1,4-bis(5-methylthiophen-2-yl)-2,5-bis[2-(2-octyldodecoxy)ethyl]pyrrolo[3,4-c]pyrrole-3,6-dione

C60H100N2O4S2 — CID 153316307

About 1,4-bis(5-methylthiophen-2-yl)-2,5-bis[2-(2-octyldodecoxy)ethyl]pyrrolo[3,4-c]pyrrole-3,6-dione

1,4-bis(5-methylthiophen-2-yl)-2,5-bis[2-(2-octyldodecoxy)ethyl]pyrrolo[3,4-c]pyrrole-3,6-dione (PubChem CID 153316307) has the molecular formula C60H100N2O4S2 and a molecular weight of 977.60 g/mol. Its IUPAC name is 1,4-bis(5-methylthiophen-2-yl)-2,5-bis[2-(2-octyldodecoxy)ethyl]pyrrolo[3,4-c]pyrrole-3,6-dione.

Molecular Properties

• Compound Name: 1,4-bis(5-methylthiophen-2-yl)-2,5-bis[2-(2-octyldodecoxy)ethyl]pyrrolo[3,4-c]pyrrole-3,6-dione
• PubChem CID: 153316307
• Molecular Formula: C60H100N2O4S2
• Molecular Weight: 977.60 g/mol
• Exact Mass: 976.71
• IUPAC Name: 1,4-bis(5-methylthiophen-2-yl)-2,5-bis[2-(2-octyldodecoxy)ethyl]pyrrolo[3,4-c]pyrrole-3,6-dione
• SMILES: CCCCCCCCCCC(CCCCCCCC)COCCN1C(=O)C2=C(c3ccc(C)s3)N(CCOCC(CCCCCCCC)CCCCCCCCCC)C(=O)C2=C1c1ccc(C)s1
• InChI: InChI=1S/C60H100N2O4S2/c1-7-11-15-19-23-25-29-33-37-51(35-31-27-21-17-13-9-3)47-65-45-43-61-57(53-41-39-49(5)67-53)55-56(59(61)63)58(54-42-40-50(6)68-54)62(60(55)64)44-46-66-48-52(36-32-28-22-18-14-10-4)38-34-30-26-24-20-16-12-8-2/h39-42,51-52H,7-38,43-48H2,1-6H3
• InChIKey: IXFZFZMCWBZUNM-UHFFFAOYSA-N
• XLogP: 18.06
• TPSA: 59.08 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 44
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	977.60
LogP ≤ 5	18.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,4-bis(5-methylthiophen-2-yl)-2,5-bis[2-(2-octyldodecoxy)ethyl]pyrrolo[3,4-c]pyrrole-3,6-dione?

The IUPAC name of 1,4-bis(5-methylthiophen-2-yl)-2,5-bis[2-(2-octyldodecoxy)ethyl]pyrrolo[3,4-c]pyrrole-3,6-dione (CID 153316307) is 1,4-bis(5-methylthiophen-2-yl)-2,5-bis[2-(2-octyldodecoxy)ethyl]pyrrolo[3,4-c]pyrrole-3,6-dione.

What is the SMILES notation for 1,4-bis(5-methylthiophen-2-yl)-2,5-bis[2-(2-octyldodecoxy)ethyl]pyrrolo[3,4-c]pyrrole-3,6-dione?

The canonical SMILES for 1,4-bis(5-methylthiophen-2-yl)-2,5-bis[2-(2-octyldodecoxy)ethyl]pyrrolo[3,4-c]pyrrole-3,6-dione is CCCCCCCCCCC(CCCCCCCC)COCCN1C(=O)C2=C(c3ccc(C)s3)N(CCOCC(CCCCCCCC)CCCCCCCCCC)C(=O)C2=C1c1ccc(C)s1.

What is the InChIKey of 1,4-bis(5-methylthiophen-2-yl)-2,5-bis[2-(2-octyldodecoxy)ethyl]pyrrolo[3,4-c]pyrrole-3,6-dione?

The InChIKey is IXFZFZMCWBZUNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H100N2O4S2/c1-7-11-15-19-23-25-29-33-37-51(35-31-27-21-17-13-9-3)47-65-45-43-61-57(53-41-39-49(5)67-53)55-56(59(61)63)58(54-42-40-50(6)68-54)62(60(55)64)44-46-66-48-52(36-32-28-22-18-14-10-4)38-34-30-26-24-20-16-12-8-2/h39-42,51-52H,7-38,43-48H2,1-6H3.

What are the key properties of 1,4-bis(5-methylthiophen-2-yl)-2,5-bis[2-(2-octyldodecoxy)ethyl]pyrrolo[3,4-c]pyrrole-3,6-dione?

1,4-bis(5-methylthiophen-2-yl)-2,5-bis[2-(2-octyldodecoxy)ethyl]pyrrolo[3,4-c]pyrrole-3,6-dione has a molecular weight of 977.60 g/mol, XLogP of 18.06, 44 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1,4-bis(5-methylthiophen-2-yl)-2,5-bis[2-(2-octyldodecoxy)ethyl]pyrrolo[3,4-c]pyrrole-3,6-dione is sourced from PubChem (CID 153316307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).