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

C60H44N2Si — CID 153459005

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

3-phenyl-N-(4-phenylphenyl)-N-[4-(5,10,10-triphenylbenzo[b][1,4]benzazasilin-3-yl)phenyl]aniline (PubChem CID 153459005) has the molecular formula C60H44N2Si and a molecular weight of 821.11 g/mol. Its IUPAC name is 3-phenyl-N-(4-phenylphenyl)-N-[4-(5,10,10-triphenylbenzo[b][1,4]benzazasilin-3-yl)phenyl]aniline.

Molecular Properties

• Compound Name: 3-phenyl-N-(4-phenylphenyl)-N-[4-(5,10,10-triphenylbenzo[b][1,4]benzazasilin-3-yl)phenyl]aniline
• PubChem CID: 153459005
• Molecular Formula: C60H44N2Si
• Molecular Weight: 821.11 g/mol
• Exact Mass: 820.33
• IUPAC Name: 3-phenyl-N-(4-phenylphenyl)-N-[4-(5,10,10-triphenylbenzo[b][1,4]benzazasilin-3-yl)phenyl]aniline
• SMILES: c1ccc(-c2ccc(N(c3ccc(-c4ccc5c(c4)N(c4ccccc4)c4ccccc4[Si]5(c4ccccc4)c4ccccc4)cc3)c3cccc(-c4ccccc4)c3)cc2)cc1
• InChI: InChI=1S/C60H44N2Si/c1-6-19-45(20-7-1)47-33-38-52(39-34-47)61(54-26-18-23-49(43-54)46-21-8-2-9-22-46)53-40-35-48(36-41-53)50-37-42-60-58(44-50)62(51-24-10-3-11-25-51)57-31-16-17-32-59(57)63(60,55-27-12-4-13-28-55)56-29-14-5-15-30-56/h1-44H
• InChIKey: QODVUZRMOOEAHU-UHFFFAOYSA-N
• XLogP: 13.32
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.11
LogP ≤ 5	13.32
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 3-phenyl-N-(4-phenylphenyl)-N-[4-(5,10,10-triphenylbenzo[b][1,4]benzazasilin-3-yl)phenyl]aniline?

The IUPAC name of 3-phenyl-N-(4-phenylphenyl)-N-[4-(5,10,10-triphenylbenzo[b][1,4]benzazasilin-3-yl)phenyl]aniline (CID 153459005) is 3-phenyl-N-(4-phenylphenyl)-N-[4-(5,10,10-triphenylbenzo[b][1,4]benzazasilin-3-yl)phenyl]aniline.

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

The canonical SMILES for 3-phenyl-N-(4-phenylphenyl)-N-[4-(5,10,10-triphenylbenzo[b][1,4]benzazasilin-3-yl)phenyl]aniline is c1ccc(-c2ccc(N(c3ccc(-c4ccc5c(c4)N(c4ccccc4)c4ccccc4[Si]5(c4ccccc4)c4ccccc4)cc3)c3cccc(-c4ccccc4)c3)cc2)cc1.

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

The InChIKey is QODVUZRMOOEAHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H44N2Si/c1-6-19-45(20-7-1)47-33-38-52(39-34-47)61(54-26-18-23-49(43-54)46-21-8-2-9-22-46)53-40-35-48(36-41-53)50-37-42-60-58(44-50)62(51-24-10-3-11-25-51)57-31-16-17-32-59(57)63(60,55-27-12-4-13-28-55)56-29-14-5-15-30-56/h1-44H.

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

3-phenyl-N-(4-phenylphenyl)-N-[4-(5,10,10-triphenylbenzo[b][1,4]benzazasilin-3-yl)phenyl]aniline has a molecular weight of 821.11 g/mol, XLogP of 13.32, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-phenyl-N-(4-phenylphenyl)-N-[4-(5,10,10-triphenylbenzo[b][1,4]benzazasilin-3-yl)phenyl]aniline is sourced from PubChem (CID 153459005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).