1-[5-[5-(5-aminothiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-butyloctyl)-4-[5-[5-[5-(methylamino)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione

C55H68N4O2S6 — CID 146360741

About 1-[5-[5-(5-aminothiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-butyloctyl)-4-[5-[5-[5-(methylamino)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione

1-[5-[5-(5-aminothiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-butyloctyl)-4-[5-[5-[5-(methylamino)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione (PubChem CID 146360741) has the molecular formula C55H68N4O2S6 and a molecular weight of 1009.58 g/mol. Its IUPAC name is 1-[5-[5-(5-aminothiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-butyloctyl)-4-[5-[5-[5-(methylamino)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione.

Molecular Properties

• Compound Name: 1-[5-[5-(5-aminothiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-butyloctyl)-4-[5-[5-[5-(methylamino)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
• PubChem CID: 146360741
• Molecular Formula: C55H68N4O2S6
• Molecular Weight: 1009.58 g/mol
• Exact Mass: 1008.37
• IUPAC Name: 1-[5-[5-(5-aminothiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-butyloctyl)-4-[5-[5-[5-(methylamino)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
• SMILES: CCCCCCC(CCCC)CN1C(=O)C2=C(c3ccc(-c4ccc(-c5ccc(NC)s5)s4)s3)N(CC(CCCC)CCCCCC)C(=O)C2=C1c1ccc(-c2ccc(-c3ccc(N)s3)s2)s1
• InChI: InChI=1S/C55H68N4O2S6/c1-6-10-14-16-20-36(18-12-8-3)34-58-52(46-28-26-40(64-46)38-22-24-42(62-38)44-30-32-48(56)66-44)50-51(55(58)61)53(59(54(50)60)35-37(19-13-9-4)21-17-15-11-7-2)47-29-27-41(65-47)39-23-25-43(63-39)45-31-33-49(57-5)67-45/h22-33,36-37,57H,6-21,34-35,56H2,1-5H3
• InChIKey: NHNVZTQBSIHUKI-UHFFFAOYSA-N
• XLogP: 17.71
• TPSA: 78.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 27
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1009.58
LogP ≤ 5	17.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-[5-[5-(5-aminothiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-butyloctyl)-4-[5-[5-[5-(methylamino)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione?

The IUPAC name of 1-[5-[5-(5-aminothiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-butyloctyl)-4-[5-[5-[5-(methylamino)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione (CID 146360741) is 1-[5-[5-(5-aminothiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-butyloctyl)-4-[5-[5-[5-(methylamino)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione.

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

The canonical SMILES for 1-[5-[5-(5-aminothiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-butyloctyl)-4-[5-[5-[5-(methylamino)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione is CCCCCCC(CCCC)CN1C(=O)C2=C(c3ccc(-c4ccc(-c5ccc(NC)s5)s4)s3)N(CC(CCCC)CCCCCC)C(=O)C2=C1c1ccc(-c2ccc(-c3ccc(N)s3)s2)s1.

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

The InChIKey is NHNVZTQBSIHUKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H68N4O2S6/c1-6-10-14-16-20-36(18-12-8-3)34-58-52(46-28-26-40(64-46)38-22-24-42(62-38)44-30-32-48(56)66-44)50-51(55(58)61)53(59(54(50)60)35-37(19-13-9-4)21-17-15-11-7-2)47-29-27-41(65-47)39-23-25-43(63-39)45-31-33-49(57-5)67-45/h22-33,36-37,57H,6-21,34-35,56H2,1-5H3.

What are the key properties of 1-[5-[5-(5-aminothiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-butyloctyl)-4-[5-[5-[5-(methylamino)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione?

1-[5-[5-(5-aminothiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-butyloctyl)-4-[5-[5-[5-(methylamino)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione has a molecular weight of 1009.58 g/mol, XLogP of 17.71, 27 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[5-(5-aminothiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-butyloctyl)-4-[5-[5-[5-(methylamino)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione is sourced from PubChem (CID 146360741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).