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

C42H56N2O2S4 — CID 70494392

IUPAC2,5-bis(2-butyloctyl)-1,4-bis(thieno[3,2-b]thiophen-5-yl)pyrrolo[3,4-c]pyrrole-3,6-dione
SMILESCCCCCCC(CCCC)CN1C(=O)C2=C(c3cc4sccc4s3)N(CC(CCCC)CCCCCC)C(=O)C2=C1c1cc2sccc2s1
InChIInChI=1S/C42H56N2O2S4/c1-5-9-13-15-19-29(17-11-7-3)27-43-39(35-25-33-31(49-35)21-23-47-33)37-38(41(43)45)40(36-26-34-32(50-36)22-24-48-34)44(42(37)46)28-30(18-12-8-4)20-16-14-10-6-2/h21-26,29-30H,5-20,27-28H2,1-4H3
InChIKeyYRCBDABVMLLGBZ-UHFFFAOYSA-N
MW749.19 g/mol
LogP13.60
Rot. Bonds22

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

2,5-bis(2-butyloctyl)-1,4-bis(thieno[3,2-b]thiophen-5-yl)pyrrolo[3,4-c]pyrrole-3,6-dione (PubChem CID 70494392) has the molecular formula C42H56N2O2S4 and a molecular weight of 749.19 g/mol. Its IUPAC name is 2,5-bis(2-butyloctyl)-1,4-bis(thieno[3,2-b]thiophen-5-yl)pyrrolo[3,4-c]pyrrole-3,6-dione.

Molecular Properties

Compound Name2,5-bis(2-butyloctyl)-1,4-bis(thieno[3,2-b]thiophen-5-yl)pyrrolo[3,4-c]pyrrole-3,6-dione
PubChem CID70494392
Molecular FormulaC42H56N2O2S4
Molecular Weight749.19 g/mol
Exact Mass748.32
IUPAC Name2,5-bis(2-butyloctyl)-1,4-bis(thieno[3,2-b]thiophen-5-yl)pyrrolo[3,4-c]pyrrole-3,6-dione
SMILESCCCCCCC(CCCC)CN1C(=O)C2=C(c3cc4sccc4s3)N(CC(CCCC)CCCCCC)C(=O)C2=C1c1cc2sccc2s1
InChIInChI=1S/C42H56N2O2S4/c1-5-9-13-15-19-29(17-11-7-3)27-43-39(35-25-33-31(49-35)21-23-47-33)37-38(41(43)45)40(36-26-34-32(50-36)22-24-48-34)44(42(37)46)28-30(18-12-8-4)20-16-14-10-6-2/h21-26,29-30H,5-20,27-28H2,1-4H3
InChIKeyYRCBDABVMLLGBZ-UHFFFAOYSA-N
XLogP13.60
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.19
LogP ≤ 513.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2,5-bis(2-butyloctyl)-1,4-bis(thieno[3,2-b]thiophen-5-yl)pyrrolo[3,4-c]pyrrole-3,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,5-bis(2-butyloctyl)-1,4-bis(thieno[3,2-b]thiophen-5-yl)pyrrolo[3,4-c]pyrrole-3,6-dione?
The IUPAC name of 2,5-bis(2-butyloctyl)-1,4-bis(thieno[3,2-b]thiophen-5-yl)pyrrolo[3,4-c]pyrrole-3,6-dione (CID 70494392) is 2,5-bis(2-butyloctyl)-1,4-bis(thieno[3,2-b]thiophen-5-yl)pyrrolo[3,4-c]pyrrole-3,6-dione.
What is the SMILES notation for 2,5-bis(2-butyloctyl)-1,4-bis(thieno[3,2-b]thiophen-5-yl)pyrrolo[3,4-c]pyrrole-3,6-dione?
The canonical SMILES for 2,5-bis(2-butyloctyl)-1,4-bis(thieno[3,2-b]thiophen-5-yl)pyrrolo[3,4-c]pyrrole-3,6-dione is CCCCCCC(CCCC)CN1C(=O)C2=C(c3cc4sccc4s3)N(CC(CCCC)CCCCCC)C(=O)C2=C1c1cc2sccc2s1.
What is the InChIKey of 2,5-bis(2-butyloctyl)-1,4-bis(thieno[3,2-b]thiophen-5-yl)pyrrolo[3,4-c]pyrrole-3,6-dione?
The InChIKey is YRCBDABVMLLGBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H56N2O2S4/c1-5-9-13-15-19-29(17-11-7-3)27-43-39(35-25-33-31(49-35)21-23-47-33)37-38(41(43)45)40(36-26-34-32(50-36)22-24-48-34)44(42(37)46)28-30(18-12-8-4)20-16-14-10-6-2/h21-26,29-30H,5-20,27-28H2,1-4H3.
What are the key properties of 2,5-bis(2-butyloctyl)-1,4-bis(thieno[3,2-b]thiophen-5-yl)pyrrolo[3,4-c]pyrrole-3,6-dione?
2,5-bis(2-butyloctyl)-1,4-bis(thieno[3,2-b]thiophen-5-yl)pyrrolo[3,4-c]pyrrole-3,6-dione has a molecular weight of 749.19 g/mol, XLogP of 13.60, 22 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(2-butyloctyl)-1,4-bis(thieno[3,2-b]thiophen-5-yl)pyrrolo[3,4-c]pyrrole-3,6-dione is sourced from PubChem (CID 70494392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).