2,5-dihexyl-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione

C26H32N2O2S2 — CID 58982893

IUPAC2,5-dihexyl-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione
SMILESCCCCCCN1C(=O)C2=C(c3cccs3)N(CCCCCC)C(=O)C2=C1c1cccs1
InChIInChI=1S/C26H32N2O2S2/c1-3-5-7-9-15-27-23(19-13-11-17-31-19)21-22(25(27)29)24(20-14-12-18-32-20)28(26(21)30)16-10-8-6-4-2/h11-14,17-18H,3-10,15-16H2,1-2H3
InChIKeyHCEQHUGBHMKOMB-UHFFFAOYSA-N
MW468.69 g/mol
LogP6.78
Rot. Bonds12

About 2,5-dihexyl-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione

2,5-dihexyl-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione (PubChem CID 58982893) has the molecular formula C26H32N2O2S2 and a molecular weight of 468.69 g/mol. Its IUPAC name is 2,5-dihexyl-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione.

Molecular Properties

Compound Name2,5-dihexyl-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione
PubChem CID58982893
Molecular FormulaC26H32N2O2S2
Molecular Weight468.69 g/mol
Exact Mass468.19
IUPAC Name2,5-dihexyl-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione
SMILESCCCCCCN1C(=O)C2=C(c3cccs3)N(CCCCCC)C(=O)C2=C1c1cccs1
InChIInChI=1S/C26H32N2O2S2/c1-3-5-7-9-15-27-23(19-13-11-17-31-19)21-22(25(27)29)24(20-14-12-18-32-20)28(26(21)30)16-10-8-6-4-2/h11-14,17-18H,3-10,15-16H2,1-2H3
InChIKeyHCEQHUGBHMKOMB-UHFFFAOYSA-N
XLogP6.78
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.69
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,5-dihexyl-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione?
The IUPAC name of 2,5-dihexyl-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione (CID 58982893) is 2,5-dihexyl-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione.
What is the SMILES notation for 2,5-dihexyl-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione?
The canonical SMILES for 2,5-dihexyl-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione is CCCCCCN1C(=O)C2=C(c3cccs3)N(CCCCCC)C(=O)C2=C1c1cccs1.
What is the InChIKey of 2,5-dihexyl-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione?
The InChIKey is HCEQHUGBHMKOMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O2S2/c1-3-5-7-9-15-27-23(19-13-11-17-31-19)21-22(25(27)29)24(20-14-12-18-32-20)28(26(21)30)16-10-8-6-4-2/h11-14,17-18H,3-10,15-16H2,1-2H3.
What are the key properties of 2,5-dihexyl-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione?
2,5-dihexyl-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione has a molecular weight of 468.69 g/mol, XLogP of 6.78, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dihexyl-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione is sourced from PubChem (CID 58982893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).