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

C34H20N2O6 — CID 3108908

IUPAC2,6-bis(4-phenoxyphenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILESO=c1c2cc3c(=O)n(-c4ccc(Oc5ccccc5)cc4)c(=O)c3cc2c(=O)n1-c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C34H20N2O6/c37-31-27-19-29-30(34(40)36(33(29)39)22-13-17-26(18-14-22)42-24-9-5-2-6-10-24)20-28(27)32(38)35(31)21-11-15-25(16-12-21)41-23-7-3-1-4-8-23/h1-20H
InChIKeyXVLGSQZCQRFOET-UHFFFAOYSA-N
MW552.54 g/mol
LogP5.48
Rot. Bonds6

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

2,6-bis(4-phenoxyphenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (PubChem CID 3108908) has the molecular formula C34H20N2O6 and a molecular weight of 552.54 g/mol. Its IUPAC name is 2,6-bis(4-phenoxyphenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.

Molecular Properties

Compound Name2,6-bis(4-phenoxyphenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
PubChem CID3108908
Molecular FormulaC34H20N2O6
Molecular Weight552.54 g/mol
Exact Mass552.13
IUPAC Name2,6-bis(4-phenoxyphenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILESO=c1c2cc3c(=O)n(-c4ccc(Oc5ccccc5)cc4)c(=O)c3cc2c(=O)n1-c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C34H20N2O6/c37-31-27-19-29-30(34(40)36(33(29)39)22-13-17-26(18-14-22)42-24-9-5-2-6-10-24)20-28(27)32(38)35(31)21-11-15-25(16-12-21)41-23-7-3-1-4-8-23/h1-20H
InChIKeyXVLGSQZCQRFOET-UHFFFAOYSA-N
XLogP5.48
TPSA96.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.54
LogP ≤ 55.48
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-phenoxyphenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The IUPAC name of 2,6-bis(4-phenoxyphenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (CID 3108908) is 2,6-bis(4-phenoxyphenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.
What is the SMILES notation for 2,6-bis(4-phenoxyphenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The canonical SMILES for 2,6-bis(4-phenoxyphenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is O=c1c2cc3c(=O)n(-c4ccc(Oc5ccccc5)cc4)c(=O)c3cc2c(=O)n1-c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 2,6-bis(4-phenoxyphenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The InChIKey is XVLGSQZCQRFOET-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H20N2O6/c37-31-27-19-29-30(34(40)36(33(29)39)22-13-17-26(18-14-22)42-24-9-5-2-6-10-24)20-28(27)32(38)35(31)21-11-15-25(16-12-21)41-23-7-3-1-4-8-23/h1-20H.
What are the key properties of 2,6-bis(4-phenoxyphenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
2,6-bis(4-phenoxyphenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone has a molecular weight of 552.54 g/mol, XLogP of 5.48, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(4-phenoxyphenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is sourced from PubChem (CID 3108908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).