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

C36H24N2O8S — CID 58870571

IUPAC6-methyl-2-[3-[4-[4-(3-methylphenoxy)phenyl]sulfonylphenoxy]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILESCc1cccc(Oc2ccc(S(=O)(=O)c3ccc(Oc4cccc(-n5c(=O)c6cc7c(=O)n(C)c(=O)c7cc6c5=O)c4)cc3)cc2)c1
InChIInChI=1S/C36H24N2O8S/c1-21-5-3-7-25(17-21)45-23-9-13-27(14-10-23)47(43,44)28-15-11-24(12-16-28)46-26-8-4-6-22(18-26)38-35(41)31-19-29-30(20-32(31)36(38)42)34(40)37(2)33(29)39/h3-20H,1-2H3
InChIKeySIIVRQLEVGHJOI-UHFFFAOYSA-N
MW644.66 g/mol
LogP5.16
Rot. Bonds7

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

6-methyl-2-[3-[4-[4-(3-methylphenoxy)phenyl]sulfonylphenoxy]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (PubChem CID 58870571) has the molecular formula C36H24N2O8S and a molecular weight of 644.66 g/mol. Its IUPAC name is 6-methyl-2-[3-[4-[4-(3-methylphenoxy)phenyl]sulfonylphenoxy]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.

Molecular Properties

Compound Name6-methyl-2-[3-[4-[4-(3-methylphenoxy)phenyl]sulfonylphenoxy]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
PubChem CID58870571
Molecular FormulaC36H24N2O8S
Molecular Weight644.66 g/mol
Exact Mass644.13
IUPAC Name6-methyl-2-[3-[4-[4-(3-methylphenoxy)phenyl]sulfonylphenoxy]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILESCc1cccc(Oc2ccc(S(=O)(=O)c3ccc(Oc4cccc(-n5c(=O)c6cc7c(=O)n(C)c(=O)c7cc6c5=O)c4)cc3)cc2)c1
InChIInChI=1S/C36H24N2O8S/c1-21-5-3-7-25(17-21)45-23-9-13-27(14-10-23)47(43,44)28-15-11-24(12-16-28)46-26-8-4-6-22(18-26)38-35(41)31-19-29-30(20-32(31)36(38)42)34(40)37(2)33(29)39/h3-20H,1-2H3
InChIKeySIIVRQLEVGHJOI-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-[3-[4-[4-(3-methylphenoxy)phenyl]sulfonylphenoxy]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The IUPAC name of 6-methyl-2-[3-[4-[4-(3-methylphenoxy)phenyl]sulfonylphenoxy]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (CID 58870571) is 6-methyl-2-[3-[4-[4-(3-methylphenoxy)phenyl]sulfonylphenoxy]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.
What is the SMILES notation for 6-methyl-2-[3-[4-[4-(3-methylphenoxy)phenyl]sulfonylphenoxy]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The canonical SMILES for 6-methyl-2-[3-[4-[4-(3-methylphenoxy)phenyl]sulfonylphenoxy]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is Cc1cccc(Oc2ccc(S(=O)(=O)c3ccc(Oc4cccc(-n5c(=O)c6cc7c(=O)n(C)c(=O)c7cc6c5=O)c4)cc3)cc2)c1.
What is the InChIKey of 6-methyl-2-[3-[4-[4-(3-methylphenoxy)phenyl]sulfonylphenoxy]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The InChIKey is SIIVRQLEVGHJOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H24N2O8S/c1-21-5-3-7-25(17-21)45-23-9-13-27(14-10-23)47(43,44)28-15-11-24(12-16-28)46-26-8-4-6-22(18-26)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-[3-[4-[4-(3-methylphenoxy)phenyl]sulfonylphenoxy]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
6-methyl-2-[3-[4-[4-(3-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-[3-[4-[4-(3-methylphenoxy)phenyl]sulfonylphenoxy]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is sourced from PubChem (CID 58870571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).