2,5-bis(oct-7-enyl)-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione

C30H36N2O2S2 — CID 118068369

IUPAC2,5-bis(oct-7-enyl)-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione
SMILESC=CCCCCCCN1C(=O)C2=C(c3cccs3)N(CCCCCCC=C)C(=O)C2=C1c1cccs1
InChIInChI=1S/C30H36N2O2S2/c1-3-5-7-9-11-13-19-31-27(23-17-15-21-35-23)25-26(29(31)33)28(24-18-16-22-36-24)32(30(25)34)20-14-12-10-8-6-4-2/h3-4,15-18,21-22H,1-2,5-14,19-20H2
InChIKeyNEFSZUCCGOUPJB-UHFFFAOYSA-N
MW520.76 g/mol
LogP7.89
Rot. Bonds16

About 2,5-bis(oct-7-enyl)-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione

2,5-bis(oct-7-enyl)-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione (PubChem CID 118068369) has the molecular formula C30H36N2O2S2 and a molecular weight of 520.76 g/mol. Its IUPAC name is 2,5-bis(oct-7-enyl)-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione.

Molecular Properties

Compound Name2,5-bis(oct-7-enyl)-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione
PubChem CID118068369
Molecular FormulaC30H36N2O2S2
Molecular Weight520.76 g/mol
Exact Mass520.22
IUPAC Name2,5-bis(oct-7-enyl)-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione
SMILESC=CCCCCCCN1C(=O)C2=C(c3cccs3)N(CCCCCCC=C)C(=O)C2=C1c1cccs1
InChIInChI=1S/C30H36N2O2S2/c1-3-5-7-9-11-13-19-31-27(23-17-15-21-35-23)25-26(29(31)33)28(24-18-16-22-36-24)32(30(25)34)20-14-12-10-8-6-4-2/h3-4,15-18,21-22H,1-2,5-14,19-20H2
InChIKeyNEFSZUCCGOUPJB-UHFFFAOYSA-N
XLogP7.89
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.76
LogP ≤ 57.89
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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-bis(oct-7-enyl)-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione?
The IUPAC name of 2,5-bis(oct-7-enyl)-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione (CID 118068369) is 2,5-bis(oct-7-enyl)-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione.
What is the SMILES notation for 2,5-bis(oct-7-enyl)-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione?
The canonical SMILES for 2,5-bis(oct-7-enyl)-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione is C=CCCCCCCN1C(=O)C2=C(c3cccs3)N(CCCCCCC=C)C(=O)C2=C1c1cccs1.
What is the InChIKey of 2,5-bis(oct-7-enyl)-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione?
The InChIKey is NEFSZUCCGOUPJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2O2S2/c1-3-5-7-9-11-13-19-31-27(23-17-15-21-35-23)25-26(29(31)33)28(24-18-16-22-36-24)32(30(25)34)20-14-12-10-8-6-4-2/h3-4,15-18,21-22H,1-2,5-14,19-20H2.
What are the key properties of 2,5-bis(oct-7-enyl)-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione?
2,5-bis(oct-7-enyl)-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione has a molecular weight of 520.76 g/mol, XLogP of 7.89, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(oct-7-enyl)-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione is sourced from PubChem (CID 118068369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).