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

C34H22N4O6 — CID 572520

IUPAC2,6-bis[4-(4-aminophenoxy)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILESNc1ccc(Oc2ccc(-n3c(=O)c4cc5c(=O)n(-c6ccc(Oc7ccc(N)cc7)cc6)c(=O)c5cc4c3=O)cc2)cc1
InChIInChI=1S/C34H22N4O6/c35-19-1-9-23(10-2-19)43-25-13-5-21(6-14-25)37-31(39)27-17-29-30(18-28(27)32(37)40)34(42)38(33(29)41)22-7-15-26(16-8-22)44-24-11-3-20(36)4-12-24/h1-18H,35-36H2
InChIKeyLRNUMXRKPATMCX-UHFFFAOYSA-N
MW582.57 g/mol
LogP4.64
Rot. Bonds6

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

2,6-bis[4-(4-aminophenoxy)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (PubChem CID 572520) has the molecular formula C34H22N4O6 and a molecular weight of 582.57 g/mol. Its IUPAC name is 2,6-bis[4-(4-aminophenoxy)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.

Molecular Properties

Compound Name2,6-bis[4-(4-aminophenoxy)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
PubChem CID572520
Molecular FormulaC34H22N4O6
Molecular Weight582.57 g/mol
Exact Mass582.15
IUPAC Name2,6-bis[4-(4-aminophenoxy)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILESNc1ccc(Oc2ccc(-n3c(=O)c4cc5c(=O)n(-c6ccc(Oc7ccc(N)cc7)cc6)c(=O)c5cc4c3=O)cc2)cc1
InChIInChI=1S/C34H22N4O6/c35-19-1-9-23(10-2-19)43-25-13-5-21(6-14-25)37-31(39)27-17-29-30(18-28(27)32(37)40)34(42)38(33(29)41)22-7-15-26(16-8-22)44-24-11-3-20(36)4-12-24/h1-18H,35-36H2
InChIKeyLRNUMXRKPATMCX-UHFFFAOYSA-N
XLogP4.64
TPSA148.64 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.57
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-bis[4-(4-aminophenoxy)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The IUPAC name of 2,6-bis[4-(4-aminophenoxy)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (CID 572520) is 2,6-bis[4-(4-aminophenoxy)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.
What is the SMILES notation for 2,6-bis[4-(4-aminophenoxy)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The canonical SMILES for 2,6-bis[4-(4-aminophenoxy)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is Nc1ccc(Oc2ccc(-n3c(=O)c4cc5c(=O)n(-c6ccc(Oc7ccc(N)cc7)cc6)c(=O)c5cc4c3=O)cc2)cc1.
What is the InChIKey of 2,6-bis[4-(4-aminophenoxy)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The InChIKey is LRNUMXRKPATMCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H22N4O6/c35-19-1-9-23(10-2-19)43-25-13-5-21(6-14-25)37-31(39)27-17-29-30(18-28(27)32(37)40)34(42)38(33(29)41)22-7-15-26(16-8-22)44-24-11-3-20(36)4-12-24/h1-18H,35-36H2.
What are the key properties of 2,6-bis[4-(4-aminophenoxy)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
2,6-bis[4-(4-aminophenoxy)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone has a molecular weight of 582.57 g/mol, XLogP of 4.64, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[4-(4-aminophenoxy)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is sourced from PubChem (CID 572520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).