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

C26H22N4O4 — CID 1276648

IUPAC2,6-bis[4-(dimethylamino)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILESCN(C)c1ccc(-n2c(=O)c3cc4c(=O)n(-c5ccc(N(C)C)cc5)c(=O)c4cc3c2=O)cc1
InChIInChI=1S/C26H22N4O4/c1-27(2)15-5-9-17(10-6-15)29-23(31)19-13-21-22(14-20(19)24(29)32)26(34)30(25(21)33)18-11-7-16(8-12-18)28(3)4/h5-14H,1-4H3
InChIKeyMCUXJICNKWAWDS-UHFFFAOYSA-N
MW454.49 g/mol
LogP2.02
Rot. Bonds4

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

2,6-bis[4-(dimethylamino)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (PubChem CID 1276648) has the molecular formula C26H22N4O4 and a molecular weight of 454.49 g/mol. Its IUPAC name is 2,6-bis[4-(dimethylamino)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.

Molecular Properties

Compound Name2,6-bis[4-(dimethylamino)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
PubChem CID1276648
Molecular FormulaC26H22N4O4
Molecular Weight454.49 g/mol
Exact Mass454.16
IUPAC Name2,6-bis[4-(dimethylamino)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILESCN(C)c1ccc(-n2c(=O)c3cc4c(=O)n(-c5ccc(N(C)C)cc5)c(=O)c4cc3c2=O)cc1
InChIInChI=1S/C26H22N4O4/c1-27(2)15-5-9-17(10-6-15)29-23(31)19-13-21-22(14-20(19)24(29)32)26(34)30(25(21)33)18-11-7-16(8-12-18)28(3)4/h5-14H,1-4H3
InChIKeyMCUXJICNKWAWDS-UHFFFAOYSA-N
XLogP2.02
TPSA84.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.49
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-bis[4-(dimethylamino)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The IUPAC name of 2,6-bis[4-(dimethylamino)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (CID 1276648) is 2,6-bis[4-(dimethylamino)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.
What is the SMILES notation for 2,6-bis[4-(dimethylamino)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The canonical SMILES for 2,6-bis[4-(dimethylamino)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is CN(C)c1ccc(-n2c(=O)c3cc4c(=O)n(-c5ccc(N(C)C)cc5)c(=O)c4cc3c2=O)cc1.
What is the InChIKey of 2,6-bis[4-(dimethylamino)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The InChIKey is MCUXJICNKWAWDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O4/c1-27(2)15-5-9-17(10-6-15)29-23(31)19-13-21-22(14-20(19)24(29)32)26(34)30(25(21)33)18-11-7-16(8-12-18)28(3)4/h5-14H,1-4H3.
What are the key properties of 2,6-bis[4-(dimethylamino)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
2,6-bis[4-(dimethylamino)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone has a molecular weight of 454.49 g/mol, XLogP of 2.02, 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-(dimethylamino)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is sourced from PubChem (CID 1276648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).