N-[4-(5,5-diphenylbenzo[b][1]benzosilol-2-yl)phenyl]-4-phenyl-N-(4-triphenylen-2-ylphenyl)aniline

C66H45NSi — CID 140719487

About N-[4-(5,5-diphenylbenzo[b][1]benzosilol-2-yl)phenyl]-4-phenyl-N-(4-triphenylen-2-ylphenyl)aniline

N-[4-(5,5-diphenylbenzo[b][1]benzosilol-2-yl)phenyl]-4-phenyl-N-(4-triphenylen-2-ylphenyl)aniline (PubChem CID 140719487) has the molecular formula C66H45NSi and a molecular weight of 880.18 g/mol. Its IUPAC name is N-[4-(5,5-diphenylbenzo[b][1]benzosilol-2-yl)phenyl]-4-phenyl-N-(4-triphenylen-2-ylphenyl)aniline.

Molecular Properties

• Compound Name: N-[4-(5,5-diphenylbenzo[b][1]benzosilol-2-yl)phenyl]-4-phenyl-N-(4-triphenylen-2-ylphenyl)aniline
• PubChem CID: 140719487
• Molecular Formula: C66H45NSi
• Molecular Weight: 880.18 g/mol
• Exact Mass: 879.33
• IUPAC Name: N-[4-(5,5-diphenylbenzo[b][1]benzosilol-2-yl)phenyl]-4-phenyl-N-(4-triphenylen-2-ylphenyl)aniline
• SMILES: c1ccc(-c2ccc(N(c3ccc(-c4ccc5c(c4)-c4ccccc4[Si]5(c4ccccc4)c4ccccc4)cc3)c3ccc(-c4ccc5c6ccccc6c6ccccc6c5c4)cc3)cc2)cc1
• InChI: InChI=1S/C66H45NSi/c1-4-16-46(17-5-1)47-28-36-52(37-29-47)67(53-38-30-48(31-39-53)50-34-42-61-59-24-11-10-22-57(59)58-23-12-13-25-60(58)63(61)44-50)54-40-32-49(33-41-54)51-35-43-66-64(45-51)62-26-14-15-27-65(62)68(66,55-18-6-2-7-19-55)56-20-8-3-9-21-56/h1-45H
• InChIKey: HKZZOXHHOWHFIQ-UHFFFAOYSA-N
• XLogP: 14.97
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	880.18
LogP ≤ 5	14.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(5,5-diphenylbenzo[b][1]benzosilol-2-yl)phenyl]-4-phenyl-N-(4-triphenylen-2-ylphenyl)aniline?

The IUPAC name of N-[4-(5,5-diphenylbenzo[b][1]benzosilol-2-yl)phenyl]-4-phenyl-N-(4-triphenylen-2-ylphenyl)aniline (CID 140719487) is N-[4-(5,5-diphenylbenzo[b][1]benzosilol-2-yl)phenyl]-4-phenyl-N-(4-triphenylen-2-ylphenyl)aniline.

What is the SMILES notation for N-[4-(5,5-diphenylbenzo[b][1]benzosilol-2-yl)phenyl]-4-phenyl-N-(4-triphenylen-2-ylphenyl)aniline?

The canonical SMILES for N-[4-(5,5-diphenylbenzo[b][1]benzosilol-2-yl)phenyl]-4-phenyl-N-(4-triphenylen-2-ylphenyl)aniline is c1ccc(-c2ccc(N(c3ccc(-c4ccc5c(c4)-c4ccccc4[Si]5(c4ccccc4)c4ccccc4)cc3)c3ccc(-c4ccc5c6ccccc6c6ccccc6c5c4)cc3)cc2)cc1.

What is the InChIKey of N-[4-(5,5-diphenylbenzo[b][1]benzosilol-2-yl)phenyl]-4-phenyl-N-(4-triphenylen-2-ylphenyl)aniline?

The InChIKey is HKZZOXHHOWHFIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H45NSi/c1-4-16-46(17-5-1)47-28-36-52(37-29-47)67(53-38-30-48(31-39-53)50-34-42-61-59-24-11-10-22-57(59)58-23-12-13-25-60(58)63(61)44-50)54-40-32-49(33-41-54)51-35-43-66-64(45-51)62-26-14-15-27-65(62)68(66,55-18-6-2-7-19-55)56-20-8-3-9-21-56/h1-45H.

What are the key properties of N-[4-(5,5-diphenylbenzo[b][1]benzosilol-2-yl)phenyl]-4-phenyl-N-(4-triphenylen-2-ylphenyl)aniline?

N-[4-(5,5-diphenylbenzo[b][1]benzosilol-2-yl)phenyl]-4-phenyl-N-(4-triphenylen-2-ylphenyl)aniline has a molecular weight of 880.18 g/mol, XLogP of 14.97, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(5,5-diphenylbenzo[b][1]benzosilol-2-yl)phenyl]-4-phenyl-N-(4-triphenylen-2-ylphenyl)aniline is sourced from PubChem (CID 140719487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).