5-[3-(3-dibenzofuran-2-ylphenyl)phenyl]-10,10-diphenylbenzo[b][1,4]benzazasiline

C48H33NOSi — CID 90393936

About 5-[3-(3-dibenzofuran-2-ylphenyl)phenyl]-10,10-diphenylbenzo[b][1,4]benzazasiline

5-[3-(3-dibenzofuran-2-ylphenyl)phenyl]-10,10-diphenylbenzo[b][1,4]benzazasiline (PubChem CID 90393936) has the molecular formula C48H33NOSi and a molecular weight of 667.88 g/mol. Its IUPAC name is 5-[3-(3-dibenzofuran-2-ylphenyl)phenyl]-10,10-diphenylbenzo[b][1,4]benzazasiline.

Molecular Properties

• Compound Name: 5-[3-(3-dibenzofuran-2-ylphenyl)phenyl]-10,10-diphenylbenzo[b][1,4]benzazasiline
• PubChem CID: 90393936
• Molecular Formula: C48H33NOSi
• Molecular Weight: 667.88 g/mol
• Exact Mass: 667.23
• IUPAC Name: 5-[3-(3-dibenzofuran-2-ylphenyl)phenyl]-10,10-diphenylbenzo[b][1,4]benzazasiline
• SMILES: c1ccc([Si]2(c3ccccc3)c3ccccc3N(c3cccc(-c4cccc(-c5ccc6oc7ccccc7c6c5)c4)c3)c3ccccc32)cc1
• InChI: InChI=1S/C48H33NOSi/c1-3-19-39(20-4-1)51(40-21-5-2-6-22-40)47-27-11-8-24-43(47)49(44-25-9-12-28-48(44)51)38-18-14-17-36(32-38)34-15-13-16-35(31-34)37-29-30-46-42(33-37)41-23-7-10-26-45(41)50-46/h1-33H
• InChIKey: TZAATBIMVMZDEW-UHFFFAOYSA-N
• XLogP: 10.08
• TPSA: 16.38 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.88
LogP ≤ 5	10.08
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 5-[3-(3-dibenzofuran-2-ylphenyl)phenyl]-10,10-diphenylbenzo[b][1,4]benzazasiline?

The IUPAC name of 5-[3-(3-dibenzofuran-2-ylphenyl)phenyl]-10,10-diphenylbenzo[b][1,4]benzazasiline (CID 90393936) is 5-[3-(3-dibenzofuran-2-ylphenyl)phenyl]-10,10-diphenylbenzo[b][1,4]benzazasiline.

What is the SMILES notation for 5-[3-(3-dibenzofuran-2-ylphenyl)phenyl]-10,10-diphenylbenzo[b][1,4]benzazasiline?

The canonical SMILES for 5-[3-(3-dibenzofuran-2-ylphenyl)phenyl]-10,10-diphenylbenzo[b][1,4]benzazasiline is c1ccc([Si]2(c3ccccc3)c3ccccc3N(c3cccc(-c4cccc(-c5ccc6oc7ccccc7c6c5)c4)c3)c3ccccc32)cc1.

What is the InChIKey of 5-[3-(3-dibenzofuran-2-ylphenyl)phenyl]-10,10-diphenylbenzo[b][1,4]benzazasiline?

The InChIKey is TZAATBIMVMZDEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H33NOSi/c1-3-19-39(20-4-1)51(40-21-5-2-6-22-40)47-27-11-8-24-43(47)49(44-25-9-12-28-48(44)51)38-18-14-17-36(32-38)34-15-13-16-35(31-34)37-29-30-46-42(33-37)41-23-7-10-26-45(41)50-46/h1-33H.

What are the key properties of 5-[3-(3-dibenzofuran-2-ylphenyl)phenyl]-10,10-diphenylbenzo[b][1,4]benzazasiline?

5-[3-(3-dibenzofuran-2-ylphenyl)phenyl]-10,10-diphenylbenzo[b][1,4]benzazasiline has a molecular weight of 667.88 g/mol, XLogP of 10.08, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-(3-dibenzofuran-2-ylphenyl)phenyl]-10,10-diphenylbenzo[b][1,4]benzazasiline is sourced from PubChem (CID 90393936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).