10,10-dimethyl-N-(4-phenylphenyl)-N-(4-thianthren-1-ylphenyl)benzo[b][1,4]benzothiasilin-4-amine

C44H33NS3Si — CID 123217941

About 10,10-dimethyl-N-(4-phenylphenyl)-N-(4-thianthren-1-ylphenyl)benzo[b][1,4]benzothiasilin-4-amine

10,10-dimethyl-N-(4-phenylphenyl)-N-(4-thianthren-1-ylphenyl)benzo[b][1,4]benzothiasilin-4-amine (PubChem CID 123217941) has the molecular formula C44H33NS3Si and a molecular weight of 700.04 g/mol. Its IUPAC name is 10,10-dimethyl-N-(4-phenylphenyl)-N-(4-thianthren-1-ylphenyl)benzo[b][1,4]benzothiasilin-4-amine.

Molecular Properties

• Compound Name: 10,10-dimethyl-N-(4-phenylphenyl)-N-(4-thianthren-1-ylphenyl)benzo[b][1,4]benzothiasilin-4-amine
• PubChem CID: 123217941
• Molecular Formula: C44H33NS3Si
• Molecular Weight: 700.04 g/mol
• Exact Mass: 699.15
• IUPAC Name: 10,10-dimethyl-N-(4-phenylphenyl)-N-(4-thianthren-1-ylphenyl)benzo[b][1,4]benzothiasilin-4-amine
• SMILES: C[Si]1(C)c2ccccc2Sc2c(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4cccc5c4Sc4ccccc4S5)cc3)cccc21
• InChI: InChI=1S/C44H33NS3Si/c1-49(2)41-20-9-8-18-39(41)48-44-36(15-11-21-42(44)49)45(33-26-22-31(23-27-33)30-12-4-3-5-13-30)34-28-24-32(25-29-34)35-14-10-19-40-43(35)47-38-17-7-6-16-37(38)46-40/h3-29H,1-2H3
• InChIKey: WEZZREBUOXAPGG-UHFFFAOYSA-N
• XLogP: 12.39
• TPSA: 3.24 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.04
LogP ≤ 5	12.39
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 10,10-dimethyl-N-(4-phenylphenyl)-N-(4-thianthren-1-ylphenyl)benzo[b][1,4]benzothiasilin-4-amine?

The IUPAC name of 10,10-dimethyl-N-(4-phenylphenyl)-N-(4-thianthren-1-ylphenyl)benzo[b][1,4]benzothiasilin-4-amine (CID 123217941) is 10,10-dimethyl-N-(4-phenylphenyl)-N-(4-thianthren-1-ylphenyl)benzo[b][1,4]benzothiasilin-4-amine.

What is the SMILES notation for 10,10-dimethyl-N-(4-phenylphenyl)-N-(4-thianthren-1-ylphenyl)benzo[b][1,4]benzothiasilin-4-amine?

The canonical SMILES for 10,10-dimethyl-N-(4-phenylphenyl)-N-(4-thianthren-1-ylphenyl)benzo[b][1,4]benzothiasilin-4-amine is C[Si]1(C)c2ccccc2Sc2c(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4cccc5c4Sc4ccccc4S5)cc3)cccc21.

What is the InChIKey of 10,10-dimethyl-N-(4-phenylphenyl)-N-(4-thianthren-1-ylphenyl)benzo[b][1,4]benzothiasilin-4-amine?

The InChIKey is WEZZREBUOXAPGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H33NS3Si/c1-49(2)41-20-9-8-18-39(41)48-44-36(15-11-21-42(44)49)45(33-26-22-31(23-27-33)30-12-4-3-5-13-30)34-28-24-32(25-29-34)35-14-10-19-40-43(35)47-38-17-7-6-16-37(38)46-40/h3-29H,1-2H3.

What are the key properties of 10,10-dimethyl-N-(4-phenylphenyl)-N-(4-thianthren-1-ylphenyl)benzo[b][1,4]benzothiasilin-4-amine?

10,10-dimethyl-N-(4-phenylphenyl)-N-(4-thianthren-1-ylphenyl)benzo[b][1,4]benzothiasilin-4-amine has a molecular weight of 700.04 g/mol, XLogP of 12.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 10,10-dimethyl-N-(4-phenylphenyl)-N-(4-thianthren-1-ylphenyl)benzo[b][1,4]benzothiasilin-4-amine is sourced from PubChem (CID 123217941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).