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

C54H36N2O6 — CID 19797770

IUPAC2-methyl-5-[4-[4-(2-methyl-1,3-dioxoisoindol-5-yl)oxy-3,5-diphenylphenyl]-2,6-diphenylphenoxy]isoindole-1,3-dione
SMILESCN1C(=O)c2ccc(Oc3c(-c4ccccc4)cc(-c4cc(-c5ccccc5)c(Oc5ccc6c(c5)C(=O)N(C)C6=O)c(-c5ccccc5)c4)cc3-c3ccccc3)cc2C1=O
InChIInChI=1S/C54H36N2O6/c1-55-51(57)41-25-23-39(31-47(41)53(55)59)61-49-43(33-15-7-3-8-16-33)27-37(28-44(49)34-17-9-4-10-18-34)38-29-45(35-19-11-5-12-20-35)50(46(30-38)36-21-13-6-14-22-36)62-40-24-26-42-48(32-40)54(60)56(2)52(42)58/h3-32H,1-2H3
InChIKeyDVZMTYVLSYTUJT-UHFFFAOYSA-N
MW808.89 g/mol
LogP12.06
Rot. Bonds9

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

2-methyl-5-[4-[4-(2-methyl-1,3-dioxoisoindol-5-yl)oxy-3,5-diphenylphenyl]-2,6-diphenylphenoxy]isoindole-1,3-dione (PubChem CID 19797770) has the molecular formula C54H36N2O6 and a molecular weight of 808.89 g/mol. Its IUPAC name is 2-methyl-5-[4-[4-(2-methyl-1,3-dioxoisoindol-5-yl)oxy-3,5-diphenylphenyl]-2,6-diphenylphenoxy]isoindole-1,3-dione.

Molecular Properties

Compound Name2-methyl-5-[4-[4-(2-methyl-1,3-dioxoisoindol-5-yl)oxy-3,5-diphenylphenyl]-2,6-diphenylphenoxy]isoindole-1,3-dione
PubChem CID19797770
Molecular FormulaC54H36N2O6
Molecular Weight808.89 g/mol
Exact Mass808.26
IUPAC Name2-methyl-5-[4-[4-(2-methyl-1,3-dioxoisoindol-5-yl)oxy-3,5-diphenylphenyl]-2,6-diphenylphenoxy]isoindole-1,3-dione
SMILESCN1C(=O)c2ccc(Oc3c(-c4ccccc4)cc(-c4cc(-c5ccccc5)c(Oc5ccc6c(c5)C(=O)N(C)C6=O)c(-c5ccccc5)c4)cc3-c3ccccc3)cc2C1=O
InChIInChI=1S/C54H36N2O6/c1-55-51(57)41-25-23-39(31-47(41)53(55)59)61-49-43(33-15-7-3-8-16-33)27-37(28-44(49)34-17-9-4-10-18-34)38-29-45(35-19-11-5-12-20-35)50(46(30-38)36-21-13-6-14-22-36)62-40-24-26-42-48(32-40)54(60)56(2)52(42)58/h3-32H,1-2H3
InChIKeyDVZMTYVLSYTUJT-UHFFFAOYSA-N
XLogP12.06
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.89
LogP ≤ 512.06
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-3,5-diphenylphenyl]-2,6-diphenylphenoxy]isoindole-1,3-dione?
The IUPAC name of 2-methyl-5-[4-[4-(2-methyl-1,3-dioxoisoindol-5-yl)oxy-3,5-diphenylphenyl]-2,6-diphenylphenoxy]isoindole-1,3-dione (CID 19797770) is 2-methyl-5-[4-[4-(2-methyl-1,3-dioxoisoindol-5-yl)oxy-3,5-diphenylphenyl]-2,6-diphenylphenoxy]isoindole-1,3-dione.
What is the SMILES notation for 2-methyl-5-[4-[4-(2-methyl-1,3-dioxoisoindol-5-yl)oxy-3,5-diphenylphenyl]-2,6-diphenylphenoxy]isoindole-1,3-dione?
The canonical SMILES for 2-methyl-5-[4-[4-(2-methyl-1,3-dioxoisoindol-5-yl)oxy-3,5-diphenylphenyl]-2,6-diphenylphenoxy]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)cc3-c3ccccc3)cc2C1=O.
What is the InChIKey of 2-methyl-5-[4-[4-(2-methyl-1,3-dioxoisoindol-5-yl)oxy-3,5-diphenylphenyl]-2,6-diphenylphenoxy]isoindole-1,3-dione?
The InChIKey is DVZMTYVLSYTUJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H36N2O6/c1-55-51(57)41-25-23-39(31-47(41)53(55)59)61-49-43(33-15-7-3-8-16-33)27-37(28-44(49)34-17-9-4-10-18-34)38-29-45(35-19-11-5-12-20-35)50(46(30-38)36-21-13-6-14-22-36)62-40-24-26-42-48(32-40)54(60)56(2)52(42)58/h3-32H,1-2H3.
What are the key properties of 2-methyl-5-[4-[4-(2-methyl-1,3-dioxoisoindol-5-yl)oxy-3,5-diphenylphenyl]-2,6-diphenylphenoxy]isoindole-1,3-dione?
2-methyl-5-[4-[4-(2-methyl-1,3-dioxoisoindol-5-yl)oxy-3,5-diphenylphenyl]-2,6-diphenylphenoxy]isoindole-1,3-dione has a molecular weight of 808.89 g/mol, XLogP of 12.06, 9 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-3,5-diphenylphenyl]-2,6-diphenylphenoxy]isoindole-1,3-dione is sourced from PubChem (CID 19797770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).