N-(10,10-dimethylbenzo[b][1,4]benzothiasilin-4-yl)-9,9-dimethyl-N-thianthren-1-ylxanthen-4-amine

C41H33NOS3Si — CID 123364850

About N-(10,10-dimethylbenzo[b][1,4]benzothiasilin-4-yl)-9,9-dimethyl-N-thianthren-1-ylxanthen-4-amine

N-(10,10-dimethylbenzo[b][1,4]benzothiasilin-4-yl)-9,9-dimethyl-N-thianthren-1-ylxanthen-4-amine (PubChem CID 123364850) has the molecular formula C41H33NOS3Si and a molecular weight of 680.01 g/mol. Its IUPAC name is N-(10,10-dimethylbenzo[b][1,4]benzothiasilin-4-yl)-9,9-dimethyl-N-thianthren-1-ylxanthen-4-amine.

Molecular Properties

• Compound Name: N-(10,10-dimethylbenzo[b][1,4]benzothiasilin-4-yl)-9,9-dimethyl-N-thianthren-1-ylxanthen-4-amine
• PubChem CID: 123364850
• Molecular Formula: C41H33NOS3Si
• Molecular Weight: 680.01 g/mol
• Exact Mass: 679.15
• IUPAC Name: N-(10,10-dimethylbenzo[b][1,4]benzothiasilin-4-yl)-9,9-dimethyl-N-thianthren-1-ylxanthen-4-amine
• SMILES: CC1(C)c2ccccc2Oc2c(N(c3cccc4c3Sc3ccccc3S4)c3cccc4c3Sc3ccccc3[Si]4(C)C)cccc21
• InChI: InChI=1S/C41H33NOS3Si/c1-41(2)26-14-5-6-19-31(26)43-38-27(41)15-11-16-28(38)42(29-17-12-23-35-39(29)45-33-21-8-7-20-32(33)44-35)30-18-13-25-37-40(30)46-34-22-9-10-24-36(34)47(37,3)4/h5-25H,1-4H3
• InChIKey: LWLJNXSQLOZCPU-UHFFFAOYSA-N
• XLogP: 11.49
• TPSA: 12.47 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.01
LogP ≤ 5	11.49
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)-9,9-dimethyl-N-thianthren-1-ylxanthen-4-amine?

The IUPAC name of N-(10,10-dimethylbenzo[b][1,4]benzothiasilin-4-yl)-9,9-dimethyl-N-thianthren-1-ylxanthen-4-amine (CID 123364850) is N-(10,10-dimethylbenzo[b][1,4]benzothiasilin-4-yl)-9,9-dimethyl-N-thianthren-1-ylxanthen-4-amine.

What is the SMILES notation for N-(10,10-dimethylbenzo[b][1,4]benzothiasilin-4-yl)-9,9-dimethyl-N-thianthren-1-ylxanthen-4-amine?

The canonical SMILES for N-(10,10-dimethylbenzo[b][1,4]benzothiasilin-4-yl)-9,9-dimethyl-N-thianthren-1-ylxanthen-4-amine is CC1(C)c2ccccc2Oc2c(N(c3cccc4c3Sc3ccccc3S4)c3cccc4c3Sc3ccccc3[Si]4(C)C)cccc21.

What is the InChIKey of N-(10,10-dimethylbenzo[b][1,4]benzothiasilin-4-yl)-9,9-dimethyl-N-thianthren-1-ylxanthen-4-amine?

The InChIKey is LWLJNXSQLOZCPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H33NOS3Si/c1-41(2)26-14-5-6-19-31(26)43-38-27(41)15-11-16-28(38)42(29-17-12-23-35-39(29)45-33-21-8-7-20-32(33)44-35)30-18-13-25-37-40(30)46-34-22-9-10-24-36(34)47(37,3)4/h5-25H,1-4H3.

What are the key properties of N-(10,10-dimethylbenzo[b][1,4]benzothiasilin-4-yl)-9,9-dimethyl-N-thianthren-1-ylxanthen-4-amine?

N-(10,10-dimethylbenzo[b][1,4]benzothiasilin-4-yl)-9,9-dimethyl-N-thianthren-1-ylxanthen-4-amine has a molecular weight of 680.01 g/mol, XLogP of 11.49, 3 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)-9,9-dimethyl-N-thianthren-1-ylxanthen-4-amine is sourced from PubChem (CID 123364850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).