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'}

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Related Compounds

2-[4-(4-methylphenyl)sulfanylphenyl]isoindole-1,3-dione
CID 168518003
5-[2-(1,3-dioxo-2-phenylisoindol-5-yl)thieno[2,3-f][1]benzothiol-6-yl]-2-phenylisoindole-1,3-dione
CID 177079593
5-phenyl-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione
CID 102360830
2-[4-(1,3-dioxoisoindol-2-yl)phenyl]isoindole-1,3-dione
CID 632686
1,2-diphenyl-4-phenylsulfanylbenzene
CID 141384585
2-[3-[[3-(1,3-dioxoisoindol-2-yl)phenyl]disulfanyl]phenyl]isoindole-1,3-dione
CID 91745874
5-(4-aminophenyl)-2-[4-[4-[3-[5-(4-aminophenyl)-1,3-dioxoisoindol-2-yl]phenyl]phenyl]phenyl]isoindole-1,3-dione
CID 171043367
5-(1,3-dioxo-2-phenylisoindol-5-yl)-2-phenylisoindole-1,3-dione;bis(2-phenylisoindole-1,3-dione);bis(tungsten(2+))
CID 171415465
2-[4-(4-nitrophenyl)sulfanylphenyl]-1,3-dioxo-N-(2-phenylphenyl)isoindole-5-carboxamide
CID 3331987
2-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]isoindole-1,3-dione
CID 168516523
methyl 1,3-dioxo-2-phenylisoindole-5-carboxylate
CID 823415
methanamine;2-phenylisoindole-1,3-dione;propane
CID 171823860

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).