9-spiro[benzo[b][1,4]benzothiasiline-10,10'-benzo[b][1,4]benzoxasiline]-2'-ylcarbazole

C36H23NOSSi — CID 147520153

About 9-spiro[benzo[b][1,4]benzothiasiline-10,10'-benzo[b][1,4]benzoxasiline]-2'-ylcarbazole

9-spiro[benzo[b][1,4]benzothiasiline-10,10'-benzo[b][1,4]benzoxasiline]-2'-ylcarbazole (PubChem CID 147520153) has the molecular formula C36H23NOSSi and a molecular weight of 545.74 g/mol. Its IUPAC name is 9-spiro[benzo[b][1,4]benzothiasiline-10,10'-benzo[b][1,4]benzoxasiline]-2'-ylcarbazole.

Molecular Properties

• Compound Name: 9-spiro[benzo[b][1,4]benzothiasiline-10,10'-benzo[b][1,4]benzoxasiline]-2'-ylcarbazole
• PubChem CID: 147520153
• Molecular Formula: C36H23NOSSi
• Molecular Weight: 545.74 g/mol
• Exact Mass: 545.13
• IUPAC Name: 9-spiro[benzo[b][1,4]benzothiasiline-10,10'-benzo[b][1,4]benzoxasiline]-2'-ylcarbazole
• SMILES: c1ccc2c(c1)Oc1ccc(-n3c4ccccc4c4ccccc43)cc1[Si]21c2ccccc2Sc2ccccc21
• InChI: InChI=1S/C36H23NOSSi/c1-3-13-27-25(11-1)26-12-2-4-14-28(26)37(27)24-21-22-30-36(23-24)40(33-18-8-5-15-29(33)38-30)34-19-9-6-16-31(34)39-32-17-7-10-20-35(32)40/h1-23H
• InChIKey: FKZPEGNSPXCELC-UHFFFAOYSA-N
• XLogP: 6.73
• TPSA: 14.16 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.74
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-spiro[benzo[b][1,4]benzothiasiline-10,10'-benzo[b][1,4]benzoxasiline]-2'-ylcarbazole?

The IUPAC name of 9-spiro[benzo[b][1,4]benzothiasiline-10,10'-benzo[b][1,4]benzoxasiline]-2'-ylcarbazole (CID 147520153) is 9-spiro[benzo[b][1,4]benzothiasiline-10,10'-benzo[b][1,4]benzoxasiline]-2'-ylcarbazole.

What is the SMILES notation for 9-spiro[benzo[b][1,4]benzothiasiline-10,10'-benzo[b][1,4]benzoxasiline]-2'-ylcarbazole?

The canonical SMILES for 9-spiro[benzo[b][1,4]benzothiasiline-10,10'-benzo[b][1,4]benzoxasiline]-2'-ylcarbazole is c1ccc2c(c1)Oc1ccc(-n3c4ccccc4c4ccccc43)cc1[Si]21c2ccccc2Sc2ccccc21.

What is the InChIKey of 9-spiro[benzo[b][1,4]benzothiasiline-10,10'-benzo[b][1,4]benzoxasiline]-2'-ylcarbazole?

The InChIKey is FKZPEGNSPXCELC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H23NOSSi/c1-3-13-27-25(11-1)26-12-2-4-14-28(26)37(27)24-21-22-30-36(23-24)40(33-18-8-5-15-29(33)38-30)34-19-9-6-16-31(34)39-32-17-7-10-20-35(32)40/h1-23H.

What are the key properties of 9-spiro[benzo[b][1,4]benzothiasiline-10,10'-benzo[b][1,4]benzoxasiline]-2'-ylcarbazole?

9-spiro[benzo[b][1,4]benzothiasiline-10,10'-benzo[b][1,4]benzoxasiline]-2'-ylcarbazole has a molecular weight of 545.74 g/mol, XLogP of 6.73, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9-spiro[benzo[b][1,4]benzothiasiline-10,10'-benzo[b][1,4]benzoxasiline]-2'-ylcarbazole is sourced from PubChem (CID 147520153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).