2,6-bis(4-acetylphenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone

C26H16N2O6 — CID 1097763

IUPAC2,6-bis(4-acetylphenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILESCC(=O)c1ccc(-n2c(=O)c3cc4c(=O)n(-c5ccc(C(C)=O)cc5)c(=O)c4cc3c2=O)cc1
InChIInChI=1S/C26H16N2O6/c1-13(29)15-3-7-17(8-4-15)27-23(31)19-11-21-22(12-20(19)24(27)32)26(34)28(25(21)33)18-9-5-16(6-10-18)14(2)30/h3-12H,1-2H3
InChIKeyMLRWYYNPPHQUIS-UHFFFAOYSA-N
MW452.42 g/mol
LogP2.30
Rot. Bonds4

About 2,6-bis(4-acetylphenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone

2,6-bis(4-acetylphenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (PubChem CID 1097763) has the molecular formula C26H16N2O6 and a molecular weight of 452.42 g/mol. Its IUPAC name is 2,6-bis(4-acetylphenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.

Molecular Properties

Compound Name2,6-bis(4-acetylphenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
PubChem CID1097763
Molecular FormulaC26H16N2O6
Molecular Weight452.42 g/mol
Exact Mass452.10
IUPAC Name2,6-bis(4-acetylphenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILESCC(=O)c1ccc(-n2c(=O)c3cc4c(=O)n(-c5ccc(C(C)=O)cc5)c(=O)c4cc3c2=O)cc1
InChIInChI=1S/C26H16N2O6/c1-13(29)15-3-7-17(8-4-15)27-23(31)19-11-21-22(12-20(19)24(27)32)26(34)28(25(21)33)18-9-5-16(6-10-18)14(2)30/h3-12H,1-2H3
InChIKeyMLRWYYNPPHQUIS-UHFFFAOYSA-N
XLogP2.30
TPSA112.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.42
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2,6-bis(4-acetylphenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The IUPAC name of 2,6-bis(4-acetylphenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (CID 1097763) is 2,6-bis(4-acetylphenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.
What is the SMILES notation for 2,6-bis(4-acetylphenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The canonical SMILES for 2,6-bis(4-acetylphenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is CC(=O)c1ccc(-n2c(=O)c3cc4c(=O)n(-c5ccc(C(C)=O)cc5)c(=O)c4cc3c2=O)cc1.
What is the InChIKey of 2,6-bis(4-acetylphenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The InChIKey is MLRWYYNPPHQUIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16N2O6/c1-13(29)15-3-7-17(8-4-15)27-23(31)19-11-21-22(12-20(19)24(27)32)26(34)28(25(21)33)18-9-5-16(6-10-18)14(2)30/h3-12H,1-2H3.
What are the key properties of 2,6-bis(4-acetylphenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
2,6-bis(4-acetylphenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone has a molecular weight of 452.42 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(4-acetylphenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is sourced from PubChem (CID 1097763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).