-yl)naphthalen-2-yl]dibenzothiophen-3-amine

N-(4-naphthalen-1-ylphenyl)-N-[6-(10-phenylbenzo[b][1,4]benzoxasilin-10-yl)naphthalen-2-yl]dibenzothiophen-3-amine (PubChem CID 140872026) has the molecular formula C56H37NOSSi and a molecular weight of 800.07 g/mol. Its IUPAC name is N-(4-naphthalen-1-ylphenyl)-N-[6-(10-phenylbenzo[b][1,4]benzoxasilin-10-yl)naphthalen-2-yl]dibenzothiophen-3-amine.

Molecular Properties

• Compound Name: N-(4-naphthalen-1-ylphenyl)-N-[6-(10-phenylbenzo[b][1,4]benzoxasilin-10-yl)naphthalen-2-yl]dibenzothiophen-3-amine
• PubChem CID: 140872026
• Molecular Formula: C56H37NOSSi
• Molecular Weight: 800.07 g/mol
• Exact Mass: 799.24
• IUPAC Name: N-(4-naphthalen-1-ylphenyl)-N-[6-(10-phenylbenzo[b][1,4]benzoxasilin-10-yl)naphthalen-2-yl]dibenzothiophen-3-amine
• SMILES: c1ccc([Si]2(c3ccc4cc(N(c5ccc(-c6cccc7ccccc67)cc5)c5ccc6c(c5)sc5ccccc56)ccc4c3)c3ccccc3Oc3ccccc32)cc1
• InChI: InChI=1S/C56H37NOSSi/c1-2-15-45(16-3-1)60(55-23-10-7-20-51(55)58-52-21-8-11-24-56(52)60)46-33-28-40-35-43(31-27-41(40)36-46)57(44-32-34-50-49-18-6-9-22-53(49)59-54(50)37-44)42-29-25-39(26-30-42)48-19-12-14-38-13-4-5-17-47(38)48/h1-37H
• InChIKey: WJAXDHLYAIGINT-UHFFFAOYSA-N
• XLogP: 12.98
• TPSA: 12.47 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.07
LogP ≤ 5	12.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4-naphthalen-1-ylphenyl)-N-[6-(10-phenylbenzo[b][1,4]benzoxasilin-10-yl)naphthalen-2-yl]dibenzothiophen-3-amine?

The IUPAC name of N-(4-naphthalen-1-ylphenyl)-N-[6-(10-phenylbenzo[b][1,4]benzoxasilin-10-yl)naphthalen-2-yl]dibenzothiophen-3-amine (CID 140872026) is N-(4-naphthalen-1-ylphenyl)-N-[6-(10-phenylbenzo[b][1,4]benzoxasilin-10-yl)naphthalen-2-yl]dibenzothiophen-3-amine.

What is the SMILES notation for N-(4-naphthalen-1-ylphenyl)-N-[6-(10-phenylbenzo[b][1,4]benzoxasilin-10-yl)naphthalen-2-yl]dibenzothiophen-3-amine?

The canonical SMILES for N-(4-naphthalen-1-ylphenyl)-N-[6-(10-phenylbenzo[b][1,4]benzoxasilin-10-yl)naphthalen-2-yl]dibenzothiophen-3-amine is c1ccc([Si]2(c3ccc4cc(N(c5ccc(-c6cccc7ccccc67)cc5)c5ccc6c(c5)sc5ccccc56)ccc4c3)c3ccccc3Oc3ccccc32)cc1.

What is the InChIKey of N-(4-naphthalen-1-ylphenyl)-N-[6-(10-phenylbenzo[b][1,4]benzoxasilin-10-yl)naphthalen-2-yl]dibenzothiophen-3-amine?

The InChIKey is WJAXDHLYAIGINT-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H37NOSSi/c1-2-15-45(16-3-1)60(55-23-10-7-20-51(55)58-52-21-8-11-24-56(52)60)46-33-28-40-35-43(31-27-41(40)36-46)57(44-32-34-50-49-18-6-9-22-53(49)59-54(50)37-44)42-29-25-39(26-30-42)48-19-12-14-38-13-4-5-17-47(38)48/h1-37H.

What are the key properties of N-(4-naphthalen-1-ylphenyl)-N-[6-(10-phenylbenzo[b][1,4]benzoxasilin-10-yl)naphthalen-2-yl]dibenzothiophen-3-amine?

N-(4-naphthalen-1-ylphenyl)-N-[6-(10-phenylbenzo[b][1,4]benzoxasilin-10-yl)naphthalen-2-yl]dibenzothiophen-3-amine has a molecular weight of 800.07 g/mol, XLogP of 12.98, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-naphthalen-1-ylphenyl)-N-[6-(10-phenylbenzo[b][1,4]benzoxasilin-10-yl)naphthalen-2-yl]dibenzothiophen-3-amine is sourced from PubChem (CID 140872026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).