4-(5-tert-butylthiophen-2-yl)-1-[5-(5-tert-butylthiophen-2-yl)thiophen-2-yl]-2,5-bis(2-decyltetradecyl)pyrrolo[3,4-c]pyrrole-3,6-dione;ethane

C76H128N2O2S3 — CID 143982245

About 4-(5-tert-butylthiophen-2-yl)-1-[5-(5-tert-butylthiophen-2-yl)thiophen-2-yl]-2,5-bis(2-decyltetradecyl)pyrrolo[3,4-c]pyrrole-3,6-dione;ethane

4-(5-tert-butylthiophen-2-yl)-1-[5-(5-tert-butylthiophen-2-yl)thiophen-2-yl]-2,5-bis(2-decyltetradecyl)pyrrolo[3,4-c]pyrrole-3,6-dione;ethane (PubChem CID 143982245) has the molecular formula C76H128N2O2S3 and a molecular weight of 1198.07 g/mol. Its IUPAC name is 4-(5-tert-butylthiophen-2-yl)-1-[5-(5-tert-butylthiophen-2-yl)thiophen-2-yl]-2,5-bis(2-decyltetradecyl)pyrrolo[3,4-c]pyrrole-3,6-dione;ethane.

Molecular Properties

• Compound Name: 4-(5-tert-butylthiophen-2-yl)-1-[5-(5-tert-butylthiophen-2-yl)thiophen-2-yl]-2,5-bis(2-decyltetradecyl)pyrrolo[3,4-c]pyrrole-3,6-dione;ethane
• PubChem CID: 143982245
• Molecular Formula: C76H128N2O2S3
• Molecular Weight: 1198.07 g/mol
• Exact Mass: 1196.91
• IUPAC Name: 4-(5-tert-butylthiophen-2-yl)-1-[5-(5-tert-butylthiophen-2-yl)thiophen-2-yl]-2,5-bis(2-decyltetradecyl)pyrrolo[3,4-c]pyrrole-3,6-dione;ethane
• SMILES: CC.CCCCCCCCCCCCC(CCCCCCCCCC)CN1C(=O)C2=C(c3ccc(C(C)(C)C)s3)N(CC(CCCCCCCCCC)CCCCCCCCCCCC)C(=O)C2=C1c1ccc(-c2ccc(C(C)(C)C)s2)s1
• InChI: InChI=1S/C74H122N2O2S3.C2H6/c1-11-15-19-23-27-31-33-37-41-45-48-59(47-43-39-35-29-25-21-17-13-3)57-75-69(63-52-51-61(79-63)62-53-55-65(80-62)73(5,6)7)67-68(72(75)78)70(64-54-56-66(81-64)74(8,9)10)76(71(67)77)58-60(49-44-40-36-30-26-22-18-14-4)50-46-42-38-34-32-28-24-20-16-12-2;1-2/h51-56,59-60H,11-50,57-58H2,1-10H3;1-2H3
• InChIKey: NJBWJHDODXYAQZ-UHFFFAOYSA-N
• XLogP: 25.88
• TPSA: 40.62 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 47
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1198.07
LogP ≤ 5	25.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 4-(5-tert-butylthiophen-2-yl)-1-[5-(5-tert-butylthiophen-2-yl)thiophen-2-yl]-2,5-bis(2-decyltetradecyl)pyrrolo[3,4-c]pyrrole-3,6-dione;ethane?

The IUPAC name of 4-(5-tert-butylthiophen-2-yl)-1-[5-(5-tert-butylthiophen-2-yl)thiophen-2-yl]-2,5-bis(2-decyltetradecyl)pyrrolo[3,4-c]pyrrole-3,6-dione;ethane (CID 143982245) is 4-(5-tert-butylthiophen-2-yl)-1-[5-(5-tert-butylthiophen-2-yl)thiophen-2-yl]-2,5-bis(2-decyltetradecyl)pyrrolo[3,4-c]pyrrole-3,6-dione;ethane.

What is the SMILES notation for 4-(5-tert-butylthiophen-2-yl)-1-[5-(5-tert-butylthiophen-2-yl)thiophen-2-yl]-2,5-bis(2-decyltetradecyl)pyrrolo[3,4-c]pyrrole-3,6-dione;ethane?

The canonical SMILES for 4-(5-tert-butylthiophen-2-yl)-1-[5-(5-tert-butylthiophen-2-yl)thiophen-2-yl]-2,5-bis(2-decyltetradecyl)pyrrolo[3,4-c]pyrrole-3,6-dione;ethane is CC.CCCCCCCCCCCCC(CCCCCCCCCC)CN1C(=O)C2=C(c3ccc(C(C)(C)C)s3)N(CC(CCCCCCCCCC)CCCCCCCCCCCC)C(=O)C2=C1c1ccc(-c2ccc(C(C)(C)C)s2)s1.

What is the InChIKey of 4-(5-tert-butylthiophen-2-yl)-1-[5-(5-tert-butylthiophen-2-yl)thiophen-2-yl]-2,5-bis(2-decyltetradecyl)pyrrolo[3,4-c]pyrrole-3,6-dione;ethane?

The InChIKey is NJBWJHDODXYAQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H122N2O2S3.C2H6/c1-11-15-19-23-27-31-33-37-41-45-48-59(47-43-39-35-29-25-21-17-13-3)57-75-69(63-52-51-61(79-63)62-53-55-65(80-62)73(5,6)7)67-68(72(75)78)70(64-54-56-66(81-64)74(8,9)10)76(71(67)77)58-60(49-44-40-36-30-26-22-18-14-4)50-46-42-38-34-32-28-24-20-16-12-2;1-2/h51-56,59-60H,11-50,57-58H2,1-10H3;1-2H3.

What are the key properties of 4-(5-tert-butylthiophen-2-yl)-1-[5-(5-tert-butylthiophen-2-yl)thiophen-2-yl]-2,5-bis(2-decyltetradecyl)pyrrolo[3,4-c]pyrrole-3,6-dione;ethane?

4-(5-tert-butylthiophen-2-yl)-1-[5-(5-tert-butylthiophen-2-yl)thiophen-2-yl]-2,5-bis(2-decyltetradecyl)pyrrolo[3,4-c]pyrrole-3,6-dione;ethane has a molecular weight of 1198.07 g/mol, XLogP of 25.88, 47 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(5-tert-butylthiophen-2-yl)-1-[5-(5-tert-butylthiophen-2-yl)thiophen-2-yl]-2,5-bis(2-decyltetradecyl)pyrrolo[3,4-c]pyrrole-3,6-dione;ethane is sourced from PubChem (CID 143982245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).