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

C30H40N2O2S2 — CID 71272410

IUPAC2,5-dioctyl-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione
SMILESCCCCCCCCN1C(=O)C2=C(c3cccs3)N(CCCCCCCC)C(=O)C2=C1c1cccs1
InChIInChI=1S/C30H40N2O2S2/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/h15-18,21-22H,3-14,19-20H2,1-2H3
InChIKeyYWRQUVDGOPUXJP-UHFFFAOYSA-N
MW524.80 g/mol
LogP8.34
Rot. Bonds16

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

2,5-dioctyl-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione (PubChem CID 71272410) has the molecular formula C30H40N2O2S2 and a molecular weight of 524.80 g/mol. Its IUPAC name is 2,5-dioctyl-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione.

Molecular Properties

Compound Name2,5-dioctyl-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione
PubChem CID71272410
Molecular FormulaC30H40N2O2S2
Molecular Weight524.80 g/mol
Exact Mass524.25
IUPAC Name2,5-dioctyl-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione
SMILESCCCCCCCCN1C(=O)C2=C(c3cccs3)N(CCCCCCCC)C(=O)C2=C1c1cccs1
InChIInChI=1S/C30H40N2O2S2/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/h15-18,21-22H,3-14,19-20H2,1-2H3
InChIKeyYWRQUVDGOPUXJP-UHFFFAOYSA-N
XLogP8.34
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.80
LogP ≤ 58.34
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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Related Compounds

3,6-bis(5-bromothiophen-2-yl)-2,5-bis(2-ethylhexyl)pyrrolo[3,4-c]pyrrole-1,4(2H,5H)-dione
CID 53439694
3,6-Bis(5-bromothiophen-2-yl)-2,5-bis(2-hexyldecyl)pyrrolo(3,4-c)pyrrole-1,4(2H,5H)-dione
CID 57997016
2,5-Bis(2-ethylhexyl)-3,6-di(thiophen-2-yl)-2,5-dihydropyrrolo(3,4-c)pyrrole-1,4-dione
CID 58517362
3,6-bis(5-bromothiophen-2-yl)-2,5-bis(2-butyloctyl)pyrrolo[3,4-c]pyrrole-1,4(2H,5H)-dione
CID 67416023
3,6-bis(5-bromothiophen-2-yl)-2,5-bis(2-octyldodecyl)pyrrolo[3,4-c]pyrrole-1,4(2H,5H)-dione
CID 71619343
2,5-Bis(2-butyloctyl)-3,6-di(thiophen-2-yl)pyrrolo[3,4-c]pyrrole-1,4(2H,5H)-dione
CID 68328768
Me2TDPP
CID 57610117
3,6-Bis(5-bromothiophen-2-yl)-2,5-bis(2-decyltetradecyl)pyrrolo[3,4-c]pyrrole-1,4(2H,5H)-dione
CID 58453911
2,5-Dihexyl-3,6-di(thiophen-2-yl)pyrrolo[3,4-c]pyrrole-1,4(2H,5H)-dione
CID 58982893
Di-tert-butyl 1,4-dioxo-3,6-di(thiophen-2-yl)pyrrolo[3,4-c]pyrrole-2,5(1H,4H)-dicarboxylate
CID 59629049
3-(5-Bromothiophen-2-yl)-2,5-bis(2-ethylhexyl)-6-(thiophen-2-yl)-2,5-dihydropyrrolo(3,4-c)pyrrole-1,4-dione
CID 59629052
3,6-Bis(5-bromothiophen-2-yl)-2,5-dihexylpyrrolo[3,4-c]pyrrole-1,4(2H,5H)-dione
CID 66822894

Frequently Asked Questions

What is the IUPAC name of 2,5-dioctyl-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione?
The IUPAC name of 2,5-dioctyl-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione (CID 71272410) is 2,5-dioctyl-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione.
What is the SMILES notation for 2,5-dioctyl-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione?
The canonical SMILES for 2,5-dioctyl-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione is CCCCCCCCN1C(=O)C2=C(c3cccs3)N(CCCCCCCC)C(=O)C2=C1c1cccs1.
What is the InChIKey of 2,5-dioctyl-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione?
The InChIKey is YWRQUVDGOPUXJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N2O2S2/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/h15-18,21-22H,3-14,19-20H2,1-2H3.
What are the key properties of 2,5-dioctyl-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione?
2,5-dioctyl-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione has a molecular weight of 524.80 g/mol, XLogP of 8.34, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dioctyl-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione is sourced from PubChem (CID 71272410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).