5-[4-[4-(1,3-dioxo-2-phenylisoindol-5-yl)sulfanylphenyl]phenyl]sulfanyl-2-phenylisoindole-1,3-dione

C40H24N2O4S2 — CID 21434743

IUPAC5-[4-[4-(1,3-dioxo-2-phenylisoindol-5-yl)sulfanylphenyl]phenyl]sulfanyl-2-phenylisoindole-1,3-dione
SMILESO=C1c2ccc(Sc3ccc(-c4ccc(Sc5ccc6c(c5)C(=O)N(c5ccccc5)C6=O)cc4)cc3)cc2C(=O)N1c1ccccc1
InChIInChI=1S/C40H24N2O4S2/c43-37-33-21-19-31(23-35(33)39(45)41(37)27-7-3-1-4-8-27)47-29-15-11-25(12-16-29)26-13-17-30(18-14-26)48-32-20-22-34-36(24-32)40(46)42(38(34)44)28-9-5-2-6-10-28/h1-24H
InChIKeyIKTCNGYJJDDGCB-UHFFFAOYSA-N
MW660.78 g/mol
LogP9.26
Rot. Bonds7

About 5-[4-[4-(1,3-dioxo-2-phenylisoindol-5-yl)sulfanylphenyl]phenyl]sulfanyl-2-phenylisoindole-1,3-dione

5-[4-[4-(1,3-dioxo-2-phenylisoindol-5-yl)sulfanylphenyl]phenyl]sulfanyl-2-phenylisoindole-1,3-dione (PubChem CID 21434743) has the molecular formula C40H24N2O4S2 and a molecular weight of 660.78 g/mol. Its IUPAC name is 5-[4-[4-(1,3-dioxo-2-phenylisoindol-5-yl)sulfanylphenyl]phenyl]sulfanyl-2-phenylisoindole-1,3-dione.

Molecular Properties

Compound Name5-[4-[4-(1,3-dioxo-2-phenylisoindol-5-yl)sulfanylphenyl]phenyl]sulfanyl-2-phenylisoindole-1,3-dione
PubChem CID21434743
Molecular FormulaC40H24N2O4S2
Molecular Weight660.78 g/mol
Exact Mass660.12
IUPAC Name5-[4-[4-(1,3-dioxo-2-phenylisoindol-5-yl)sulfanylphenyl]phenyl]sulfanyl-2-phenylisoindole-1,3-dione
SMILESO=C1c2ccc(Sc3ccc(-c4ccc(Sc5ccc6c(c5)C(=O)N(c5ccccc5)C6=O)cc4)cc3)cc2C(=O)N1c1ccccc1
InChIInChI=1S/C40H24N2O4S2/c43-37-33-21-19-31(23-35(33)39(45)41(37)27-7-3-1-4-8-27)47-29-15-11-25(12-16-29)26-13-17-30(18-14-26)48-32-20-22-34-36(24-32)40(46)42(38(34)44)28-9-5-2-6-10-28/h1-24H
InChIKeyIKTCNGYJJDDGCB-UHFFFAOYSA-N
XLogP9.26
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.78
LogP ≤ 59.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[4-[4-(1,3-dioxo-2-phenylisoindol-5-yl)sulfanylphenyl]phenyl]sulfanyl-2-phenylisoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(1,3-dioxo-2-phenylisoindol-5-yl)sulfanylphenyl]phenyl]sulfanyl-2-phenylisoindole-1,3-dione?
The IUPAC name of 5-[4-[4-(1,3-dioxo-2-phenylisoindol-5-yl)sulfanylphenyl]phenyl]sulfanyl-2-phenylisoindole-1,3-dione (CID 21434743) is 5-[4-[4-(1,3-dioxo-2-phenylisoindol-5-yl)sulfanylphenyl]phenyl]sulfanyl-2-phenylisoindole-1,3-dione.
What is the SMILES notation for 5-[4-[4-(1,3-dioxo-2-phenylisoindol-5-yl)sulfanylphenyl]phenyl]sulfanyl-2-phenylisoindole-1,3-dione?
The canonical SMILES for 5-[4-[4-(1,3-dioxo-2-phenylisoindol-5-yl)sulfanylphenyl]phenyl]sulfanyl-2-phenylisoindole-1,3-dione is O=C1c2ccc(Sc3ccc(-c4ccc(Sc5ccc6c(c5)C(=O)N(c5ccccc5)C6=O)cc4)cc3)cc2C(=O)N1c1ccccc1.
What is the InChIKey of 5-[4-[4-(1,3-dioxo-2-phenylisoindol-5-yl)sulfanylphenyl]phenyl]sulfanyl-2-phenylisoindole-1,3-dione?
The InChIKey is IKTCNGYJJDDGCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24N2O4S2/c43-37-33-21-19-31(23-35(33)39(45)41(37)27-7-3-1-4-8-27)47-29-15-11-25(12-16-29)26-13-17-30(18-14-26)48-32-20-22-34-36(24-32)40(46)42(38(34)44)28-9-5-2-6-10-28/h1-24H.
What are the key properties of 5-[4-[4-(1,3-dioxo-2-phenylisoindol-5-yl)sulfanylphenyl]phenyl]sulfanyl-2-phenylisoindole-1,3-dione?
5-[4-[4-(1,3-dioxo-2-phenylisoindol-5-yl)sulfanylphenyl]phenyl]sulfanyl-2-phenylisoindole-1,3-dione has a molecular weight of 660.78 g/mol, XLogP of 9.26, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-(1,3-dioxo-2-phenylisoindol-5-yl)sulfanylphenyl]phenyl]sulfanyl-2-phenylisoindole-1,3-dione is sourced from PubChem (CID 21434743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).