2-[3-[[3-(1,3-dioxoisoindol-2-yl)phenyl]disulfanyl]phenyl]isoindole-1,3-dione

C28H16N2O4S2 — CID 91745874

IUPAC2-[3-[[3-(1,3-dioxoisoindol-2-yl)phenyl]disulfanyl]phenyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1c1cccc(SSc2cccc(N3C(=O)c4ccccc4C3=O)c2)c1
InChIInChI=1S/C28H16N2O4S2/c31-25-21-11-1-2-12-22(21)26(32)29(25)17-7-5-9-19(15-17)35-36-20-10-6-8-18(16-20)30-27(33)23-13-3-4-14-24(23)28(30)34/h1-16H
InChIKeyHRQKYOVPZKOFLT-UHFFFAOYSA-N
MW508.58 g/mol
LogP6.09
Rot. Bonds5

About 2-[3-[[3-(1,3-dioxoisoindol-2-yl)phenyl]disulfanyl]phenyl]isoindole-1,3-dione

2-[3-[[3-(1,3-dioxoisoindol-2-yl)phenyl]disulfanyl]phenyl]isoindole-1,3-dione (PubChem CID 91745874) has the molecular formula C28H16N2O4S2 and a molecular weight of 508.58 g/mol. Its IUPAC name is 2-[3-[[3-(1,3-dioxoisoindol-2-yl)phenyl]disulfanyl]phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-[[3-(1,3-dioxoisoindol-2-yl)phenyl]disulfanyl]phenyl]isoindole-1,3-dione
PubChem CID91745874
Molecular FormulaC28H16N2O4S2
Molecular Weight508.58 g/mol
Exact Mass508.06
IUPAC Name2-[3-[[3-(1,3-dioxoisoindol-2-yl)phenyl]disulfanyl]phenyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1c1cccc(SSc2cccc(N3C(=O)c4ccccc4C3=O)c2)c1
InChIInChI=1S/C28H16N2O4S2/c31-25-21-11-1-2-12-22(21)26(32)29(25)17-7-5-9-19(15-17)35-36-20-10-6-8-18(16-20)30-27(33)23-13-3-4-14-24(23)28(30)34/h1-16H
InChIKeyHRQKYOVPZKOFLT-UHFFFAOYSA-N
XLogP6.09
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.58
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[3-(1,3-dioxoisoindol-2-yl)phenyl]disulfanyl]phenyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-[[3-(1,3-dioxoisoindol-2-yl)phenyl]disulfanyl]phenyl]isoindole-1,3-dione (CID 91745874) is 2-[3-[[3-(1,3-dioxoisoindol-2-yl)phenyl]disulfanyl]phenyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-[[3-(1,3-dioxoisoindol-2-yl)phenyl]disulfanyl]phenyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-[[3-(1,3-dioxoisoindol-2-yl)phenyl]disulfanyl]phenyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1c1cccc(SSc2cccc(N3C(=O)c4ccccc4C3=O)c2)c1.
What is the InChIKey of 2-[3-[[3-(1,3-dioxoisoindol-2-yl)phenyl]disulfanyl]phenyl]isoindole-1,3-dione?
The InChIKey is HRQKYOVPZKOFLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16N2O4S2/c31-25-21-11-1-2-12-22(21)26(32)29(25)17-7-5-9-19(15-17)35-36-20-10-6-8-18(16-20)30-27(33)23-13-3-4-14-24(23)28(30)34/h1-16H.
What are the key properties of 2-[3-[[3-(1,3-dioxoisoindol-2-yl)phenyl]disulfanyl]phenyl]isoindole-1,3-dione?
2-[3-[[3-(1,3-dioxoisoindol-2-yl)phenyl]disulfanyl]phenyl]isoindole-1,3-dione has a molecular weight of 508.58 g/mol, XLogP of 6.09, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[3-(1,3-dioxoisoindol-2-yl)phenyl]disulfanyl]phenyl]isoindole-1,3-dione is sourced from PubChem (CID 91745874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).