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

C33H24N2O5 — CID 2263413

IUPAC8-benzoyl-2,6-bis(3,4-dimethylphenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILESCc1ccc(-n2c(=O)c3cc4c(=O)n(-c5ccc(C)c(C)c5)c(=O)c4c(C(=O)c4ccccc4)c3c2=O)cc1C
InChIInChI=1S/C33H24N2O5/c1-17-10-12-22(14-19(17)3)34-30(37)24-16-25-27(28(26(24)32(34)39)29(36)21-8-6-5-7-9-21)33(40)35(31(25)38)23-13-11-18(2)20(4)15-23/h5-16H,1-4H3
InChIKeyQYHKUQYREPWARH-UHFFFAOYSA-N
MW528.56 g/mol
LogP4.36
Rot. Bonds4

About 8-benzoyl-2,6-bis(3,4-dimethylphenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone

8-benzoyl-2,6-bis(3,4-dimethylphenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (PubChem CID 2263413) has the molecular formula C33H24N2O5 and a molecular weight of 528.56 g/mol. Its IUPAC name is 8-benzoyl-2,6-bis(3,4-dimethylphenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.

Molecular Properties

Compound Name8-benzoyl-2,6-bis(3,4-dimethylphenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
PubChem CID2263413
Molecular FormulaC33H24N2O5
Molecular Weight528.56 g/mol
Exact Mass528.17
IUPAC Name8-benzoyl-2,6-bis(3,4-dimethylphenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILESCc1ccc(-n2c(=O)c3cc4c(=O)n(-c5ccc(C)c(C)c5)c(=O)c4c(C(=O)c4ccccc4)c3c2=O)cc1C
InChIInChI=1S/C33H24N2O5/c1-17-10-12-22(14-19(17)3)34-30(37)24-16-25-27(28(26(24)32(34)39)29(36)21-8-6-5-7-9-21)33(40)35(31(25)38)23-13-11-18(2)20(4)15-23/h5-16H,1-4H3
InChIKeyQYHKUQYREPWARH-UHFFFAOYSA-N
XLogP4.36
TPSA95.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.56
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-benzoyl-2,6-bis(3,4-dimethylphenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The IUPAC name of 8-benzoyl-2,6-bis(3,4-dimethylphenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (CID 2263413) is 8-benzoyl-2,6-bis(3,4-dimethylphenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.
What is the SMILES notation for 8-benzoyl-2,6-bis(3,4-dimethylphenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The canonical SMILES for 8-benzoyl-2,6-bis(3,4-dimethylphenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is Cc1ccc(-n2c(=O)c3cc4c(=O)n(-c5ccc(C)c(C)c5)c(=O)c4c(C(=O)c4ccccc4)c3c2=O)cc1C.
What is the InChIKey of 8-benzoyl-2,6-bis(3,4-dimethylphenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The InChIKey is QYHKUQYREPWARH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24N2O5/c1-17-10-12-22(14-19(17)3)34-30(37)24-16-25-27(28(26(24)32(34)39)29(36)21-8-6-5-7-9-21)33(40)35(31(25)38)23-13-11-18(2)20(4)15-23/h5-16H,1-4H3.
What are the key properties of 8-benzoyl-2,6-bis(3,4-dimethylphenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
8-benzoyl-2,6-bis(3,4-dimethylphenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone has a molecular weight of 528.56 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzoyl-2,6-bis(3,4-dimethylphenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is sourced from PubChem (CID 2263413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).