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

C54H88N2O2S2 — CID 67042406

IUPAC2,5-bis(2-octyldodecyl)-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione
SMILESCCCCCCCCCCC(CCCCCCCC)CN1C(=O)C2=C(c3cccs3)N(CC(CCCCCCCC)CCCCCCCCCC)C(=O)C2=C1c1cccs1
InChIInChI=1S/C54H88N2O2S2/c1-5-9-13-17-21-23-27-31-37-45(35-29-25-19-15-11-7-3)43-55-51(47-39-33-41-59-47)49-50(53(55)57)52(48-40-34-42-60-48)56(54(49)58)44-46(36-30-26-20-16-12-8-4)38-32-28-24-22-18-14-10-6-2/h33-34,39-42,45-46H,5-32,35-38,43-44H2,1-4H3
InChIKeyLTFXMPXYDRPSSF-UHFFFAOYSA-N
MW861.44 g/mol
LogP17.41
Rot. Bonds38

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

2,5-bis(2-octyldodecyl)-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione (PubChem CID 67042406) has the molecular formula C54H88N2O2S2 and a molecular weight of 861.44 g/mol. Its IUPAC name is 2,5-bis(2-octyldodecyl)-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione.

Molecular Properties

Compound Name2,5-bis(2-octyldodecyl)-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione
PubChem CID67042406
Molecular FormulaC54H88N2O2S2
Molecular Weight861.44 g/mol
Exact Mass860.63
IUPAC Name2,5-bis(2-octyldodecyl)-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione
SMILESCCCCCCCCCCC(CCCCCCCC)CN1C(=O)C2=C(c3cccs3)N(CC(CCCCCCCC)CCCCCCCCCC)C(=O)C2=C1c1cccs1
InChIInChI=1S/C54H88N2O2S2/c1-5-9-13-17-21-23-27-31-37-45(35-29-25-19-15-11-7-3)43-55-51(47-39-33-41-59-47)49-50(53(55)57)52(48-40-34-42-60-48)56(54(49)58)44-46(36-30-26-20-16-12-8-4)38-32-28-24-22-18-14-10-6-2/h33-34,39-42,45-46H,5-32,35-38,43-44H2,1-4H3
InChIKeyLTFXMPXYDRPSSF-UHFFFAOYSA-N
XLogP17.41
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds38
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500861.44
LogP ≤ 517.41
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-bis(2-octyldodecyl)-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione?
The IUPAC name of 2,5-bis(2-octyldodecyl)-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione (CID 67042406) is 2,5-bis(2-octyldodecyl)-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione.
What is the SMILES notation for 2,5-bis(2-octyldodecyl)-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione?
The canonical SMILES for 2,5-bis(2-octyldodecyl)-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione is CCCCCCCCCCC(CCCCCCCC)CN1C(=O)C2=C(c3cccs3)N(CC(CCCCCCCC)CCCCCCCCCC)C(=O)C2=C1c1cccs1.
What is the InChIKey of 2,5-bis(2-octyldodecyl)-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione?
The InChIKey is LTFXMPXYDRPSSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H88N2O2S2/c1-5-9-13-17-21-23-27-31-37-45(35-29-25-19-15-11-7-3)43-55-51(47-39-33-41-59-47)49-50(53(55)57)52(48-40-34-42-60-48)56(54(49)58)44-46(36-30-26-20-16-12-8-4)38-32-28-24-22-18-14-10-6-2/h33-34,39-42,45-46H,5-32,35-38,43-44H2,1-4H3.
What are the key properties of 2,5-bis(2-octyldodecyl)-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione?
2,5-bis(2-octyldodecyl)-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione has a molecular weight of 861.44 g/mol, XLogP of 17.41, 38 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(2-octyldodecyl)-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione is sourced from PubChem (CID 67042406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).