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

C54H80N2O2S2 — CID 67952901

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

2,5-bis(2-hexyldecyl)-4-[5-(4-methylphenyl)thiophen-2-yl]-1-(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione (PubChem CID 67952901) has the molecular formula C54H80N2O2S2 and a molecular weight of 853.38 g/mol. Its IUPAC name is 2,5-bis(2-hexyldecyl)-4-[5-(4-methylphenyl)thiophen-2-yl]-1-(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione.

Molecular Properties

• Compound Name: 2,5-bis(2-hexyldecyl)-4-[5-(4-methylphenyl)thiophen-2-yl]-1-(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione
• PubChem CID: 67952901
• Molecular Formula: C54H80N2O2S2
• Molecular Weight: 853.38 g/mol
• Exact Mass: 852.57
• IUPAC Name: 2,5-bis(2-hexyldecyl)-4-[5-(4-methylphenyl)thiophen-2-yl]-1-(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione
• SMILES: CCCCCCCCC(CCCCCC)CN1C(=O)C2=C(c3ccc(-c4ccc(C)cc4)s3)N(CC(CCCCCC)CCCCCCCC)C(=O)C2=C1c1ccc(C)s1
• InChI: InChI=1S/C54H80N2O2S2/c1-7-11-15-19-21-25-29-43(27-23-17-13-9-3)39-55-51(47-36-33-42(6)59-47)49-50(54(55)58)52(48-38-37-46(60-48)45-34-31-41(5)32-35-45)56(53(49)57)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: YPDREVWKAQOTCP-UHFFFAOYSA-N
• XLogP: 16.57
• TPSA: 40.62 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 31
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	853.38
LogP ≤ 5	16.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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)-4-[5-(4-methylphenyl)thiophen-2-yl]-1-(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione?

The IUPAC name of 2,5-bis(2-hexyldecyl)-4-[5-(4-methylphenyl)thiophen-2-yl]-1-(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione (CID 67952901) is 2,5-bis(2-hexyldecyl)-4-[5-(4-methylphenyl)thiophen-2-yl]-1-(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione.

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

The canonical SMILES for 2,5-bis(2-hexyldecyl)-4-[5-(4-methylphenyl)thiophen-2-yl]-1-(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione is CCCCCCCCC(CCCCCC)CN1C(=O)C2=C(c3ccc(-c4ccc(C)cc4)s3)N(CC(CCCCCC)CCCCCCCC)C(=O)C2=C1c1ccc(C)s1.

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

The InChIKey is YPDREVWKAQOTCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H80N2O2S2/c1-7-11-15-19-21-25-29-43(27-23-17-13-9-3)39-55-51(47-36-33-42(6)59-47)49-50(54(55)58)52(48-38-37-46(60-48)45-34-31-41(5)32-35-45)56(53(49)57)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)-4-[5-(4-methylphenyl)thiophen-2-yl]-1-(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione?

2,5-bis(2-hexyldecyl)-4-[5-(4-methylphenyl)thiophen-2-yl]-1-(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione has a molecular weight of 853.38 g/mol, XLogP of 16.57, 31 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-bis(2-hexyldecyl)-4-[5-(4-methylphenyl)thiophen-2-yl]-1-(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione is sourced from PubChem (CID 67952901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).