N-[4-(10,10-dimethylbenzo[b][1,4]benzoxasilin-4-yl)phenyl]-N-(4-phenoxathiin-1-ylphenyl)-4-phenylaniline

C50H37NO2SSi — CID 123521859

About N-[4-(10,10-dimethylbenzo[b][1,4]benzoxasilin-4-yl)phenyl]-N-(4-phenoxathiin-1-ylphenyl)-4-phenylaniline

N-[4-(10,10-dimethylbenzo[b][1,4]benzoxasilin-4-yl)phenyl]-N-(4-phenoxathiin-1-ylphenyl)-4-phenylaniline (PubChem CID 123521859) has the molecular formula C50H37NO2SSi and a molecular weight of 744.00 g/mol. Its IUPAC name is N-[4-(10,10-dimethylbenzo[b][1,4]benzoxasilin-4-yl)phenyl]-N-(4-phenoxathiin-1-ylphenyl)-4-phenylaniline.

Molecular Properties

• Compound Name: N-[4-(10,10-dimethylbenzo[b][1,4]benzoxasilin-4-yl)phenyl]-N-(4-phenoxathiin-1-ylphenyl)-4-phenylaniline
• PubChem CID: 123521859
• Molecular Formula: C50H37NO2SSi
• Molecular Weight: 744.00 g/mol
• Exact Mass: 743.23
• IUPAC Name: N-[4-(10,10-dimethylbenzo[b][1,4]benzoxasilin-4-yl)phenyl]-N-(4-phenoxathiin-1-ylphenyl)-4-phenylaniline
• SMILES: C[Si]1(C)c2ccccc2Oc2c(-c3ccc(N(c4ccc(-c5ccccc5)cc4)c4ccc(-c5cccc6c5Sc5ccccc5O6)cc4)cc3)cccc21
• InChI: InChI=1S/C50H37NO2SSi/c1-55(2)47-20-9-7-17-44(47)53-49-41(14-11-21-48(49)55)36-24-30-39(31-25-36)51(38-28-22-35(23-29-38)34-12-4-3-5-13-34)40-32-26-37(27-33-40)42-15-10-18-45-50(42)54-46-19-8-6-16-43(46)52-45/h3-33H,1-2H3
• InChIKey: QPEBEZLBESWRQD-UHFFFAOYSA-N
• XLogP: 13.34
• TPSA: 21.70 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.00
LogP ≤ 5	13.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(10,10-dimethylbenzo[b][1,4]benzoxasilin-4-yl)phenyl]-N-(4-phenoxathiin-1-ylphenyl)-4-phenylaniline?

The IUPAC name of N-[4-(10,10-dimethylbenzo[b][1,4]benzoxasilin-4-yl)phenyl]-N-(4-phenoxathiin-1-ylphenyl)-4-phenylaniline (CID 123521859) is N-[4-(10,10-dimethylbenzo[b][1,4]benzoxasilin-4-yl)phenyl]-N-(4-phenoxathiin-1-ylphenyl)-4-phenylaniline.

What is the SMILES notation for N-[4-(10,10-dimethylbenzo[b][1,4]benzoxasilin-4-yl)phenyl]-N-(4-phenoxathiin-1-ylphenyl)-4-phenylaniline?

The canonical SMILES for N-[4-(10,10-dimethylbenzo[b][1,4]benzoxasilin-4-yl)phenyl]-N-(4-phenoxathiin-1-ylphenyl)-4-phenylaniline is C[Si]1(C)c2ccccc2Oc2c(-c3ccc(N(c4ccc(-c5ccccc5)cc4)c4ccc(-c5cccc6c5Sc5ccccc5O6)cc4)cc3)cccc21.

What is the InChIKey of N-[4-(10,10-dimethylbenzo[b][1,4]benzoxasilin-4-yl)phenyl]-N-(4-phenoxathiin-1-ylphenyl)-4-phenylaniline?

The InChIKey is QPEBEZLBESWRQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H37NO2SSi/c1-55(2)47-20-9-7-17-44(47)53-49-41(14-11-21-48(49)55)36-24-30-39(31-25-36)51(38-28-22-35(23-29-38)34-12-4-3-5-13-34)40-32-26-37(27-33-40)42-15-10-18-45-50(42)54-46-19-8-6-16-43(46)52-45/h3-33H,1-2H3.

What are the key properties of N-[4-(10,10-dimethylbenzo[b][1,4]benzoxasilin-4-yl)phenyl]-N-(4-phenoxathiin-1-ylphenyl)-4-phenylaniline?

N-[4-(10,10-dimethylbenzo[b][1,4]benzoxasilin-4-yl)phenyl]-N-(4-phenoxathiin-1-ylphenyl)-4-phenylaniline has a molecular weight of 744.00 g/mol, XLogP of 13.34, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(10,10-dimethylbenzo[b][1,4]benzoxasilin-4-yl)phenyl]-N-(4-phenoxathiin-1-ylphenyl)-4-phenylaniline is sourced from PubChem (CID 123521859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).