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

C38H28N2O6 — CID 2831523

IUPAC2,6-bis[4-(3,4-dimethylphenoxy)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILESCc1ccc(Oc2ccc(-n3c(=O)c4cc5c(=O)n(-c6ccc(Oc7ccc(C)c(C)c7)cc6)c(=O)c5cc4c3=O)cc2)cc1C
InChIInChI=1S/C38H28N2O6/c1-21-5-11-29(17-23(21)3)45-27-13-7-25(8-14-27)39-35(41)31-19-33-34(20-32(31)36(39)42)38(44)40(37(33)43)26-9-15-28(16-10-26)46-30-12-6-22(2)24(4)18-30/h5-20H,1-4H3
InChIKeyFDJJLUDQEYLVOE-UHFFFAOYSA-N
MW608.65 g/mol
LogP6.71
Rot. Bonds6

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

2,6-bis[4-(3,4-dimethylphenoxy)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (PubChem CID 2831523) has the molecular formula C38H28N2O6 and a molecular weight of 608.65 g/mol. Its IUPAC name is 2,6-bis[4-(3,4-dimethylphenoxy)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.

Molecular Properties

Compound Name2,6-bis[4-(3,4-dimethylphenoxy)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
PubChem CID2831523
Molecular FormulaC38H28N2O6
Molecular Weight608.65 g/mol
Exact Mass608.19
IUPAC Name2,6-bis[4-(3,4-dimethylphenoxy)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILESCc1ccc(Oc2ccc(-n3c(=O)c4cc5c(=O)n(-c6ccc(Oc7ccc(C)c(C)c7)cc6)c(=O)c5cc4c3=O)cc2)cc1C
InChIInChI=1S/C38H28N2O6/c1-21-5-11-29(17-23(21)3)45-27-13-7-25(8-14-27)39-35(41)31-19-33-34(20-32(31)36(39)42)38(44)40(37(33)43)26-9-15-28(16-10-26)46-30-12-6-22(2)24(4)18-30/h5-20H,1-4H3
InChIKeyFDJJLUDQEYLVOE-UHFFFAOYSA-N
XLogP6.71
TPSA96.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.65
LogP ≤ 56.71
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-(3,4-dimethylphenoxy)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The IUPAC name of 2,6-bis[4-(3,4-dimethylphenoxy)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (CID 2831523) is 2,6-bis[4-(3,4-dimethylphenoxy)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.
What is the SMILES notation for 2,6-bis[4-(3,4-dimethylphenoxy)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The canonical SMILES for 2,6-bis[4-(3,4-dimethylphenoxy)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is Cc1ccc(Oc2ccc(-n3c(=O)c4cc5c(=O)n(-c6ccc(Oc7ccc(C)c(C)c7)cc6)c(=O)c5cc4c3=O)cc2)cc1C.
What is the InChIKey of 2,6-bis[4-(3,4-dimethylphenoxy)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The InChIKey is FDJJLUDQEYLVOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H28N2O6/c1-21-5-11-29(17-23(21)3)45-27-13-7-25(8-14-27)39-35(41)31-19-33-34(20-32(31)36(39)42)38(44)40(37(33)43)26-9-15-28(16-10-26)46-30-12-6-22(2)24(4)18-30/h5-20H,1-4H3.
What are the key properties of 2,6-bis[4-(3,4-dimethylphenoxy)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
2,6-bis[4-(3,4-dimethylphenoxy)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone has a molecular weight of 608.65 g/mol, XLogP of 6.71, 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-(3,4-dimethylphenoxy)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is sourced from PubChem (CID 2831523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).