6-methyl-2-[4-[4-[4-(4-methylphenoxy)phenyl]sulfonylphenoxy]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone

C36H24N2O8S — CID 58870570

IUPAC6-methyl-2-[4-[4-[4-(4-methylphenoxy)phenyl]sulfonylphenoxy]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILESCc1ccc(Oc2ccc(S(=O)(=O)c3ccc(Oc4ccc(-n5c(=O)c6cc7c(=O)n(C)c(=O)c7cc6c5=O)cc4)cc3)cc2)cc1
InChIInChI=1S/C36H24N2O8S/c1-21-3-7-23(8-4-21)45-25-11-15-27(16-12-25)47(43,44)28-17-13-26(14-18-28)46-24-9-5-22(6-10-24)38-35(41)31-19-29-30(20-32(31)36(38)42)34(40)37(2)33(29)39/h3-20H,1-2H3
InChIKeyNTUUUPLCQVAPOH-UHFFFAOYSA-N
MW644.66 g/mol
LogP5.16
Rot. Bonds7

About 6-methyl-2-[4-[4-[4-(4-methylphenoxy)phenyl]sulfonylphenoxy]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone

6-methyl-2-[4-[4-[4-(4-methylphenoxy)phenyl]sulfonylphenoxy]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (PubChem CID 58870570) has the molecular formula C36H24N2O8S and a molecular weight of 644.66 g/mol. Its IUPAC name is 6-methyl-2-[4-[4-[4-(4-methylphenoxy)phenyl]sulfonylphenoxy]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.

Molecular Properties

Compound Name6-methyl-2-[4-[4-[4-(4-methylphenoxy)phenyl]sulfonylphenoxy]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
PubChem CID58870570
Molecular FormulaC36H24N2O8S
Molecular Weight644.66 g/mol
Exact Mass644.13
IUPAC Name6-methyl-2-[4-[4-[4-(4-methylphenoxy)phenyl]sulfonylphenoxy]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILESCc1ccc(Oc2ccc(S(=O)(=O)c3ccc(Oc4ccc(-n5c(=O)c6cc7c(=O)n(C)c(=O)c7cc6c5=O)cc4)cc3)cc2)cc1
InChIInChI=1S/C36H24N2O8S/c1-21-3-7-23(8-4-21)45-25-11-15-27(16-12-25)47(43,44)28-17-13-26(14-18-28)46-24-9-5-22(6-10-24)38-35(41)31-19-29-30(20-32(31)36(38)42)34(40)37(2)33(29)39/h3-20H,1-2H3
InChIKeyNTUUUPLCQVAPOH-UHFFFAOYSA-N
XLogP5.16
TPSA130.74 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.66
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-[4-[4-[4-(4-methylphenoxy)phenyl]sulfonylphenoxy]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The IUPAC name of 6-methyl-2-[4-[4-[4-(4-methylphenoxy)phenyl]sulfonylphenoxy]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (CID 58870570) is 6-methyl-2-[4-[4-[4-(4-methylphenoxy)phenyl]sulfonylphenoxy]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.
What is the SMILES notation for 6-methyl-2-[4-[4-[4-(4-methylphenoxy)phenyl]sulfonylphenoxy]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The canonical SMILES for 6-methyl-2-[4-[4-[4-(4-methylphenoxy)phenyl]sulfonylphenoxy]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is Cc1ccc(Oc2ccc(S(=O)(=O)c3ccc(Oc4ccc(-n5c(=O)c6cc7c(=O)n(C)c(=O)c7cc6c5=O)cc4)cc3)cc2)cc1.
What is the InChIKey of 6-methyl-2-[4-[4-[4-(4-methylphenoxy)phenyl]sulfonylphenoxy]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The InChIKey is NTUUUPLCQVAPOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H24N2O8S/c1-21-3-7-23(8-4-21)45-25-11-15-27(16-12-25)47(43,44)28-17-13-26(14-18-28)46-24-9-5-22(6-10-24)38-35(41)31-19-29-30(20-32(31)36(38)42)34(40)37(2)33(29)39/h3-20H,1-2H3.
What are the key properties of 6-methyl-2-[4-[4-[4-(4-methylphenoxy)phenyl]sulfonylphenoxy]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
6-methyl-2-[4-[4-[4-(4-methylphenoxy)phenyl]sulfonylphenoxy]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone has a molecular weight of 644.66 g/mol, XLogP of 5.16, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-[4-[4-[4-(4-methylphenoxy)phenyl]sulfonylphenoxy]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is sourced from PubChem (CID 58870570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).