2-[[3,5-bis[(1,3-dioxoisoindol-2-yl)methyl]-2,4,6-triethylphenyl]methyl]isoindole-1,3-dione

C39H33N3O6 — CID 101368167

IUPAC2-[[3,5-bis[(1,3-dioxoisoindol-2-yl)methyl]-2,4,6-triethylphenyl]methyl]isoindole-1,3-dione
SMILESCCc1c(CN2C(=O)c3ccccc3C2=O)c(CC)c(CN2C(=O)c3ccccc3C2=O)c(CC)c1CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C39H33N3O6/c1-4-22-31(19-40-34(43)25-13-7-8-14-26(25)35(40)44)23(5-2)33(21-42-38(47)29-17-11-12-18-30(29)39(42)48)24(6-3)32(22)20-41-36(45)27-15-9-10-16-28(27)37(41)46/h7-18H,4-6,19-21H2,1-3H3
InChIKeyVZXZBXBOHDHNBA-UHFFFAOYSA-N
MW639.71 g/mol
LogP5.76
Rot. Bonds9

About 2-[[3,5-bis[(1,3-dioxoisoindol-2-yl)methyl]-2,4,6-triethylphenyl]methyl]isoindole-1,3-dione

2-[[3,5-bis[(1,3-dioxoisoindol-2-yl)methyl]-2,4,6-triethylphenyl]methyl]isoindole-1,3-dione (PubChem CID 101368167) has the molecular formula C39H33N3O6 and a molecular weight of 639.71 g/mol. Its IUPAC name is 2-[[3,5-bis[(1,3-dioxoisoindol-2-yl)methyl]-2,4,6-triethylphenyl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[3,5-bis[(1,3-dioxoisoindol-2-yl)methyl]-2,4,6-triethylphenyl]methyl]isoindole-1,3-dione
PubChem CID101368167
Molecular FormulaC39H33N3O6
Molecular Weight639.71 g/mol
Exact Mass639.24
IUPAC Name2-[[3,5-bis[(1,3-dioxoisoindol-2-yl)methyl]-2,4,6-triethylphenyl]methyl]isoindole-1,3-dione
SMILESCCc1c(CN2C(=O)c3ccccc3C2=O)c(CC)c(CN2C(=O)c3ccccc3C2=O)c(CC)c1CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C39H33N3O6/c1-4-22-31(19-40-34(43)25-13-7-8-14-26(25)35(40)44)23(5-2)33(21-42-38(47)29-17-11-12-18-30(29)39(42)48)24(6-3)32(22)20-41-36(45)27-15-9-10-16-28(27)37(41)46/h7-18H,4-6,19-21H2,1-3H3
InChIKeyVZXZBXBOHDHNBA-UHFFFAOYSA-N
XLogP5.76
TPSA112.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.71
LogP ≤ 55.76
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

N,N'-Trimethylenediphthalimide
CID 248109
Hexamethylenebis(dimethyl-(3-phthalimidopropyl)ammonium bromide)
CID 167961
3-(1,3-Dioxoisoindol-2-yl)propyl-[6-[3-(1,3-dioxoisoindol-2-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium
CID 167962
Heptane-1,7-bis(dimethyl-3'-phthalimidopropylammonium)
CID 168057
Dimethyl-W84
CID 10350027
2-[7-Oxo-7-(3-phenyl-1-pyrrolidinyl)heptyl]isoindole-1,3-dione
CID 3148600
2-(2-Hydroxyethyl)-5-[2-(2-hydroxyethyl)-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione
CID 1076643
10-(1,3-Dioxoisoindolin-2-yl)decyl-triphenyl-phosphonium
CID 70681177
2-[[4-[2-(4-Benzylpiperazin-1-yl)ethyl]phenyl]methyl]isoindole-1,3-dione
CID 85469808
2-[4-(1,3-Dihydroisoindol-2-yl)butyl]isoindole-1,3-dione
CID 127052466
4-[(1,3-dioxoisoindol-2-yl)methyl]-N-hydroxy-2-phenylbenzamide
CID 162649913
2-(4-(Triphenylphosphoranyl)butyl)-1H-isoindole-1,3(2H)-dione
CID 494190

Frequently Asked Questions

What is the IUPAC name of 2-[[3,5-bis[(1,3-dioxoisoindol-2-yl)methyl]-2,4,6-triethylphenyl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[3,5-bis[(1,3-dioxoisoindol-2-yl)methyl]-2,4,6-triethylphenyl]methyl]isoindole-1,3-dione (CID 101368167) is 2-[[3,5-bis[(1,3-dioxoisoindol-2-yl)methyl]-2,4,6-triethylphenyl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[3,5-bis[(1,3-dioxoisoindol-2-yl)methyl]-2,4,6-triethylphenyl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[3,5-bis[(1,3-dioxoisoindol-2-yl)methyl]-2,4,6-triethylphenyl]methyl]isoindole-1,3-dione is CCc1c(CN2C(=O)c3ccccc3C2=O)c(CC)c(CN2C(=O)c3ccccc3C2=O)c(CC)c1CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[[3,5-bis[(1,3-dioxoisoindol-2-yl)methyl]-2,4,6-triethylphenyl]methyl]isoindole-1,3-dione?
The InChIKey is VZXZBXBOHDHNBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H33N3O6/c1-4-22-31(19-40-34(43)25-13-7-8-14-26(25)35(40)44)23(5-2)33(21-42-38(47)29-17-11-12-18-30(29)39(42)48)24(6-3)32(22)20-41-36(45)27-15-9-10-16-28(27)37(41)46/h7-18H,4-6,19-21H2,1-3H3.
What are the key properties of 2-[[3,5-bis[(1,3-dioxoisoindol-2-yl)methyl]-2,4,6-triethylphenyl]methyl]isoindole-1,3-dione?
2-[[3,5-bis[(1,3-dioxoisoindol-2-yl)methyl]-2,4,6-triethylphenyl]methyl]isoindole-1,3-dione has a molecular weight of 639.71 g/mol, XLogP of 5.76, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,5-bis[(1,3-dioxoisoindol-2-yl)methyl]-2,4,6-triethylphenyl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 101368167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).