4,7-bis(5-bromo-6-octylthieno[3,2-b]thiophen-2-yl)-2-(2-butyloctyl)isoindole-1,3-dione

C48H63Br2NO2S4 — CID 142749692

About 4,7-bis(5-bromo-6-octylthieno[3,2-b]thiophen-2-yl)-2-(2-butyloctyl)isoindole-1,3-dione

4,7-bis(5-bromo-6-octylthieno[3,2-b]thiophen-2-yl)-2-(2-butyloctyl)isoindole-1,3-dione (PubChem CID 142749692) has the molecular formula C48H63Br2NO2S4 and a molecular weight of 974.11 g/mol. Its IUPAC name is 4,7-bis(5-bromo-6-octylthieno[3,2-b]thiophen-2-yl)-2-(2-butyloctyl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4,7-bis(5-bromo-6-octylthieno[3,2-b]thiophen-2-yl)-2-(2-butyloctyl)isoindole-1,3-dione
• PubChem CID: 142749692
• Molecular Formula: C48H63Br2NO2S4
• Molecular Weight: 974.11 g/mol
• Exact Mass: 971.21
• IUPAC Name: 4,7-bis(5-bromo-6-octylthieno[3,2-b]thiophen-2-yl)-2-(2-butyloctyl)isoindole-1,3-dione
• SMILES: CCCCCCCCc1c(Br)sc2cc(-c3ccc(-c4cc5sc(Br)c(CCCCCCCC)c5s4)c4c3C(=O)N(CC(CCCC)CCCCCC)C4=O)sc12
• InChI: InChI=1S/C48H63Br2NO2S4/c1-5-9-13-16-18-21-25-35-43-39(56-45(35)49)29-37(54-43)33-27-28-34(38-30-40-44(55-38)36(46(50)57-40)26-22-19-17-14-10-6-2)42-41(33)47(52)51(48(42)53)31-32(23-12-8-4)24-20-15-11-7-3/h27-30,32H,5-26,31H2,1-4H3
• InChIKey: LYETZUVREKTBJM-UHFFFAOYSA-N
• XLogP: 18.28
• TPSA: 37.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 26
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	974.11
LogP ≤ 5	18.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,7-bis(5-bromo-6-octylthieno[3,2-b]thiophen-2-yl)-2-(2-butyloctyl)isoindole-1,3-dione?

The IUPAC name of 4,7-bis(5-bromo-6-octylthieno[3,2-b]thiophen-2-yl)-2-(2-butyloctyl)isoindole-1,3-dione (CID 142749692) is 4,7-bis(5-bromo-6-octylthieno[3,2-b]thiophen-2-yl)-2-(2-butyloctyl)isoindole-1,3-dione.

What is the SMILES notation for 4,7-bis(5-bromo-6-octylthieno[3,2-b]thiophen-2-yl)-2-(2-butyloctyl)isoindole-1,3-dione?

The canonical SMILES for 4,7-bis(5-bromo-6-octylthieno[3,2-b]thiophen-2-yl)-2-(2-butyloctyl)isoindole-1,3-dione is CCCCCCCCc1c(Br)sc2cc(-c3ccc(-c4cc5sc(Br)c(CCCCCCCC)c5s4)c4c3C(=O)N(CC(CCCC)CCCCCC)C4=O)sc12.

What is the InChIKey of 4,7-bis(5-bromo-6-octylthieno[3,2-b]thiophen-2-yl)-2-(2-butyloctyl)isoindole-1,3-dione?

The InChIKey is LYETZUVREKTBJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H63Br2NO2S4/c1-5-9-13-16-18-21-25-35-43-39(56-45(35)49)29-37(54-43)33-27-28-34(38-30-40-44(55-38)36(46(50)57-40)26-22-19-17-14-10-6-2)42-41(33)47(52)51(48(42)53)31-32(23-12-8-4)24-20-15-11-7-3/h27-30,32H,5-26,31H2,1-4H3.

What are the key properties of 4,7-bis(5-bromo-6-octylthieno[3,2-b]thiophen-2-yl)-2-(2-butyloctyl)isoindole-1,3-dione?

4,7-bis(5-bromo-6-octylthieno[3,2-b]thiophen-2-yl)-2-(2-butyloctyl)isoindole-1,3-dione has a molecular weight of 974.11 g/mol, XLogP of 18.28, 26 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4,7-bis(5-bromo-6-octylthieno[3,2-b]thiophen-2-yl)-2-(2-butyloctyl)isoindole-1,3-dione is sourced from PubChem (CID 142749692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).