N,N-diphenyl-4-(5,10,10-triphenylbenzo[b][1,4]benzazasilin-3-yl)aniline

C48H36N2Si — CID 153458924

About N,N-diphenyl-4-(5,10,10-triphenylbenzo[b][1,4]benzazasilin-3-yl)aniline

N,N-diphenyl-4-(5,10,10-triphenylbenzo[b][1,4]benzazasilin-3-yl)aniline (PubChem CID 153458924) has the molecular formula C48H36N2Si and a molecular weight of 668.92 g/mol. Its IUPAC name is N,N-diphenyl-4-(5,10,10-triphenylbenzo[b][1,4]benzazasilin-3-yl)aniline.

Molecular Properties

• Compound Name: N,N-diphenyl-4-(5,10,10-triphenylbenzo[b][1,4]benzazasilin-3-yl)aniline
• PubChem CID: 153458924
• Molecular Formula: C48H36N2Si
• Molecular Weight: 668.92 g/mol
• Exact Mass: 668.26
• IUPAC Name: N,N-diphenyl-4-(5,10,10-triphenylbenzo[b][1,4]benzazasilin-3-yl)aniline
• SMILES: c1ccc(N(c2ccccc2)c2ccc(-c3ccc4c(c3)N(c3ccccc3)c3ccccc3[Si]4(c3ccccc3)c3ccccc3)cc2)cc1
• InChI: InChI=1S/C48H36N2Si/c1-6-18-39(19-7-1)49(40-20-8-2-9-21-40)42-33-30-37(31-34-42)38-32-35-48-46(36-38)50(41-22-10-3-11-23-41)45-28-16-17-29-47(45)51(48,43-24-12-4-13-25-43)44-26-14-5-15-27-44/h1-36H
• InChIKey: MLBMEVHLHHTWKH-UHFFFAOYSA-N
• XLogP: 9.98
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.92
LogP ≤ 5	9.98
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 N,N-diphenyl-4-(5,10,10-triphenylbenzo[b][1,4]benzazasilin-3-yl)aniline?

The IUPAC name of N,N-diphenyl-4-(5,10,10-triphenylbenzo[b][1,4]benzazasilin-3-yl)aniline (CID 153458924) is N,N-diphenyl-4-(5,10,10-triphenylbenzo[b][1,4]benzazasilin-3-yl)aniline.

What is the SMILES notation for N,N-diphenyl-4-(5,10,10-triphenylbenzo[b][1,4]benzazasilin-3-yl)aniline?

The canonical SMILES for N,N-diphenyl-4-(5,10,10-triphenylbenzo[b][1,4]benzazasilin-3-yl)aniline is c1ccc(N(c2ccccc2)c2ccc(-c3ccc4c(c3)N(c3ccccc3)c3ccccc3[Si]4(c3ccccc3)c3ccccc3)cc2)cc1.

What is the InChIKey of N,N-diphenyl-4-(5,10,10-triphenylbenzo[b][1,4]benzazasilin-3-yl)aniline?

The InChIKey is MLBMEVHLHHTWKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H36N2Si/c1-6-18-39(19-7-1)49(40-20-8-2-9-21-40)42-33-30-37(31-34-42)38-32-35-48-46(36-38)50(41-22-10-3-11-23-41)45-28-16-17-29-47(45)51(48,43-24-12-4-13-25-43)44-26-14-5-15-27-44/h1-36H.

What are the key properties of N,N-diphenyl-4-(5,10,10-triphenylbenzo[b][1,4]benzazasilin-3-yl)aniline?

N,N-diphenyl-4-(5,10,10-triphenylbenzo[b][1,4]benzazasilin-3-yl)aniline has a molecular weight of 668.92 g/mol, XLogP of 9.98, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-diphenyl-4-(5,10,10-triphenylbenzo[b][1,4]benzazasilin-3-yl)aniline is sourced from PubChem (CID 153458924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).