1,3-bis(5-bromo-6-hexylthieno[3,2-b]thiophen-2-yl)-5-(2-hexyldecyl)thieno[3,4-c]pyrrole-4,6-dione

C46H61Br2NO2S5 — CID 118625918

About 1,3-bis(5-bromo-6-hexylthieno[3,2-b]thiophen-2-yl)-5-(2-hexyldecyl)thieno[3,4-c]pyrrole-4,6-dione

1,3-bis(5-bromo-6-hexylthieno[3,2-b]thiophen-2-yl)-5-(2-hexyldecyl)thieno[3,4-c]pyrrole-4,6-dione (PubChem CID 118625918) has the molecular formula C46H61Br2NO2S5 and a molecular weight of 980.14 g/mol. Its IUPAC name is 1,3-bis(5-bromo-6-hexylthieno[3,2-b]thiophen-2-yl)-5-(2-hexyldecyl)thieno[3,4-c]pyrrole-4,6-dione.

Molecular Properties

• Compound Name: 1,3-bis(5-bromo-6-hexylthieno[3,2-b]thiophen-2-yl)-5-(2-hexyldecyl)thieno[3,4-c]pyrrole-4,6-dione
• PubChem CID: 118625918
• Molecular Formula: C46H61Br2NO2S5
• Molecular Weight: 980.14 g/mol
• Exact Mass: 977.17
• IUPAC Name: 1,3-bis(5-bromo-6-hexylthieno[3,2-b]thiophen-2-yl)-5-(2-hexyldecyl)thieno[3,4-c]pyrrole-4,6-dione
• SMILES: CCCCCCCCC(CCCCCC)CN1C(=O)c2c(-c3cc4sc(Br)c(CCCCCC)c4s3)sc(-c3cc4sc(Br)c(CCCCCC)c4s3)c2C1=O
• InChI: InChI=1S/C46H61Br2NO2S5/c1-5-9-13-17-18-20-24-30(23-19-14-10-6-2)29-49-45(50)37-38(46(49)51)42(36-28-34-40(53-36)32(44(48)55-34)26-22-16-12-8-4)56-41(37)35-27-33-39(52-35)31(43(47)54-33)25-21-15-11-7-3/h27-28,30H,5-26,29H2,1-4H3
• InChIKey: ZHVNURHQBFITSI-UHFFFAOYSA-N
• XLogP: 18.34
• TPSA: 37.38 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 26
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	980.14
LogP ≤ 5	18.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 1,3-bis(5-bromo-6-hexylthieno[3,2-b]thiophen-2-yl)-5-(2-hexyldecyl)thieno[3,4-c]pyrrole-4,6-dione?

The IUPAC name of 1,3-bis(5-bromo-6-hexylthieno[3,2-b]thiophen-2-yl)-5-(2-hexyldecyl)thieno[3,4-c]pyrrole-4,6-dione (CID 118625918) is 1,3-bis(5-bromo-6-hexylthieno[3,2-b]thiophen-2-yl)-5-(2-hexyldecyl)thieno[3,4-c]pyrrole-4,6-dione.

What is the SMILES notation for 1,3-bis(5-bromo-6-hexylthieno[3,2-b]thiophen-2-yl)-5-(2-hexyldecyl)thieno[3,4-c]pyrrole-4,6-dione?

The canonical SMILES for 1,3-bis(5-bromo-6-hexylthieno[3,2-b]thiophen-2-yl)-5-(2-hexyldecyl)thieno[3,4-c]pyrrole-4,6-dione is CCCCCCCCC(CCCCCC)CN1C(=O)c2c(-c3cc4sc(Br)c(CCCCCC)c4s3)sc(-c3cc4sc(Br)c(CCCCCC)c4s3)c2C1=O.

What is the InChIKey of 1,3-bis(5-bromo-6-hexylthieno[3,2-b]thiophen-2-yl)-5-(2-hexyldecyl)thieno[3,4-c]pyrrole-4,6-dione?

The InChIKey is ZHVNURHQBFITSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H61Br2NO2S5/c1-5-9-13-17-18-20-24-30(23-19-14-10-6-2)29-49-45(50)37-38(46(49)51)42(36-28-34-40(53-36)32(44(48)55-34)26-22-16-12-8-4)56-41(37)35-27-33-39(52-35)31(43(47)54-33)25-21-15-11-7-3/h27-28,30H,5-26,29H2,1-4H3.

What are the key properties of 1,3-bis(5-bromo-6-hexylthieno[3,2-b]thiophen-2-yl)-5-(2-hexyldecyl)thieno[3,4-c]pyrrole-4,6-dione?

1,3-bis(5-bromo-6-hexylthieno[3,2-b]thiophen-2-yl)-5-(2-hexyldecyl)thieno[3,4-c]pyrrole-4,6-dione has a molecular weight of 980.14 g/mol, XLogP of 18.34, 26 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-bis(5-bromo-6-hexylthieno[3,2-b]thiophen-2-yl)-5-(2-hexyldecyl)thieno[3,4-c]pyrrole-4,6-dione is sourced from PubChem (CID 118625918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).