2,5-bis(2-hexyldecyl)-1-(5-methylfuran-2-yl)-4-[5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]furan-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione

C56H80N2O4S2 — CID 90076574

About 2,5-bis(2-hexyldecyl)-1-(5-methylfuran-2-yl)-4-[5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]furan-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione

2,5-bis(2-hexyldecyl)-1-(5-methylfuran-2-yl)-4-[5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]furan-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione (PubChem CID 90076574) has the molecular formula C56H80N2O4S2 and a molecular weight of 909.40 g/mol. Its IUPAC name is 2,5-bis(2-hexyldecyl)-1-(5-methylfuran-2-yl)-4-[5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]furan-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione.

Molecular Properties

• Compound Name: 2,5-bis(2-hexyldecyl)-1-(5-methylfuran-2-yl)-4-[5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]furan-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
• PubChem CID: 90076574
• Molecular Formula: C56H80N2O4S2
• Molecular Weight: 909.40 g/mol
• Exact Mass: 908.56
• IUPAC Name: 2,5-bis(2-hexyldecyl)-1-(5-methylfuran-2-yl)-4-[5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]furan-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
• SMILES: CCCCCCCCC(CCCCCC)CN1C(=O)C2=C(c3ccc(-c4ccc(-c5ccc(C)s5)s4)o3)N(CC(CCCCCC)CCCCCCCC)C(=O)C2=C1c1ccc(C)o1
• InChI: InChI=1S/C56H80N2O4S2/c1-7-11-15-19-21-25-29-43(27-23-17-13-9-3)39-57-53(46-33-31-41(5)61-46)51-52(56(57)60)54(47-35-34-45(62-47)48-37-38-50(64-48)49-36-32-42(6)63-49)58(55(51)59)40-44(28-24-18-14-10-4)30-26-22-20-16-12-8-2/h31-38,43-44H,7-30,39-40H2,1-6H3
• InChIKey: DIUKWJWSABQGBG-UHFFFAOYSA-N
• XLogP: 17.43
• TPSA: 66.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 32
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	909.40
LogP ≤ 5	17.43
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-hexyldecyl)-1-(5-methylfuran-2-yl)-4-[5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]furan-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione?

The IUPAC name of 2,5-bis(2-hexyldecyl)-1-(5-methylfuran-2-yl)-4-[5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]furan-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione (CID 90076574) is 2,5-bis(2-hexyldecyl)-1-(5-methylfuran-2-yl)-4-[5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]furan-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione.

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

The canonical SMILES for 2,5-bis(2-hexyldecyl)-1-(5-methylfuran-2-yl)-4-[5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]furan-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione is CCCCCCCCC(CCCCCC)CN1C(=O)C2=C(c3ccc(-c4ccc(-c5ccc(C)s5)s4)o3)N(CC(CCCCCC)CCCCCCCC)C(=O)C2=C1c1ccc(C)o1.

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

The InChIKey is DIUKWJWSABQGBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H80N2O4S2/c1-7-11-15-19-21-25-29-43(27-23-17-13-9-3)39-57-53(46-33-31-41(5)61-46)51-52(56(57)60)54(47-35-34-45(62-47)48-37-38-50(64-48)49-36-32-42(6)63-49)58(55(51)59)40-44(28-24-18-14-10-4)30-26-22-20-16-12-8-2/h31-38,43-44H,7-30,39-40H2,1-6H3.

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

2,5-bis(2-hexyldecyl)-1-(5-methylfuran-2-yl)-4-[5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]furan-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione has a molecular weight of 909.40 g/mol, XLogP of 17.43, 32 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-bis(2-hexyldecyl)-1-(5-methylfuran-2-yl)-4-[5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]furan-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione is sourced from PubChem (CID 90076574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).