4-[2,6-bis(3,4-dimethylphenyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindole-8-carbonyl]benzoic acid

C34H24N2O7 — CID 3108985

IUPAC4-[2,6-bis(3,4-dimethylphenyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindole-8-carbonyl]benzoic acid
SMILESCc1ccc(-n2c(=O)c3cc4c(=O)n(-c5ccc(C)c(C)c5)c(=O)c4c(C(=O)c4ccc(C(=O)O)cc4)c3c2=O)cc1C
InChIInChI=1S/C34H24N2O7/c1-16-5-11-22(13-18(16)3)35-30(38)24-15-25-27(33(41)36(31(25)39)23-12-6-17(2)19(4)14-23)28(26(24)32(35)40)29(37)20-7-9-21(10-8-20)34(42)43/h5-15H,1-4H3,(H,42,43)
InChIKeyHCVOMYUMZYAHRX-UHFFFAOYSA-N
MW572.57 g/mol
LogP4.05
Rot. Bonds5

About 4-[2,6-bis(3,4-dimethylphenyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindole-8-carbonyl]benzoic acid

4-[2,6-bis(3,4-dimethylphenyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindole-8-carbonyl]benzoic acid (PubChem CID 3108985) has the molecular formula C34H24N2O7 and a molecular weight of 572.57 g/mol. Its IUPAC name is 4-[2,6-bis(3,4-dimethylphenyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindole-8-carbonyl]benzoic acid.

Molecular Properties

Compound Name4-[2,6-bis(3,4-dimethylphenyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindole-8-carbonyl]benzoic acid
PubChem CID3108985
Molecular FormulaC34H24N2O7
Molecular Weight572.57 g/mol
Exact Mass572.16
IUPAC Name4-[2,6-bis(3,4-dimethylphenyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindole-8-carbonyl]benzoic acid
SMILESCc1ccc(-n2c(=O)c3cc4c(=O)n(-c5ccc(C)c(C)c5)c(=O)c4c(C(=O)c4ccc(C(=O)O)cc4)c3c2=O)cc1C
InChIInChI=1S/C34H24N2O7/c1-16-5-11-22(13-18(16)3)35-30(38)24-15-25-27(33(41)36(31(25)39)23-12-6-17(2)19(4)14-23)28(26(24)32(35)40)29(37)20-7-9-21(10-8-20)34(42)43/h5-15H,1-4H3,(H,42,43)
InChIKeyHCVOMYUMZYAHRX-UHFFFAOYSA-N
XLogP4.05
TPSA132.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.57
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2,6-bis(3,4-dimethylphenyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindole-8-carbonyl]benzoic acid?
The IUPAC name of 4-[2,6-bis(3,4-dimethylphenyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindole-8-carbonyl]benzoic acid (CID 3108985) is 4-[2,6-bis(3,4-dimethylphenyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindole-8-carbonyl]benzoic acid.
What is the SMILES notation for 4-[2,6-bis(3,4-dimethylphenyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindole-8-carbonyl]benzoic acid?
The canonical SMILES for 4-[2,6-bis(3,4-dimethylphenyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindole-8-carbonyl]benzoic acid is Cc1ccc(-n2c(=O)c3cc4c(=O)n(-c5ccc(C)c(C)c5)c(=O)c4c(C(=O)c4ccc(C(=O)O)cc4)c3c2=O)cc1C.
What is the InChIKey of 4-[2,6-bis(3,4-dimethylphenyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindole-8-carbonyl]benzoic acid?
The InChIKey is HCVOMYUMZYAHRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24N2O7/c1-16-5-11-22(13-18(16)3)35-30(38)24-15-25-27(33(41)36(31(25)39)23-12-6-17(2)19(4)14-23)28(26(24)32(35)40)29(37)20-7-9-21(10-8-20)34(42)43/h5-15H,1-4H3,(H,42,43).
What are the key properties of 4-[2,6-bis(3,4-dimethylphenyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindole-8-carbonyl]benzoic acid?
4-[2,6-bis(3,4-dimethylphenyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindole-8-carbonyl]benzoic acid has a molecular weight of 572.57 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,6-bis(3,4-dimethylphenyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindole-8-carbonyl]benzoic acid is sourced from PubChem (CID 3108985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).