2,5-bis(hex-5-ynyl)-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione

C26H24N2O2S2 — CID 171616574

IUPAC2,5-bis(hex-5-ynyl)-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione
SMILESC#CCCCCN1C(=O)C2=C(c3cccs3)N(CCCCC#C)C(=O)C2=C1c1cccs1
InChIInChI=1S/C26H24N2O2S2/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/h1-2,11-14,17-18H,5-10,15-16H2
InChIKeyLWZPIULRNORJAO-UHFFFAOYSA-N
MW460.62 g/mol
LogP5.22
Rot. Bonds10

About 2,5-bis(hex-5-ynyl)-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione

2,5-bis(hex-5-ynyl)-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione (PubChem CID 171616574) has the molecular formula C26H24N2O2S2 and a molecular weight of 460.62 g/mol. Its IUPAC name is 2,5-bis(hex-5-ynyl)-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione.

Molecular Properties

Compound Name2,5-bis(hex-5-ynyl)-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione
PubChem CID171616574
Molecular FormulaC26H24N2O2S2
Molecular Weight460.62 g/mol
Exact Mass460.13
IUPAC Name2,5-bis(hex-5-ynyl)-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione
SMILESC#CCCCCN1C(=O)C2=C(c3cccs3)N(CCCCC#C)C(=O)C2=C1c1cccs1
InChIInChI=1S/C26H24N2O2S2/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/h1-2,11-14,17-18H,5-10,15-16H2
InChIKeyLWZPIULRNORJAO-UHFFFAOYSA-N
XLogP5.22
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.62
LogP ≤ 55.22
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-bis(hex-5-ynyl)-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione?
The IUPAC name of 2,5-bis(hex-5-ynyl)-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione (CID 171616574) is 2,5-bis(hex-5-ynyl)-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione.
What is the SMILES notation for 2,5-bis(hex-5-ynyl)-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione?
The canonical SMILES for 2,5-bis(hex-5-ynyl)-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione is C#CCCCCN1C(=O)C2=C(c3cccs3)N(CCCCC#C)C(=O)C2=C1c1cccs1.
What is the InChIKey of 2,5-bis(hex-5-ynyl)-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione?
The InChIKey is LWZPIULRNORJAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O2S2/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/h1-2,11-14,17-18H,5-10,15-16H2.
What are the key properties of 2,5-bis(hex-5-ynyl)-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione?
2,5-bis(hex-5-ynyl)-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione has a molecular weight of 460.62 g/mol, XLogP of 5.22, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(hex-5-ynyl)-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione is sourced from PubChem (CID 171616574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).