1-methyl-2-(2-methyldodecyl)-4-[5-[5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-(2-octyldodecyl)pyrrolo[3,4-c]pyrrole-3,6-dione

C57H82N2O2S4 — CID 161292579

About 1-methyl-2-(2-methyldodecyl)-4-[5-[5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-(2-octyldodecyl)pyrrolo[3,4-c]pyrrole-3,6-dione

1-methyl-2-(2-methyldodecyl)-4-[5-[5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-(2-octyldodecyl)pyrrolo[3,4-c]pyrrole-3,6-dione (PubChem CID 161292579) has the molecular formula C57H82N2O2S4 and a molecular weight of 955.56 g/mol. Its IUPAC name is 1-methyl-2-(2-methyldodecyl)-4-[5-[5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-(2-octyldodecyl)pyrrolo[3,4-c]pyrrole-3,6-dione.

Molecular Properties

• Compound Name: 1-methyl-2-(2-methyldodecyl)-4-[5-[5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-(2-octyldodecyl)pyrrolo[3,4-c]pyrrole-3,6-dione
• PubChem CID: 161292579
• Molecular Formula: C57H82N2O2S4
• Molecular Weight: 955.56 g/mol
• Exact Mass: 954.53
• IUPAC Name: 1-methyl-2-(2-methyldodecyl)-4-[5-[5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-(2-octyldodecyl)pyrrolo[3,4-c]pyrrole-3,6-dione
• SMILES: CCCCCCCCCCC(C)CN1C(=O)C2=C(c3ccc(-c4ccc(-c5ccc(-c6ccc(C)s6)s5)s4)s3)N(CC(CCCCCCCC)CCCCCCCCCC)C(=O)C2=C1C
• InChI: InChI=1S/C57H82N2O2S4/c1-7-10-13-16-19-21-23-26-29-42(4)40-58-44(6)53-54(57(58)61)55(59(56(53)60)41-45(30-27-24-18-15-12-9-3)31-28-25-22-20-17-14-11-8-2)52-39-38-51(65-52)50-37-36-49(64-50)48-35-34-47(63-48)46-33-32-43(5)62-46/h32-39,42,45H,7-31,40-41H2,1-6H3
• InChIKey: KRISGHQNRFWWNO-UHFFFAOYSA-N
• XLogP: 18.98
• TPSA: 40.62 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 33
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	955.56
LogP ≤ 5	18.98
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-methyl-2-(2-methyldodecyl)-4-[5-[5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-(2-octyldodecyl)pyrrolo[3,4-c]pyrrole-3,6-dione?

The IUPAC name of 1-methyl-2-(2-methyldodecyl)-4-[5-[5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-(2-octyldodecyl)pyrrolo[3,4-c]pyrrole-3,6-dione (CID 161292579) is 1-methyl-2-(2-methyldodecyl)-4-[5-[5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-(2-octyldodecyl)pyrrolo[3,4-c]pyrrole-3,6-dione.

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

The canonical SMILES for 1-methyl-2-(2-methyldodecyl)-4-[5-[5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-(2-octyldodecyl)pyrrolo[3,4-c]pyrrole-3,6-dione is CCCCCCCCCCC(C)CN1C(=O)C2=C(c3ccc(-c4ccc(-c5ccc(-c6ccc(C)s6)s5)s4)s3)N(CC(CCCCCCCC)CCCCCCCCCC)C(=O)C2=C1C.

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

The InChIKey is KRISGHQNRFWWNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H82N2O2S4/c1-7-10-13-16-19-21-23-26-29-42(4)40-58-44(6)53-54(57(58)61)55(59(56(53)60)41-45(30-27-24-18-15-12-9-3)31-28-25-22-20-17-14-11-8-2)52-39-38-51(65-52)50-37-36-49(64-50)48-35-34-47(63-48)46-33-32-43(5)62-46/h32-39,42,45H,7-31,40-41H2,1-6H3.

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

1-methyl-2-(2-methyldodecyl)-4-[5-[5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-(2-octyldodecyl)pyrrolo[3,4-c]pyrrole-3,6-dione has a molecular weight of 955.56 g/mol, XLogP of 18.98, 33 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-2-(2-methyldodecyl)-4-[5-[5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-(2-octyldodecyl)pyrrolo[3,4-c]pyrrole-3,6-dione is sourced from PubChem (CID 161292579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).