N-(10,10-dimethylbenzo[b][1,4]benzoxasilin-4-yl)-N-(9,9-dimethylxanthen-4-yl)phenoxathiin-1-amine

C41H33NO3SSi — CID 123542124

About N-(10,10-dimethylbenzo[b][1,4]benzoxasilin-4-yl)-N-(9,9-dimethylxanthen-4-yl)phenoxathiin-1-amine

N-(10,10-dimethylbenzo[b][1,4]benzoxasilin-4-yl)-N-(9,9-dimethylxanthen-4-yl)phenoxathiin-1-amine (PubChem CID 123542124) has the molecular formula C41H33NO3SSi and a molecular weight of 647.87 g/mol. Its IUPAC name is N-(10,10-dimethylbenzo[b][1,4]benzoxasilin-4-yl)-N-(9,9-dimethylxanthen-4-yl)phenoxathiin-1-amine.

Molecular Properties

• Compound Name: N-(10,10-dimethylbenzo[b][1,4]benzoxasilin-4-yl)-N-(9,9-dimethylxanthen-4-yl)phenoxathiin-1-amine
• PubChem CID: 123542124
• Molecular Formula: C41H33NO3SSi
• Molecular Weight: 647.87 g/mol
• Exact Mass: 647.20
• IUPAC Name: N-(10,10-dimethylbenzo[b][1,4]benzoxasilin-4-yl)-N-(9,9-dimethylxanthen-4-yl)phenoxathiin-1-amine
• SMILES: CC1(C)c2ccccc2Oc2c(N(c3cccc4c3Oc3ccccc3[Si]4(C)C)c3cccc4c3Sc3ccccc3O4)cccc21
• InChI: InChI=1S/C41H33NO3SSi/c1-41(2)26-14-5-6-19-31(26)44-38-27(41)15-11-16-28(38)42(30-18-12-22-34-40(30)46-35-23-9-7-20-32(35)43-34)29-17-13-25-37-39(29)45-33-21-8-10-24-36(33)47(37,3)4/h5-25H,1-4H3
• InChIKey: RVZLXEBUAWAFFD-UHFFFAOYSA-N
• XLogP: 10.77
• TPSA: 30.93 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.87
LogP ≤ 5	10.77
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]benzoxasilin-4-yl)-N-(9,9-dimethylxanthen-4-yl)phenoxathiin-1-amine?

The IUPAC name of N-(10,10-dimethylbenzo[b][1,4]benzoxasilin-4-yl)-N-(9,9-dimethylxanthen-4-yl)phenoxathiin-1-amine (CID 123542124) is N-(10,10-dimethylbenzo[b][1,4]benzoxasilin-4-yl)-N-(9,9-dimethylxanthen-4-yl)phenoxathiin-1-amine.

What is the SMILES notation for N-(10,10-dimethylbenzo[b][1,4]benzoxasilin-4-yl)-N-(9,9-dimethylxanthen-4-yl)phenoxathiin-1-amine?

The canonical SMILES for N-(10,10-dimethylbenzo[b][1,4]benzoxasilin-4-yl)-N-(9,9-dimethylxanthen-4-yl)phenoxathiin-1-amine is CC1(C)c2ccccc2Oc2c(N(c3cccc4c3Oc3ccccc3[Si]4(C)C)c3cccc4c3Sc3ccccc3O4)cccc21.

What is the InChIKey of N-(10,10-dimethylbenzo[b][1,4]benzoxasilin-4-yl)-N-(9,9-dimethylxanthen-4-yl)phenoxathiin-1-amine?

The InChIKey is RVZLXEBUAWAFFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H33NO3SSi/c1-41(2)26-14-5-6-19-31(26)44-38-27(41)15-11-16-28(38)42(30-18-12-22-34-40(30)46-35-23-9-7-20-32(35)43-34)29-17-13-25-37-39(29)45-33-21-8-10-24-36(33)47(37,3)4/h5-25H,1-4H3.

What are the key properties of N-(10,10-dimethylbenzo[b][1,4]benzoxasilin-4-yl)-N-(9,9-dimethylxanthen-4-yl)phenoxathiin-1-amine?

N-(10,10-dimethylbenzo[b][1,4]benzoxasilin-4-yl)-N-(9,9-dimethylxanthen-4-yl)phenoxathiin-1-amine has a molecular weight of 647.87 g/mol, XLogP of 10.77, 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]benzoxasilin-4-yl)-N-(9,9-dimethylxanthen-4-yl)phenoxathiin-1-amine is sourced from PubChem (CID 123542124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).