5-(2-decylicosa-3,5,7,9,11,13,15,17,19-nonaynyl)-1-[5-(2-methylthieno[3,2-b]thiophen-5-yl)thiophen-2-yl]-4-(5-methylthiophen-2-yl)-2-(2-octyldodecyl)pyrrolo[3,4-c]pyrrole-3,6-dione

C72H78N2O2S4 — CID 140958049

About 5-(2-decylicosa-3,5,7,9,11,13,15,17,19-nonaynyl)-1-[5-(2-methylthieno[3,2-b]thiophen-5-yl)thiophen-2-yl]-4-(5-methylthiophen-2-yl)-2-(2-octyldodecyl)pyrrolo[3,4-c]pyrrole-3,6-dione

5-(2-decylicosa-3,5,7,9,11,13,15,17,19-nonaynyl)-1-[5-(2-methylthieno[3,2-b]thiophen-5-yl)thiophen-2-yl]-4-(5-methylthiophen-2-yl)-2-(2-octyldodecyl)pyrrolo[3,4-c]pyrrole-3,6-dione (PubChem CID 140958049) has the molecular formula C72H78N2O2S4 and a molecular weight of 1131.70 g/mol. Its IUPAC name is 5-(2-decylicosa-3,5,7,9,11,13,15,17,19-nonaynyl)-1-[5-(2-methylthieno[3,2-b]thiophen-5-yl)thiophen-2-yl]-4-(5-methylthiophen-2-yl)-2-(2-octyldodecyl)pyrrolo[3,4-c]pyrrole-3,6-dione.

Molecular Properties

• Compound Name: 5-(2-decylicosa-3,5,7,9,11,13,15,17,19-nonaynyl)-1-[5-(2-methylthieno[3,2-b]thiophen-5-yl)thiophen-2-yl]-4-(5-methylthiophen-2-yl)-2-(2-octyldodecyl)pyrrolo[3,4-c]pyrrole-3,6-dione
• PubChem CID: 140958049
• Molecular Formula: C72H78N2O2S4
• Molecular Weight: 1131.70 g/mol
• Exact Mass: 1130.49
• IUPAC Name: 5-(2-decylicosa-3,5,7,9,11,13,15,17,19-nonaynyl)-1-[5-(2-methylthieno[3,2-b]thiophen-5-yl)thiophen-2-yl]-4-(5-methylthiophen-2-yl)-2-(2-octyldodecyl)pyrrolo[3,4-c]pyrrole-3,6-dione
• SMILES: C#CC#CC#CC#CC#CC#CC#CC#CC#CC(CCCCCCCCCC)CN1C(=O)C2=C(c3ccc(-c4cc5sc(C)cc5s4)s3)N(CC(CCCCCCCC)CCCCCCCCCC)C(=O)C2=C1c1ccc(C)s1
• InChI: InChI=1S/C72H78N2O2S4/c1-7-11-15-19-23-26-27-28-29-30-31-32-33-36-40-44-47-59(46-42-38-34-24-20-16-12-8-2)55-73-69(62-50-49-57(5)77-62)67-68(72(73)76)70(63-52-51-61(79-63)65-54-66-64(80-65)53-58(6)78-66)74(71(67)75)56-60(45-41-37-22-18-14-10-4)48-43-39-35-25-21-17-13-9-3/h1,49-54,59-60H,8-10,12-14,16-18,20-22,24-25,34-35,37-39,41-43,45-46,48,55-56H2,2-6H3
• InChIKey: QUBCHDQHMRWAOH-UHFFFAOYSA-N
• XLogP: 17.88
• TPSA: 40.62 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 32
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1131.70
LogP ≤ 5	17.88
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': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(2-decylicosa-3,5,7,9,11,13,15,17,19-nonaynyl)-1-[5-(2-methylthieno[3,2-b]thiophen-5-yl)thiophen-2-yl]-4-(5-methylthiophen-2-yl)-2-(2-octyldodecyl)pyrrolo[3,4-c]pyrrole-3,6-dione?

The IUPAC name of 5-(2-decylicosa-3,5,7,9,11,13,15,17,19-nonaynyl)-1-[5-(2-methylthieno[3,2-b]thiophen-5-yl)thiophen-2-yl]-4-(5-methylthiophen-2-yl)-2-(2-octyldodecyl)pyrrolo[3,4-c]pyrrole-3,6-dione (CID 140958049) is 5-(2-decylicosa-3,5,7,9,11,13,15,17,19-nonaynyl)-1-[5-(2-methylthieno[3,2-b]thiophen-5-yl)thiophen-2-yl]-4-(5-methylthiophen-2-yl)-2-(2-octyldodecyl)pyrrolo[3,4-c]pyrrole-3,6-dione.

What is the SMILES notation for 5-(2-decylicosa-3,5,7,9,11,13,15,17,19-nonaynyl)-1-[5-(2-methylthieno[3,2-b]thiophen-5-yl)thiophen-2-yl]-4-(5-methylthiophen-2-yl)-2-(2-octyldodecyl)pyrrolo[3,4-c]pyrrole-3,6-dione?

The canonical SMILES for 5-(2-decylicosa-3,5,7,9,11,13,15,17,19-nonaynyl)-1-[5-(2-methylthieno[3,2-b]thiophen-5-yl)thiophen-2-yl]-4-(5-methylthiophen-2-yl)-2-(2-octyldodecyl)pyrrolo[3,4-c]pyrrole-3,6-dione is C#CC#CC#CC#CC#CC#CC#CC#CC#CC(CCCCCCCCCC)CN1C(=O)C2=C(c3ccc(-c4cc5sc(C)cc5s4)s3)N(CC(CCCCCCCC)CCCCCCCCCC)C(=O)C2=C1c1ccc(C)s1.

What is the InChIKey of 5-(2-decylicosa-3,5,7,9,11,13,15,17,19-nonaynyl)-1-[5-(2-methylthieno[3,2-b]thiophen-5-yl)thiophen-2-yl]-4-(5-methylthiophen-2-yl)-2-(2-octyldodecyl)pyrrolo[3,4-c]pyrrole-3,6-dione?

The InChIKey is QUBCHDQHMRWAOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H78N2O2S4/c1-7-11-15-19-23-26-27-28-29-30-31-32-33-36-40-44-47-59(46-42-38-34-24-20-16-12-8-2)55-73-69(62-50-49-57(5)77-62)67-68(72(73)76)70(63-52-51-61(79-63)65-54-66-64(80-65)53-58(6)78-66)74(71(67)75)56-60(45-41-37-22-18-14-10-4)48-43-39-35-25-21-17-13-9-3/h1,49-54,59-60H,8-10,12-14,16-18,20-22,24-25,34-35,37-39,41-43,45-46,48,55-56H2,2-6H3.

What are the key properties of 5-(2-decylicosa-3,5,7,9,11,13,15,17,19-nonaynyl)-1-[5-(2-methylthieno[3,2-b]thiophen-5-yl)thiophen-2-yl]-4-(5-methylthiophen-2-yl)-2-(2-octyldodecyl)pyrrolo[3,4-c]pyrrole-3,6-dione?

5-(2-decylicosa-3,5,7,9,11,13,15,17,19-nonaynyl)-1-[5-(2-methylthieno[3,2-b]thiophen-5-yl)thiophen-2-yl]-4-(5-methylthiophen-2-yl)-2-(2-octyldodecyl)pyrrolo[3,4-c]pyrrole-3,6-dione has a molecular weight of 1131.70 g/mol, XLogP of 17.88, 32 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-decylicosa-3,5,7,9,11,13,15,17,19-nonaynyl)-1-[5-(2-methylthieno[3,2-b]thiophen-5-yl)thiophen-2-yl]-4-(5-methylthiophen-2-yl)-2-(2-octyldodecyl)pyrrolo[3,4-c]pyrrole-3,6-dione is sourced from PubChem (CID 140958049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).