2,5-dihexadecyl-1,4-bis[5-(3-hexylthiophen-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione

C66H100N2O2S4 — CID 102234692

IUPAC2,5-dihexadecyl-1,4-bis[5-(3-hexylthiophen-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
SMILESCCCCCCCCCCCCCCCCN1C(=O)C2=C(c3ccc(-c4sccc4CCCCCC)s3)N(CCCCCCCCCCCCCCCC)C(=O)C2=C1c1ccc(-c2sccc2CCCCCC)s1
InChIInChI=1S/C66H100N2O2S4/c1-5-9-13-17-19-21-23-25-27-29-31-33-35-39-49-67-61(55-43-45-57(73-55)63-53(47-51-71-63)41-37-15-11-7-3)59-60(65(67)69)62(56-44-46-58(74-56)64-54(48-52-72-64)42-38-16-12-8-4)68(66(59)70)50-40-36-34-32-30-28-26-24-22-20-18-14-10-6-2/h43-48,51-52H,5-42,49-50H2,1-4H3
InChIKeyBJGGKPBLMOMGIR-UHFFFAOYSA-N
MW1081.81 g/mol
LogP22.28
Rot. Bonds44

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

2,5-dihexadecyl-1,4-bis[5-(3-hexylthiophen-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione (PubChem CID 102234692) has the molecular formula C66H100N2O2S4 and a molecular weight of 1081.81 g/mol. Its IUPAC name is 2,5-dihexadecyl-1,4-bis[5-(3-hexylthiophen-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione.

Molecular Properties

Compound Name2,5-dihexadecyl-1,4-bis[5-(3-hexylthiophen-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
PubChem CID102234692
Molecular FormulaC66H100N2O2S4
Molecular Weight1081.81 g/mol
Exact Mass1080.67
IUPAC Name2,5-dihexadecyl-1,4-bis[5-(3-hexylthiophen-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
SMILESCCCCCCCCCCCCCCCCN1C(=O)C2=C(c3ccc(-c4sccc4CCCCCC)s3)N(CCCCCCCCCCCCCCCC)C(=O)C2=C1c1ccc(-c2sccc2CCCCCC)s1
InChIInChI=1S/C66H100N2O2S4/c1-5-9-13-17-19-21-23-25-27-29-31-33-35-39-49-67-61(55-43-45-57(73-55)63-53(47-51-71-63)41-37-15-11-7-3)59-60(65(67)69)62(56-44-46-58(74-56)64-54(48-52-72-64)42-38-16-12-8-4)68(66(59)70)50-40-36-34-32-30-28-26-24-22-20-18-14-10-6-2/h43-48,51-52H,5-42,49-50H2,1-4H3
InChIKeyBJGGKPBLMOMGIR-UHFFFAOYSA-N
XLogP22.28
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds44
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001081.81
LogP ≤ 522.28
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-dihexadecyl-1,4-bis[5-(3-hexylthiophen-2-yl)thiophen-2-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-dihexadecyl-1,4-bis[5-(3-hexylthiophen-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione?
The IUPAC name of 2,5-dihexadecyl-1,4-bis[5-(3-hexylthiophen-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione (CID 102234692) is 2,5-dihexadecyl-1,4-bis[5-(3-hexylthiophen-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione.
What is the SMILES notation for 2,5-dihexadecyl-1,4-bis[5-(3-hexylthiophen-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione?
The canonical SMILES for 2,5-dihexadecyl-1,4-bis[5-(3-hexylthiophen-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione is CCCCCCCCCCCCCCCCN1C(=O)C2=C(c3ccc(-c4sccc4CCCCCC)s3)N(CCCCCCCCCCCCCCCC)C(=O)C2=C1c1ccc(-c2sccc2CCCCCC)s1.
What is the InChIKey of 2,5-dihexadecyl-1,4-bis[5-(3-hexylthiophen-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione?
The InChIKey is BJGGKPBLMOMGIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H100N2O2S4/c1-5-9-13-17-19-21-23-25-27-29-31-33-35-39-49-67-61(55-43-45-57(73-55)63-53(47-51-71-63)41-37-15-11-7-3)59-60(65(67)69)62(56-44-46-58(74-56)64-54(48-52-72-64)42-38-16-12-8-4)68(66(59)70)50-40-36-34-32-30-28-26-24-22-20-18-14-10-6-2/h43-48,51-52H,5-42,49-50H2,1-4H3.
What are the key properties of 2,5-dihexadecyl-1,4-bis[5-(3-hexylthiophen-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione?
2,5-dihexadecyl-1,4-bis[5-(3-hexylthiophen-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione has a molecular weight of 1081.81 g/mol, XLogP of 22.28, 44 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dihexadecyl-1,4-bis[5-(3-hexylthiophen-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione is sourced from PubChem (CID 102234692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).