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

C22H12N2O6 — CID 634046

IUPAC2,6-bis(4-hydroxyphenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILESO=c1c2cc3c(=O)n(-c4ccc(O)cc4)c(=O)c3cc2c(=O)n1-c1ccc(O)cc1
InChIInChI=1S/C22H12N2O6/c25-13-5-1-11(2-6-13)23-19(27)15-9-17-18(10-16(15)20(23)28)22(30)24(21(17)29)12-3-7-14(26)8-4-12/h1-10,25-26H
InChIKeyWDDZBXNHZJPBKS-UHFFFAOYSA-N
MW400.35 g/mol
LogP1.30
Rot. Bonds2

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

2,6-bis(4-hydroxyphenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (PubChem CID 634046) has the molecular formula C22H12N2O6 and a molecular weight of 400.35 g/mol. Its IUPAC name is 2,6-bis(4-hydroxyphenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.

Molecular Properties

Compound Name2,6-bis(4-hydroxyphenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
PubChem CID634046
Molecular FormulaC22H12N2O6
Molecular Weight400.35 g/mol
Exact Mass400.07
IUPAC Name2,6-bis(4-hydroxyphenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILESO=c1c2cc3c(=O)n(-c4ccc(O)cc4)c(=O)c3cc2c(=O)n1-c1ccc(O)cc1
InChIInChI=1S/C22H12N2O6/c25-13-5-1-11(2-6-13)23-19(27)15-9-17-18(10-16(15)20(23)28)22(30)24(21(17)29)12-3-7-14(26)8-4-12/h1-10,25-26H
InChIKeyWDDZBXNHZJPBKS-UHFFFAOYSA-N
XLogP1.30
TPSA118.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.35
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2,6-bis(4-hydroxyphenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The IUPAC name of 2,6-bis(4-hydroxyphenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (CID 634046) is 2,6-bis(4-hydroxyphenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.
What is the SMILES notation for 2,6-bis(4-hydroxyphenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The canonical SMILES for 2,6-bis(4-hydroxyphenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is O=c1c2cc3c(=O)n(-c4ccc(O)cc4)c(=O)c3cc2c(=O)n1-c1ccc(O)cc1.
What is the InChIKey of 2,6-bis(4-hydroxyphenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The InChIKey is WDDZBXNHZJPBKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12N2O6/c25-13-5-1-11(2-6-13)23-19(27)15-9-17-18(10-16(15)20(23)28)22(30)24(21(17)29)12-3-7-14(26)8-4-12/h1-10,25-26H.
What are the key properties of 2,6-bis(4-hydroxyphenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
2,6-bis(4-hydroxyphenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone has a molecular weight of 400.35 g/mol, XLogP of 1.30, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(4-hydroxyphenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is sourced from PubChem (CID 634046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).