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

C44H24N4O12 — CID 160622760

IUPAC2,6-bis[4-(4-aminophenoxy)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone
SMILESNc1ccc(Oc2ccc(-n3c(=O)c4cc5c(=O)n(-c6ccc(Oc7ccc(N)cc7)cc6)c(=O)c5cc4c3=O)cc2)cc1.O=c1oc(=O)c2cc3c(=O)oc(=O)c3cc12
InChIInChI=1S/C34H22N4O6.C10H2O6/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;11-7-3-1-4-6(10(14)16-8(4)12)2-5(3)9(13)15-7/h1-18H,35-36H2;1-2H
InChIKeyRGXJNNIKCMAROT-UHFFFAOYSA-N
MW800.69 g/mol
LogP4.14
Rot. Bonds6

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

2,6-bis[4-(4-aminophenoxy)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone (PubChem CID 160622760) has the molecular formula C44H24N4O12 and a molecular weight of 800.69 g/mol. Its IUPAC name is 2,6-bis[4-(4-aminophenoxy)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;furo[3,4-f][2]benzofuran-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;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone
PubChem CID160622760
Molecular FormulaC44H24N4O12
Molecular Weight800.69 g/mol
Exact Mass800.14
IUPAC Name2,6-bis[4-(4-aminophenoxy)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone
SMILESNc1ccc(Oc2ccc(-n3c(=O)c4cc5c(=O)n(-c6ccc(Oc7ccc(N)cc7)cc6)c(=O)c5cc4c3=O)cc2)cc1.O=c1oc(=O)c2cc3c(=O)oc(=O)c3cc12
InChIInChI=1S/C34H22N4O6.C10H2O6/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;11-7-3-1-4-6(10(14)16-8(4)12)2-5(3)9(13)15-7/h1-18H,35-36H2;1-2H
InChIKeyRGXJNNIKCMAROT-UHFFFAOYSA-N
XLogP4.14
TPSA243.20 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.69
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 2,6-bis[4-(4-aminophenoxy)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone with MolForge

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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;furo[3,4-f][2]benzofuran-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;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone (CID 160622760) is 2,6-bis[4-(4-aminophenoxy)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;furo[3,4-f][2]benzofuran-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;furo[3,4-f][2]benzofuran-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;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone is Nc1ccc(Oc2ccc(-n3c(=O)c4cc5c(=O)n(-c6ccc(Oc7ccc(N)cc7)cc6)c(=O)c5cc4c3=O)cc2)cc1.O=c1oc(=O)c2cc3c(=O)oc(=O)c3cc12.
What is the InChIKey of 2,6-bis[4-(4-aminophenoxy)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone?
The InChIKey is RGXJNNIKCMAROT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H22N4O6.C10H2O6/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;11-7-3-1-4-6(10(14)16-8(4)12)2-5(3)9(13)15-7/h1-18H,35-36H2;1-2H.
What are the key properties of 2,6-bis[4-(4-aminophenoxy)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone?
2,6-bis[4-(4-aminophenoxy)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone has a molecular weight of 800.69 g/mol, XLogP of 4.14, 6 rotatable bonds, 2 hydrogen bond donors, and 16 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;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone is sourced from PubChem (CID 160622760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).