1-methyl-4-[5-[5-[(E)-2-[5-(5-methylthiophen-2-yl)selenophen-2-yl]ethenyl]selenophen-2-yl]thiophen-2-yl]-2,5-bis[5-[4-(2-octyldodecyl)phenoxy]pentyl]pyrrolo[3,4-c]pyrrole-3,6-dione

C88H126N2O4S2Se2 — CID 140874244

About 1-methyl-4-[5-[5-[(E)-2-[5-(5-methylthiophen-2-yl)selenophen-2-yl]ethenyl]selenophen-2-yl]thiophen-2-yl]-2,5-bis[5-[4-(2-octyldodecyl)phenoxy]pentyl]pyrrolo[3,4-c]pyrrole-3,6-dione

1-methyl-4-[5-[5-[(E)-2-[5-(5-methylthiophen-2-yl)selenophen-2-yl]ethenyl]selenophen-2-yl]thiophen-2-yl]-2,5-bis[5-[4-(2-octyldodecyl)phenoxy]pentyl]pyrrolo[3,4-c]pyrrole-3,6-dione (PubChem CID 140874244) has the molecular formula C88H126N2O4S2Se2 and a molecular weight of 1498.04 g/mol. Its IUPAC name is 1-methyl-4-[5-[5-[(E)-2-[5-(5-methylthiophen-2-yl)selenophen-2-yl]ethenyl]selenophen-2-yl]thiophen-2-yl]-2,5-bis[5-[4-(2-octyldodecyl)phenoxy]pentyl]pyrrolo[3,4-c]pyrrole-3,6-dione.

Molecular Properties

• Compound Name: 1-methyl-4-[5-[5-[(E)-2-[5-(5-methylthiophen-2-yl)selenophen-2-yl]ethenyl]selenophen-2-yl]thiophen-2-yl]-2,5-bis[5-[4-(2-octyldodecyl)phenoxy]pentyl]pyrrolo[3,4-c]pyrrole-3,6-dione
• PubChem CID: 140874244
• Molecular Formula: C88H126N2O4S2Se2
• Molecular Weight: 1498.04 g/mol
• Exact Mass: 1498.75
• IUPAC Name: 1-methyl-4-[5-[5-[(E)-2-[5-(5-methylthiophen-2-yl)selenophen-2-yl]ethenyl]selenophen-2-yl]thiophen-2-yl]-2,5-bis[5-[4-(2-octyldodecyl)phenoxy]pentyl]pyrrolo[3,4-c]pyrrole-3,6-dione
• SMILES: CCCCCCCCCCC(CCCCCCCC)Cc1ccc(OCCCCCN2C(=O)C3=C(c4ccc(-c5ccc(/C=C/c6ccc(-c7ccc(C)s7)[se]6)[se]5)s4)N(CCCCCOc4ccc(CC(CCCCCCCC)CCCCCCCCCC)cc4)C(=O)C3=C2C)cc1
• InChI: InChI=1S/C88H126N2O4S2Se2/c1-7-11-15-19-23-25-29-35-43-71(41-33-27-21-17-13-9-3)67-73-46-50-75(51-47-73)93-65-39-31-37-63-89-70(6)84-85(88(89)92)86(81-60-59-80(96-81)83-62-57-78(98-83)55-54-77-56-61-82(97-77)79-58-45-69(5)95-79)90(87(84)91)64-38-32-40-66-94-76-52-48-74(49-53-76)68-72(42-34-28-22-18-14-10-4)44-36-30-26-24-20-16-12-8-2/h45-62,71-72H,7-44,63-68H2,1-6H3/b55-54+
• InChIKey: LXQUUHICIYPTBT-SBZZGWGOSA-N
• XLogP: 25.78
• TPSA: 59.08 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 55
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1498.04
LogP ≤ 5	25.78
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'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[5-[5-[(E)-2-[5-(5-methylthiophen-2-yl)selenophen-2-yl]ethenyl]selenophen-2-yl]thiophen-2-yl]-2,5-bis[5-[4-(2-octyldodecyl)phenoxy]pentyl]pyrrolo[3,4-c]pyrrole-3,6-dione?

The IUPAC name of 1-methyl-4-[5-[5-[(E)-2-[5-(5-methylthiophen-2-yl)selenophen-2-yl]ethenyl]selenophen-2-yl]thiophen-2-yl]-2,5-bis[5-[4-(2-octyldodecyl)phenoxy]pentyl]pyrrolo[3,4-c]pyrrole-3,6-dione (CID 140874244) is 1-methyl-4-[5-[5-[(E)-2-[5-(5-methylthiophen-2-yl)selenophen-2-yl]ethenyl]selenophen-2-yl]thiophen-2-yl]-2,5-bis[5-[4-(2-octyldodecyl)phenoxy]pentyl]pyrrolo[3,4-c]pyrrole-3,6-dione.

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

The canonical SMILES for 1-methyl-4-[5-[5-[(E)-2-[5-(5-methylthiophen-2-yl)selenophen-2-yl]ethenyl]selenophen-2-yl]thiophen-2-yl]-2,5-bis[5-[4-(2-octyldodecyl)phenoxy]pentyl]pyrrolo[3,4-c]pyrrole-3,6-dione is CCCCCCCCCCC(CCCCCCCC)Cc1ccc(OCCCCCN2C(=O)C3=C(c4ccc(-c5ccc(/C=C/c6ccc(-c7ccc(C)s7)[se]6)[se]5)s4)N(CCCCCOc4ccc(CC(CCCCCCCC)CCCCCCCCCC)cc4)C(=O)C3=C2C)cc1.

What is the InChIKey of 1-methyl-4-[5-[5-[(E)-2-[5-(5-methylthiophen-2-yl)selenophen-2-yl]ethenyl]selenophen-2-yl]thiophen-2-yl]-2,5-bis[5-[4-(2-octyldodecyl)phenoxy]pentyl]pyrrolo[3,4-c]pyrrole-3,6-dione?

The InChIKey is LXQUUHICIYPTBT-SBZZGWGOSA-N. The full InChI is InChI=1S/C88H126N2O4S2Se2/c1-7-11-15-19-23-25-29-35-43-71(41-33-27-21-17-13-9-3)67-73-46-50-75(51-47-73)93-65-39-31-37-63-89-70(6)84-85(88(89)92)86(81-60-59-80(96-81)83-62-57-78(98-83)55-54-77-56-61-82(97-77)79-58-45-69(5)95-79)90(87(84)91)64-38-32-40-66-94-76-52-48-74(49-53-76)68-72(42-34-28-22-18-14-10-4)44-36-30-26-24-20-16-12-8-2/h45-62,71-72H,7-44,63-68H2,1-6H3/b55-54+.

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

1-methyl-4-[5-[5-[(E)-2-[5-(5-methylthiophen-2-yl)selenophen-2-yl]ethenyl]selenophen-2-yl]thiophen-2-yl]-2,5-bis[5-[4-(2-octyldodecyl)phenoxy]pentyl]pyrrolo[3,4-c]pyrrole-3,6-dione has a molecular weight of 1498.04 g/mol, XLogP of 25.78, 55 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-4-[5-[5-[(E)-2-[5-(5-methylthiophen-2-yl)selenophen-2-yl]ethenyl]selenophen-2-yl]thiophen-2-yl]-2,5-bis[5-[4-(2-octyldodecyl)phenoxy]pentyl]pyrrolo[3,4-c]pyrrole-3,6-dione is sourced from PubChem (CID 140874244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).