2-methyl-5-[4-[4-(2-methyl-1,3-dioxoisoindol-5-yl)oxy-2,3,5-triphenylphenyl]-2,3,6-triphenylphenoxy]isoindole-1,3-dione

C66H44N2O6 — CID 19797769

IUPAC2-methyl-5-[4-[4-(2-methyl-1,3-dioxoisoindol-5-yl)oxy-2,3,5-triphenylphenyl]-2,3,6-triphenylphenoxy]isoindole-1,3-dione
SMILESCN1C(=O)c2ccc(Oc3c(-c4ccccc4)cc(-c4cc(-c5ccccc5)c(Oc5ccc6c(c5)C(=O)N(C)C6=O)c(-c5ccccc5)c4-c4ccccc4)c(-c4ccccc4)c3-c3ccccc3)cc2C1=O
InChIInChI=1S/C66H44N2O6/c1-67-63(69)49-35-33-47(37-55(49)65(67)71)73-61-51(41-21-9-3-10-22-41)39-53(57(43-25-13-5-14-26-43)59(61)45-29-17-7-18-30-45)54-40-52(42-23-11-4-12-24-42)62(74-48-34-36-50-56(38-48)66(72)68(2)64(50)70)60(46-31-19-8-20-32-46)58(54)44-27-15-6-16-28-44/h3-40H,1-2H3
InChIKeyAXNXXDHYOJQTHG-UHFFFAOYSA-N
MW961.09 g/mol
LogP15.39
Rot. Bonds11

About 2-methyl-5-[4-[4-(2-methyl-1,3-dioxoisoindol-5-yl)oxy-2,3,5-triphenylphenyl]-2,3,6-triphenylphenoxy]isoindole-1,3-dione

2-methyl-5-[4-[4-(2-methyl-1,3-dioxoisoindol-5-yl)oxy-2,3,5-triphenylphenyl]-2,3,6-triphenylphenoxy]isoindole-1,3-dione (PubChem CID 19797769) has the molecular formula C66H44N2O6 and a molecular weight of 961.09 g/mol. Its IUPAC name is 2-methyl-5-[4-[4-(2-methyl-1,3-dioxoisoindol-5-yl)oxy-2,3,5-triphenylphenyl]-2,3,6-triphenylphenoxy]isoindole-1,3-dione.

Molecular Properties

Compound Name2-methyl-5-[4-[4-(2-methyl-1,3-dioxoisoindol-5-yl)oxy-2,3,5-triphenylphenyl]-2,3,6-triphenylphenoxy]isoindole-1,3-dione
PubChem CID19797769
Molecular FormulaC66H44N2O6
Molecular Weight961.09 g/mol
Exact Mass960.32
IUPAC Name2-methyl-5-[4-[4-(2-methyl-1,3-dioxoisoindol-5-yl)oxy-2,3,5-triphenylphenyl]-2,3,6-triphenylphenoxy]isoindole-1,3-dione
SMILESCN1C(=O)c2ccc(Oc3c(-c4ccccc4)cc(-c4cc(-c5ccccc5)c(Oc5ccc6c(c5)C(=O)N(C)C6=O)c(-c5ccccc5)c4-c4ccccc4)c(-c4ccccc4)c3-c3ccccc3)cc2C1=O
InChIInChI=1S/C66H44N2O6/c1-67-63(69)49-35-33-47(37-55(49)65(67)71)73-61-51(41-21-9-3-10-22-41)39-53(57(43-25-13-5-14-26-43)59(61)45-29-17-7-18-30-45)54-40-52(42-23-11-4-12-24-42)62(74-48-34-36-50-56(38-48)66(72)68(2)64(50)70)60(46-31-19-8-20-32-46)58(54)44-27-15-6-16-28-44/h3-40H,1-2H3
InChIKeyAXNXXDHYOJQTHG-UHFFFAOYSA-N
XLogP15.39
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500961.09
LogP ≤ 515.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[4-[4-(2-methyl-1,3-dioxoisoindol-5-yl)oxy-2,3,5-triphenylphenyl]-2,3,6-triphenylphenoxy]isoindole-1,3-dione?
The IUPAC name of 2-methyl-5-[4-[4-(2-methyl-1,3-dioxoisoindol-5-yl)oxy-2,3,5-triphenylphenyl]-2,3,6-triphenylphenoxy]isoindole-1,3-dione (CID 19797769) is 2-methyl-5-[4-[4-(2-methyl-1,3-dioxoisoindol-5-yl)oxy-2,3,5-triphenylphenyl]-2,3,6-triphenylphenoxy]isoindole-1,3-dione.
What is the SMILES notation for 2-methyl-5-[4-[4-(2-methyl-1,3-dioxoisoindol-5-yl)oxy-2,3,5-triphenylphenyl]-2,3,6-triphenylphenoxy]isoindole-1,3-dione?
The canonical SMILES for 2-methyl-5-[4-[4-(2-methyl-1,3-dioxoisoindol-5-yl)oxy-2,3,5-triphenylphenyl]-2,3,6-triphenylphenoxy]isoindole-1,3-dione is CN1C(=O)c2ccc(Oc3c(-c4ccccc4)cc(-c4cc(-c5ccccc5)c(Oc5ccc6c(c5)C(=O)N(C)C6=O)c(-c5ccccc5)c4-c4ccccc4)c(-c4ccccc4)c3-c3ccccc3)cc2C1=O.
What is the InChIKey of 2-methyl-5-[4-[4-(2-methyl-1,3-dioxoisoindol-5-yl)oxy-2,3,5-triphenylphenyl]-2,3,6-triphenylphenoxy]isoindole-1,3-dione?
The InChIKey is AXNXXDHYOJQTHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H44N2O6/c1-67-63(69)49-35-33-47(37-55(49)65(67)71)73-61-51(41-21-9-3-10-22-41)39-53(57(43-25-13-5-14-26-43)59(61)45-29-17-7-18-30-45)54-40-52(42-23-11-4-12-24-42)62(74-48-34-36-50-56(38-48)66(72)68(2)64(50)70)60(46-31-19-8-20-32-46)58(54)44-27-15-6-16-28-44/h3-40H,1-2H3.
What are the key properties of 2-methyl-5-[4-[4-(2-methyl-1,3-dioxoisoindol-5-yl)oxy-2,3,5-triphenylphenyl]-2,3,6-triphenylphenoxy]isoindole-1,3-dione?
2-methyl-5-[4-[4-(2-methyl-1,3-dioxoisoindol-5-yl)oxy-2,3,5-triphenylphenyl]-2,3,6-triphenylphenoxy]isoindole-1,3-dione has a molecular weight of 961.09 g/mol, XLogP of 15.39, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[4-[4-(2-methyl-1,3-dioxoisoindol-5-yl)oxy-2,3,5-triphenylphenyl]-2,3,6-triphenylphenoxy]isoindole-1,3-dione is sourced from PubChem (CID 19797769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).