1,3-dibromo-5-[8-[tert-butyl(diphenyl)silyl]oxyoctyl]thieno[3,4-c]pyrrole-4,6-dione

C30H35Br2NO3SSi — CID 140789723

About 1,3-dibromo-5-[8-[tert-butyl(diphenyl)silyl]oxyoctyl]thieno[3,4-c]pyrrole-4,6-dione

1,3-dibromo-5-[8-[tert-butyl(diphenyl)silyl]oxyoctyl]thieno[3,4-c]pyrrole-4,6-dione (PubChem CID 140789723) has the molecular formula C30H35Br2NO3SSi and a molecular weight of 677.58 g/mol. Its IUPAC name is 1,3-dibromo-5-[8-[tert-butyl(diphenyl)silyl]oxyoctyl]thieno[3,4-c]pyrrole-4,6-dione.

Molecular Properties

• Compound Name: 1,3-dibromo-5-[8-[tert-butyl(diphenyl)silyl]oxyoctyl]thieno[3,4-c]pyrrole-4,6-dione
• PubChem CID: 140789723
• Molecular Formula: C30H35Br2NO3SSi
• Molecular Weight: 677.58 g/mol
• Exact Mass: 675.05
• IUPAC Name: 1,3-dibromo-5-[8-[tert-butyl(diphenyl)silyl]oxyoctyl]thieno[3,4-c]pyrrole-4,6-dione
• SMILES: CC(C)(C)[Si](OCCCCCCCCN1C(=O)c2c(Br)sc(Br)c2C1=O)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C30H35Br2NO3SSi/c1-30(2,3)38(22-16-10-8-11-17-22,23-18-12-9-13-19-23)36-21-15-7-5-4-6-14-20-33-28(34)24-25(29(33)35)27(32)37-26(24)31/h8-13,16-19H,4-7,14-15,20-21H2,1-3H3
• InChIKey: NEHCQLXIVWFIAQ-UHFFFAOYSA-N
• XLogP: 7.79
• TPSA: 46.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.58
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,3-dibromo-5-[8-[tert-butyl(diphenyl)silyl]oxyoctyl]thieno[3,4-c]pyrrole-4,6-dione?

The IUPAC name of 1,3-dibromo-5-[8-[tert-butyl(diphenyl)silyl]oxyoctyl]thieno[3,4-c]pyrrole-4,6-dione (CID 140789723) is 1,3-dibromo-5-[8-[tert-butyl(diphenyl)silyl]oxyoctyl]thieno[3,4-c]pyrrole-4,6-dione.

What is the SMILES notation for 1,3-dibromo-5-[8-[tert-butyl(diphenyl)silyl]oxyoctyl]thieno[3,4-c]pyrrole-4,6-dione?

The canonical SMILES for 1,3-dibromo-5-[8-[tert-butyl(diphenyl)silyl]oxyoctyl]thieno[3,4-c]pyrrole-4,6-dione is CC(C)(C)[Si](OCCCCCCCCN1C(=O)c2c(Br)sc(Br)c2C1=O)(c1ccccc1)c1ccccc1.

What is the InChIKey of 1,3-dibromo-5-[8-[tert-butyl(diphenyl)silyl]oxyoctyl]thieno[3,4-c]pyrrole-4,6-dione?

The InChIKey is NEHCQLXIVWFIAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35Br2NO3SSi/c1-30(2,3)38(22-16-10-8-11-17-22,23-18-12-9-13-19-23)36-21-15-7-5-4-6-14-20-33-28(34)24-25(29(33)35)27(32)37-26(24)31/h8-13,16-19H,4-7,14-15,20-21H2,1-3H3.

What are the key properties of 1,3-dibromo-5-[8-[tert-butyl(diphenyl)silyl]oxyoctyl]thieno[3,4-c]pyrrole-4,6-dione?

1,3-dibromo-5-[8-[tert-butyl(diphenyl)silyl]oxyoctyl]thieno[3,4-c]pyrrole-4,6-dione has a molecular weight of 677.58 g/mol, XLogP of 7.79, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-dibromo-5-[8-[tert-butyl(diphenyl)silyl]oxyoctyl]thieno[3,4-c]pyrrole-4,6-dione is sourced from PubChem (CID 140789723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).