5-(1,3-dioxo-2-phenylisoindole-5-carbonyl)-2-methylisoindole-1,3-dione;5-(1,3-dioxo-2-phenylisoindole-5-carbonyl)-2-phenylisoindole-1,3-dione;ethane;methylsulfonylmethane

C57H42N4O12S — CID 158942524

IUPAC5-(1,3-dioxo-2-phenylisoindole-5-carbonyl)-2-methylisoindole-1,3-dione;5-(1,3-dioxo-2-phenylisoindole-5-carbonyl)-2-phenylisoindole-1,3-dione;ethane;methylsulfonylmethane
SMILESCC.CN1C(=O)c2ccc(C(=O)c3ccc4c(c3)C(=O)N(c3ccccc3)C4=O)cc2C1=O.CS(C)(=O)=O.O=C(c1ccc2c(c1)C(=O)N(c1ccccc1)C2=O)c1ccc2c(c1)C(=O)N(c1ccccc1)C2=O
InChIInChI=1S/C29H16N2O5.C24H14N2O5.C2H6O2S.C2H6/c32-25(17-11-13-21-23(15-17)28(35)30(26(21)33)19-7-3-1-4-8-19)18-12-14-22-24(16-18)29(36)31(27(22)34)20-9-5-2-6-10-20;1-25-21(28)16-9-7-13(11-18(16)22(25)29)20(27)14-8-10-17-19(12-14)24(31)26(23(17)30)15-5-3-2-4-6-15;1-5(2,3)4;1-2/h1-16H;2-12H,1H3;1-2H3;1-2H3
InChIKeyJKKULPVXBLRCPO-UHFFFAOYSA-N
MW1007.05 g/mol
LogP8.15
Rot. Bonds7

About 5-(1,3-dioxo-2-phenylisoindole-5-carbonyl)-2-methylisoindole-1,3-dione;5-(1,3-dioxo-2-phenylisoindole-5-carbonyl)-2-phenylisoindole-1,3-dione;ethane;methylsulfonylmethane

5-(1,3-dioxo-2-phenylisoindole-5-carbonyl)-2-methylisoindole-1,3-dione;5-(1,3-dioxo-2-phenylisoindole-5-carbonyl)-2-phenylisoindole-1,3-dione;ethane;methylsulfonylmethane (PubChem CID 158942524) has the molecular formula C57H42N4O12S and a molecular weight of 1007.05 g/mol. Its IUPAC name is 5-(1,3-dioxo-2-phenylisoindole-5-carbonyl)-2-methylisoindole-1,3-dione;5-(1,3-dioxo-2-phenylisoindole-5-carbonyl)-2-phenylisoindole-1,3-dione;ethane;methylsulfonylmethane.

Molecular Properties

Compound Name5-(1,3-dioxo-2-phenylisoindole-5-carbonyl)-2-methylisoindole-1,3-dione;5-(1,3-dioxo-2-phenylisoindole-5-carbonyl)-2-phenylisoindole-1,3-dione;ethane;methylsulfonylmethane
PubChem CID158942524
Molecular FormulaC57H42N4O12S
Molecular Weight1007.05 g/mol
Exact Mass1006.25
IUPAC Name5-(1,3-dioxo-2-phenylisoindole-5-carbonyl)-2-methylisoindole-1,3-dione;5-(1,3-dioxo-2-phenylisoindole-5-carbonyl)-2-phenylisoindole-1,3-dione;ethane;methylsulfonylmethane
SMILESCC.CN1C(=O)c2ccc(C(=O)c3ccc4c(c3)C(=O)N(c3ccccc3)C4=O)cc2C1=O.CS(C)(=O)=O.O=C(c1ccc2c(c1)C(=O)N(c1ccccc1)C2=O)c1ccc2c(c1)C(=O)N(c1ccccc1)C2=O
InChIInChI=1S/C29H16N2O5.C24H14N2O5.C2H6O2S.C2H6/c32-25(17-11-13-21-23(15-17)28(35)30(26(21)33)19-7-3-1-4-8-19)18-12-14-22-24(16-18)29(36)31(27(22)34)20-9-5-2-6-10-20;1-25-21(28)16-9-7-13(11-18(16)22(25)29)20(27)14-8-10-17-19(12-14)24(31)26(23(17)30)15-5-3-2-4-6-15;1-5(2,3)4;1-2/h1-16H;2-12H,1H3;1-2H3;1-2H3
InChIKeyJKKULPVXBLRCPO-UHFFFAOYSA-N
XLogP8.15
TPSA217.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001007.05
LogP ≤ 58.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 5-(1,3-dioxo-2-phenylisoindole-5-carbonyl)-2-methylisoindole-1,3-dione;5-(1,3-dioxo-2-phenylisoindole-5-carbonyl)-2-phenylisoindole-1,3-dione;ethane;methylsulfonylmethane with MolForge

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Related Compounds

4-(1,3-dioxo-2-phenylisoindole-5-carbonyl)phthalic acid
CID 57076792
2-methyl-5-[2-[3-[5-[2-[4-(4-methylphenoxy)phenyl]-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]phenyl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione
CID 59147895
methyl 1,3-dioxo-2-phenylisoindole-5-carboxylate
CID 823415
2-methyl-5-[2-[4-[3-(4-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione
CID 59936816
5-benzoyl-2-(3-hydroxyphenyl)isoindole-1,3-dione
CID 761887
5-(4-fluorobenzoyl)-2-[4-[5-(4-fluorobenzoyl)-1,3-dioxoisoindol-2-yl]phenyl]isoindole-1,3-dione
CID 102076477
5-[2-[4-(2,4-dimethylphenyl)-3-methylphenyl]-1,3-dioxoisoindole-5-carbonyl]-2-methylisoindole-1,3-dione
CID 90180947
5-[1,3-dioxo-2-(2,4,5-trimethylphenyl)isoindole-5-carbonyl]-2-methylisoindole-1,3-dione
CID 140839769
5-[5-[2-(3,5-dicarboxyphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]benzene-1,3-dicarboxylic acid
CID 2832508
5-[2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carbonyl]-2-methylisoindole-1,3-dione
CID 140839777
5-[1,3-dioxo-2-[4-[(E)-3-phenylprop-2-enoyl]phenyl]isoindole-5-carbonyl]-2-[4-[(E)-3-phenylprop-2-enoyl]phenyl]isoindole-1,3-dione
CID 46501018
5-(1,3-dioxoisoindole-5-carbonyl)-2-(4-phenoxyphenyl)isoindole-1,3-dione
CID 100990572

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-dioxo-2-phenylisoindole-5-carbonyl)-2-methylisoindole-1,3-dione;5-(1,3-dioxo-2-phenylisoindole-5-carbonyl)-2-phenylisoindole-1,3-dione;ethane;methylsulfonylmethane?
The IUPAC name of 5-(1,3-dioxo-2-phenylisoindole-5-carbonyl)-2-methylisoindole-1,3-dione;5-(1,3-dioxo-2-phenylisoindole-5-carbonyl)-2-phenylisoindole-1,3-dione;ethane;methylsulfonylmethane (CID 158942524) is 5-(1,3-dioxo-2-phenylisoindole-5-carbonyl)-2-methylisoindole-1,3-dione;5-(1,3-dioxo-2-phenylisoindole-5-carbonyl)-2-phenylisoindole-1,3-dione;ethane;methylsulfonylmethane.
What is the SMILES notation for 5-(1,3-dioxo-2-phenylisoindole-5-carbonyl)-2-methylisoindole-1,3-dione;5-(1,3-dioxo-2-phenylisoindole-5-carbonyl)-2-phenylisoindole-1,3-dione;ethane;methylsulfonylmethane?
The canonical SMILES for 5-(1,3-dioxo-2-phenylisoindole-5-carbonyl)-2-methylisoindole-1,3-dione;5-(1,3-dioxo-2-phenylisoindole-5-carbonyl)-2-phenylisoindole-1,3-dione;ethane;methylsulfonylmethane is CC.CN1C(=O)c2ccc(C(=O)c3ccc4c(c3)C(=O)N(c3ccccc3)C4=O)cc2C1=O.CS(C)(=O)=O.O=C(c1ccc2c(c1)C(=O)N(c1ccccc1)C2=O)c1ccc2c(c1)C(=O)N(c1ccccc1)C2=O.
What is the InChIKey of 5-(1,3-dioxo-2-phenylisoindole-5-carbonyl)-2-methylisoindole-1,3-dione;5-(1,3-dioxo-2-phenylisoindole-5-carbonyl)-2-phenylisoindole-1,3-dione;ethane;methylsulfonylmethane?
The InChIKey is JKKULPVXBLRCPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H16N2O5.C24H14N2O5.C2H6O2S.C2H6/c32-25(17-11-13-21-23(15-17)28(35)30(26(21)33)19-7-3-1-4-8-19)18-12-14-22-24(16-18)29(36)31(27(22)34)20-9-5-2-6-10-20;1-25-21(28)16-9-7-13(11-18(16)22(25)29)20(27)14-8-10-17-19(12-14)24(31)26(23(17)30)15-5-3-2-4-6-15;1-5(2,3)4;1-2/h1-16H;2-12H,1H3;1-2H3;1-2H3.
What are the key properties of 5-(1,3-dioxo-2-phenylisoindole-5-carbonyl)-2-methylisoindole-1,3-dione;5-(1,3-dioxo-2-phenylisoindole-5-carbonyl)-2-phenylisoindole-1,3-dione;ethane;methylsulfonylmethane?
5-(1,3-dioxo-2-phenylisoindole-5-carbonyl)-2-methylisoindole-1,3-dione;5-(1,3-dioxo-2-phenylisoindole-5-carbonyl)-2-phenylisoindole-1,3-dione;ethane;methylsulfonylmethane has a molecular weight of 1007.05 g/mol, XLogP of 8.15, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-dioxo-2-phenylisoindole-5-carbonyl)-2-methylisoindole-1,3-dione;5-(1,3-dioxo-2-phenylisoindole-5-carbonyl)-2-phenylisoindole-1,3-dione;ethane;methylsulfonylmethane is sourced from PubChem (CID 158942524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).