2,5-dimethyl-1,4-dinaphthalen-1-ylpyrrolo[3,4-c]pyrrole-3,6-dione

C28H20N2O2 — CID 22648583

IUPAC2,5-dimethyl-1,4-dinaphthalen-1-ylpyrrolo[3,4-c]pyrrole-3,6-dione
SMILESCN1C(=O)C2=C(c3cccc4ccccc34)N(C)C(=O)C2=C1c1cccc2ccccc12
InChIInChI=1S/C28H20N2O2/c1-29-25(21-15-7-11-17-9-3-5-13-19(17)21)23-24(27(29)31)26(30(2)28(23)32)22-16-8-12-18-10-4-6-14-20(18)22/h3-16H,1-2H3
InChIKeySMCLNONGZTWIIZ-UHFFFAOYSA-N
MW416.48 g/mol
LogP5.06
Rot. Bonds2

About 2,5-dimethyl-1,4-dinaphthalen-1-ylpyrrolo[3,4-c]pyrrole-3,6-dione

2,5-dimethyl-1,4-dinaphthalen-1-ylpyrrolo[3,4-c]pyrrole-3,6-dione (PubChem CID 22648583) has the molecular formula C28H20N2O2 and a molecular weight of 416.48 g/mol. Its IUPAC name is 2,5-dimethyl-1,4-dinaphthalen-1-ylpyrrolo[3,4-c]pyrrole-3,6-dione.

Molecular Properties

Compound Name2,5-dimethyl-1,4-dinaphthalen-1-ylpyrrolo[3,4-c]pyrrole-3,6-dione
PubChem CID22648583
Molecular FormulaC28H20N2O2
Molecular Weight416.48 g/mol
Exact Mass416.15
IUPAC Name2,5-dimethyl-1,4-dinaphthalen-1-ylpyrrolo[3,4-c]pyrrole-3,6-dione
SMILESCN1C(=O)C2=C(c3cccc4ccccc34)N(C)C(=O)C2=C1c1cccc2ccccc12
InChIInChI=1S/C28H20N2O2/c1-29-25(21-15-7-11-17-9-3-5-13-19(17)21)23-24(27(29)31)26(30(2)28(23)32)22-16-8-12-18-10-4-6-14-20(18)22/h3-16H,1-2H3
InChIKeySMCLNONGZTWIIZ-UHFFFAOYSA-N
XLogP5.06
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.48
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-1,4-dinaphthalen-1-ylpyrrolo[3,4-c]pyrrole-3,6-dione?
The IUPAC name of 2,5-dimethyl-1,4-dinaphthalen-1-ylpyrrolo[3,4-c]pyrrole-3,6-dione (CID 22648583) is 2,5-dimethyl-1,4-dinaphthalen-1-ylpyrrolo[3,4-c]pyrrole-3,6-dione.
What is the SMILES notation for 2,5-dimethyl-1,4-dinaphthalen-1-ylpyrrolo[3,4-c]pyrrole-3,6-dione?
The canonical SMILES for 2,5-dimethyl-1,4-dinaphthalen-1-ylpyrrolo[3,4-c]pyrrole-3,6-dione is CN1C(=O)C2=C(c3cccc4ccccc34)N(C)C(=O)C2=C1c1cccc2ccccc12.
What is the InChIKey of 2,5-dimethyl-1,4-dinaphthalen-1-ylpyrrolo[3,4-c]pyrrole-3,6-dione?
The InChIKey is SMCLNONGZTWIIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20N2O2/c1-29-25(21-15-7-11-17-9-3-5-13-19(17)21)23-24(27(29)31)26(30(2)28(23)32)22-16-8-12-18-10-4-6-14-20(18)22/h3-16H,1-2H3.
What are the key properties of 2,5-dimethyl-1,4-dinaphthalen-1-ylpyrrolo[3,4-c]pyrrole-3,6-dione?
2,5-dimethyl-1,4-dinaphthalen-1-ylpyrrolo[3,4-c]pyrrole-3,6-dione has a molecular weight of 416.48 g/mol, XLogP of 5.06, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-1,4-dinaphthalen-1-ylpyrrolo[3,4-c]pyrrole-3,6-dione is sourced from PubChem (CID 22648583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).