N-(10,10-dimethylbenzo[b][1,4]benzothiasilin-4-yl)-10,10-dimethyl-N-(4-phenoxathiin-4-ylphenyl)benzo[b][1,4]benzoxasilin-4-amine

C46H37NO2S2Si2 — CID 123880201

About N-(10,10-dimethylbenzo[b][1,4]benzothiasilin-4-yl)-10,10-dimethyl-N-(4-phenoxathiin-4-ylphenyl)benzo[b][1,4]benzoxasilin-4-amine

N-(10,10-dimethylbenzo[b][1,4]benzothiasilin-4-yl)-10,10-dimethyl-N-(4-phenoxathiin-4-ylphenyl)benzo[b][1,4]benzoxasilin-4-amine (PubChem CID 123880201) has the molecular formula C46H37NO2S2Si2 and a molecular weight of 756.11 g/mol. Its IUPAC name is N-(10,10-dimethylbenzo[b][1,4]benzothiasilin-4-yl)-10,10-dimethyl-N-(4-phenoxathiin-4-ylphenyl)benzo[b][1,4]benzoxasilin-4-amine.

Molecular Properties

• Compound Name: N-(10,10-dimethylbenzo[b][1,4]benzothiasilin-4-yl)-10,10-dimethyl-N-(4-phenoxathiin-4-ylphenyl)benzo[b][1,4]benzoxasilin-4-amine
• PubChem CID: 123880201
• Molecular Formula: C46H37NO2S2Si2
• Molecular Weight: 756.11 g/mol
• Exact Mass: 755.18
• IUPAC Name: N-(10,10-dimethylbenzo[b][1,4]benzothiasilin-4-yl)-10,10-dimethyl-N-(4-phenoxathiin-4-ylphenyl)benzo[b][1,4]benzoxasilin-4-amine
• SMILES: C[Si]1(C)c2ccccc2Oc2c(N(c3ccc(-c4cccc5c4Oc4ccccc4S5)cc3)c3cccc4c3Sc3ccccc3[Si]4(C)C)cccc21
• InChI: InChI=1S/C46H37NO2S2Si2/c1-52(2)40-22-9-6-18-36(40)49-45-33(15-12-24-42(45)52)47(34-16-13-25-43-46(34)51-38-20-8-10-23-41(38)53(43,3)4)31-28-26-30(27-29-31)32-14-11-21-39-44(32)48-35-17-5-7-19-37(35)50-39/h5-29H,1-4H3
• InChIKey: HIPYVOSSPPLTTM-UHFFFAOYSA-N
• XLogP: 11.30
• TPSA: 21.70 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.11
LogP ≤ 5	11.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(10,10-dimethylbenzo[b][1,4]benzothiasilin-4-yl)-10,10-dimethyl-N-(4-phenoxathiin-4-ylphenyl)benzo[b][1,4]benzoxasilin-4-amine?

The IUPAC name of N-(10,10-dimethylbenzo[b][1,4]benzothiasilin-4-yl)-10,10-dimethyl-N-(4-phenoxathiin-4-ylphenyl)benzo[b][1,4]benzoxasilin-4-amine (CID 123880201) is N-(10,10-dimethylbenzo[b][1,4]benzothiasilin-4-yl)-10,10-dimethyl-N-(4-phenoxathiin-4-ylphenyl)benzo[b][1,4]benzoxasilin-4-amine.

What is the SMILES notation for N-(10,10-dimethylbenzo[b][1,4]benzothiasilin-4-yl)-10,10-dimethyl-N-(4-phenoxathiin-4-ylphenyl)benzo[b][1,4]benzoxasilin-4-amine?

The canonical SMILES for N-(10,10-dimethylbenzo[b][1,4]benzothiasilin-4-yl)-10,10-dimethyl-N-(4-phenoxathiin-4-ylphenyl)benzo[b][1,4]benzoxasilin-4-amine is C[Si]1(C)c2ccccc2Oc2c(N(c3ccc(-c4cccc5c4Oc4ccccc4S5)cc3)c3cccc4c3Sc3ccccc3[Si]4(C)C)cccc21.

What is the InChIKey of N-(10,10-dimethylbenzo[b][1,4]benzothiasilin-4-yl)-10,10-dimethyl-N-(4-phenoxathiin-4-ylphenyl)benzo[b][1,4]benzoxasilin-4-amine?

The InChIKey is HIPYVOSSPPLTTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H37NO2S2Si2/c1-52(2)40-22-9-6-18-36(40)49-45-33(15-12-24-42(45)52)47(34-16-13-25-43-46(34)51-38-20-8-10-23-41(38)53(43,3)4)31-28-26-30(27-29-31)32-14-11-21-39-44(32)48-35-17-5-7-19-37(35)50-39/h5-29H,1-4H3.

What are the key properties of N-(10,10-dimethylbenzo[b][1,4]benzothiasilin-4-yl)-10,10-dimethyl-N-(4-phenoxathiin-4-ylphenyl)benzo[b][1,4]benzoxasilin-4-amine?

N-(10,10-dimethylbenzo[b][1,4]benzothiasilin-4-yl)-10,10-dimethyl-N-(4-phenoxathiin-4-ylphenyl)benzo[b][1,4]benzoxasilin-4-amine has a molecular weight of 756.11 g/mol, XLogP of 11.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(10,10-dimethylbenzo[b][1,4]benzothiasilin-4-yl)-10,10-dimethyl-N-(4-phenoxathiin-4-ylphenyl)benzo[b][1,4]benzoxasilin-4-amine is sourced from PubChem (CID 123880201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).