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

C58H68N2O2S4 — CID 102294692

IUPAC2,5-dihexyl-1,4-bis[4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione
SMILESCCCCCCc1ccc(-c2ccc(-c3ccc(C4=C5C(=O)N(CCCCCC)C(c6ccc(-c7ccc(-c8ccc(CCCCCC)s8)s7)cc6)=C5C(=O)N4CCCCCC)cc3)s2)s1
InChIInChI=1S/C58H68N2O2S4/c1-5-9-13-17-21-45-31-33-49(63-45)51-37-35-47(65-51)41-23-27-43(28-24-41)55-53-54(58(62)59(55)39-19-15-11-7-3)56(60(57(53)61)40-20-16-12-8-4)44-29-25-42(26-30-44)48-36-38-52(66-48)50-34-32-46(64-50)22-18-14-10-6-2/h23-38H,5-22,39-40H2,1-4H3
InChIKeyLESMFASVAFLAPT-UHFFFAOYSA-N
MW953.46 g/mol
LogP17.81
Rot. Bonds26

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

2,5-dihexyl-1,4-bis[4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione (PubChem CID 102294692) has the molecular formula C58H68N2O2S4 and a molecular weight of 953.46 g/mol. Its IUPAC name is 2,5-dihexyl-1,4-bis[4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione.

Molecular Properties

Compound Name2,5-dihexyl-1,4-bis[4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione
PubChem CID102294692
Molecular FormulaC58H68N2O2S4
Molecular Weight953.46 g/mol
Exact Mass952.42
IUPAC Name2,5-dihexyl-1,4-bis[4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione
SMILESCCCCCCc1ccc(-c2ccc(-c3ccc(C4=C5C(=O)N(CCCCCC)C(c6ccc(-c7ccc(-c8ccc(CCCCCC)s8)s7)cc6)=C5C(=O)N4CCCCCC)cc3)s2)s1
InChIInChI=1S/C58H68N2O2S4/c1-5-9-13-17-21-45-31-33-49(63-45)51-37-35-47(65-51)41-23-27-43(28-24-41)55-53-54(58(62)59(55)39-19-15-11-7-3)56(60(57(53)61)40-20-16-12-8-4)44-29-25-42(26-30-44)48-36-38-52(66-48)50-34-32-46(64-50)22-18-14-10-6-2/h23-38H,5-22,39-40H2,1-4H3
InChIKeyLESMFASVAFLAPT-UHFFFAOYSA-N
XLogP17.81
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds26
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500953.46
LogP ≤ 517.81
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-dihexyl-1,4-bis[4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]phenyl]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-dihexyl-1,4-bis[4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione?
The IUPAC name of 2,5-dihexyl-1,4-bis[4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione (CID 102294692) is 2,5-dihexyl-1,4-bis[4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione.
What is the SMILES notation for 2,5-dihexyl-1,4-bis[4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione?
The canonical SMILES for 2,5-dihexyl-1,4-bis[4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione is CCCCCCc1ccc(-c2ccc(-c3ccc(C4=C5C(=O)N(CCCCCC)C(c6ccc(-c7ccc(-c8ccc(CCCCCC)s8)s7)cc6)=C5C(=O)N4CCCCCC)cc3)s2)s1.
What is the InChIKey of 2,5-dihexyl-1,4-bis[4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione?
The InChIKey is LESMFASVAFLAPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H68N2O2S4/c1-5-9-13-17-21-45-31-33-49(63-45)51-37-35-47(65-51)41-23-27-43(28-24-41)55-53-54(58(62)59(55)39-19-15-11-7-3)56(60(57(53)61)40-20-16-12-8-4)44-29-25-42(26-30-44)48-36-38-52(66-48)50-34-32-46(64-50)22-18-14-10-6-2/h23-38H,5-22,39-40H2,1-4H3.
What are the key properties of 2,5-dihexyl-1,4-bis[4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione?
2,5-dihexyl-1,4-bis[4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione has a molecular weight of 953.46 g/mol, XLogP of 17.81, 26 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dihexyl-1,4-bis[4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione is sourced from PubChem (CID 102294692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).