2,5-bis(2-octyldodecyl)-1-thiophen-2-yl-4-[5-[5-[(E)-2-thiophen-2-ylethenyl]thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione

C64H94N2O2S4 — CID 102363279

About 2,5-bis(2-octyldodecyl)-1-thiophen-2-yl-4-[5-[5-[(E)-2-thiophen-2-ylethenyl]thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione

2,5-bis(2-octyldodecyl)-1-thiophen-2-yl-4-[5-[5-[(E)-2-thiophen-2-ylethenyl]thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione (PubChem CID 102363279) has the molecular formula C64H94N2O2S4 and a molecular weight of 1051.74 g/mol. Its IUPAC name is 2,5-bis(2-octyldodecyl)-1-thiophen-2-yl-4-[5-[5-[(E)-2-thiophen-2-ylethenyl]thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione.

Molecular Properties

• Compound Name: 2,5-bis(2-octyldodecyl)-1-thiophen-2-yl-4-[5-[5-[(E)-2-thiophen-2-ylethenyl]thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
• PubChem CID: 102363279
• Molecular Formula: C64H94N2O2S4
• Molecular Weight: 1051.74 g/mol
• Exact Mass: 1050.62
• IUPAC Name: 2,5-bis(2-octyldodecyl)-1-thiophen-2-yl-4-[5-[5-[(E)-2-thiophen-2-ylethenyl]thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
• SMILES: CCCCCCCCCCC(CCCCCCCC)CN1C(=O)C2=C(c3ccc(-c4ccc(/C=C/c5cccs5)s4)s3)N(CC(CCCCCCCC)CCCCCCCCCC)C(=O)C2=C1c1cccs1
• InChI: InChI=1S/C64H94N2O2S4/c1-5-9-13-17-21-23-27-31-37-51(35-29-25-19-15-11-7-3)49-65-61(57-40-34-48-70-57)59-60(64(65)68)62(58-46-45-56(72-58)55-44-43-54(71-55)42-41-53-39-33-47-69-53)66(63(59)67)50-52(36-30-26-20-16-12-8-4)38-32-28-24-22-18-14-10-6-2/h33-34,39-48,51-52H,5-32,35-38,49-50H2,1-4H3/b42-41+
• InChIKey: SRFFHDJTKPUBNK-WQVHNPAPSA-N
• XLogP: 21.37
• TPSA: 40.62 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 41
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1051.74
LogP ≤ 5	21.37
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 2,5-bis(2-octyldodecyl)-1-thiophen-2-yl-4-[5-[5-[(E)-2-thiophen-2-ylethenyl]thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione?

The IUPAC name of 2,5-bis(2-octyldodecyl)-1-thiophen-2-yl-4-[5-[5-[(E)-2-thiophen-2-ylethenyl]thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione (CID 102363279) is 2,5-bis(2-octyldodecyl)-1-thiophen-2-yl-4-[5-[5-[(E)-2-thiophen-2-ylethenyl]thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione.

What is the SMILES notation for 2,5-bis(2-octyldodecyl)-1-thiophen-2-yl-4-[5-[5-[(E)-2-thiophen-2-ylethenyl]thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione?

The canonical SMILES for 2,5-bis(2-octyldodecyl)-1-thiophen-2-yl-4-[5-[5-[(E)-2-thiophen-2-ylethenyl]thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione is CCCCCCCCCCC(CCCCCCCC)CN1C(=O)C2=C(c3ccc(-c4ccc(/C=C/c5cccs5)s4)s3)N(CC(CCCCCCCC)CCCCCCCCCC)C(=O)C2=C1c1cccs1.

What is the InChIKey of 2,5-bis(2-octyldodecyl)-1-thiophen-2-yl-4-[5-[5-[(E)-2-thiophen-2-ylethenyl]thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione?

The InChIKey is SRFFHDJTKPUBNK-WQVHNPAPSA-N. The full InChI is InChI=1S/C64H94N2O2S4/c1-5-9-13-17-21-23-27-31-37-51(35-29-25-19-15-11-7-3)49-65-61(57-40-34-48-70-57)59-60(64(65)68)62(58-46-45-56(72-58)55-44-43-54(71-55)42-41-53-39-33-47-69-53)66(63(59)67)50-52(36-30-26-20-16-12-8-4)38-32-28-24-22-18-14-10-6-2/h33-34,39-48,51-52H,5-32,35-38,49-50H2,1-4H3/b42-41+.

What are the key properties of 2,5-bis(2-octyldodecyl)-1-thiophen-2-yl-4-[5-[5-[(E)-2-thiophen-2-ylethenyl]thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione?

2,5-bis(2-octyldodecyl)-1-thiophen-2-yl-4-[5-[5-[(E)-2-thiophen-2-ylethenyl]thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione has a molecular weight of 1051.74 g/mol, XLogP of 21.37, 41 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-bis(2-octyldodecyl)-1-thiophen-2-yl-4-[5-[5-[(E)-2-thiophen-2-ylethenyl]thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione is sourced from PubChem (CID 102363279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).