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

C56H90N4O2 — CID 164578837

IUPAC2,5-bis(2-octyldodecyl)-1,4-dipyridin-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione
SMILESCCCCCCCCCCC(CCCCCCCC)CN1C(=O)C2=C(c3ccccn3)N(CC(CCCCCCCC)CCCCCCCCCC)C(=O)C2=C1c1ccccn1
InChIInChI=1S/C56H90N4O2/c1-5-9-13-17-21-23-27-31-39-47(37-29-25-19-15-11-7-3)45-59-53(49-41-33-35-43-57-49)51-52(55(59)61)54(50-42-34-36-44-58-50)60(56(51)62)46-48(38-30-26-20-16-12-8-4)40-32-28-24-22-18-14-10-6-2/h33-36,41-44,47-48H,5-32,37-40,45-46H2,1-4H3
InChIKeyMZUXPXOBGBMMHN-UHFFFAOYSA-N
MW851.36 g/mol
LogP16.08
Rot. Bonds38

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

2,5-bis(2-octyldodecyl)-1,4-dipyridin-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione (PubChem CID 164578837) has the molecular formula C56H90N4O2 and a molecular weight of 851.36 g/mol. Its IUPAC name is 2,5-bis(2-octyldodecyl)-1,4-dipyridin-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione.

Molecular Properties

Compound Name2,5-bis(2-octyldodecyl)-1,4-dipyridin-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione
PubChem CID164578837
Molecular FormulaC56H90N4O2
Molecular Weight851.36 g/mol
Exact Mass850.71
IUPAC Name2,5-bis(2-octyldodecyl)-1,4-dipyridin-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione
SMILESCCCCCCCCCCC(CCCCCCCC)CN1C(=O)C2=C(c3ccccn3)N(CC(CCCCCCCC)CCCCCCCCCC)C(=O)C2=C1c1ccccn1
InChIInChI=1S/C56H90N4O2/c1-5-9-13-17-21-23-27-31-39-47(37-29-25-19-15-11-7-3)45-59-53(49-41-33-35-43-57-49)51-52(55(59)61)54(50-42-34-36-44-58-50)60(56(51)62)46-48(38-30-26-20-16-12-8-4)40-32-28-24-22-18-14-10-6-2/h33-36,41-44,47-48H,5-32,37-40,45-46H2,1-4H3
InChIKeyMZUXPXOBGBMMHN-UHFFFAOYSA-N
XLogP16.08
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds38
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.36
LogP ≤ 516.08
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-dipyridin-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione?
The IUPAC name of 2,5-bis(2-octyldodecyl)-1,4-dipyridin-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione (CID 164578837) is 2,5-bis(2-octyldodecyl)-1,4-dipyridin-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione.
What is the SMILES notation for 2,5-bis(2-octyldodecyl)-1,4-dipyridin-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione?
The canonical SMILES for 2,5-bis(2-octyldodecyl)-1,4-dipyridin-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione is CCCCCCCCCCC(CCCCCCCC)CN1C(=O)C2=C(c3ccccn3)N(CC(CCCCCCCC)CCCCCCCCCC)C(=O)C2=C1c1ccccn1.
What is the InChIKey of 2,5-bis(2-octyldodecyl)-1,4-dipyridin-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione?
The InChIKey is MZUXPXOBGBMMHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H90N4O2/c1-5-9-13-17-21-23-27-31-39-47(37-29-25-19-15-11-7-3)45-59-53(49-41-33-35-43-57-49)51-52(55(59)61)54(50-42-34-36-44-58-50)60(56(51)62)46-48(38-30-26-20-16-12-8-4)40-32-28-24-22-18-14-10-6-2/h33-36,41-44,47-48H,5-32,37-40,45-46H2,1-4H3.
What are the key properties of 2,5-bis(2-octyldodecyl)-1,4-dipyridin-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione?
2,5-bis(2-octyldodecyl)-1,4-dipyridin-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione has a molecular weight of 851.36 g/mol, XLogP of 16.08, 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-dipyridin-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione is sourced from PubChem (CID 164578837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).