2-[4-[2,3-ditert-butyl-4-[4-[5-(4-methylphenyl)-1,3-dioxoisoindol-2-yl]phenyl]phenyl]phenyl]-5-(4-methylphenyl)isoindole-1,3-dione

C56H48N2O4 — CID 162769294

IUPAC2-[4-[2,3-ditert-butyl-4-[4-[5-(4-methylphenyl)-1,3-dioxoisoindol-2-yl]phenyl]phenyl]phenyl]-5-(4-methylphenyl)isoindole-1,3-dione
SMILESCc1ccc(-c2ccc3c(c2)C(=O)N(c2ccc(-c4ccc(-c5ccc(N6C(=O)c7ccc(-c8ccc(C)cc8)cc7C6=O)cc5)c(C(C)(C)C)c4C(C)(C)C)cc2)C3=O)cc1
InChIInChI=1S/C56H48N2O4/c1-33-9-13-35(14-10-33)39-21-27-45-47(31-39)53(61)57(51(45)59)41-23-17-37(18-24-41)43-29-30-44(50(56(6,7)8)49(43)55(3,4)5)38-19-25-42(26-20-38)58-52(60)46-28-22-40(32-48(46)54(58)62)36-15-11-34(2)12-16-36/h9-32H,1-8H3
InChIKeyYECYSQQCAKEHLM-UHFFFAOYSA-N
MW813.01 g/mol
LogP13.17
Rot. Bonds6

About 2-[4-[2,3-ditert-butyl-4-[4-[5-(4-methylphenyl)-1,3-dioxoisoindol-2-yl]phenyl]phenyl]phenyl]-5-(4-methylphenyl)isoindole-1,3-dione

2-[4-[2,3-ditert-butyl-4-[4-[5-(4-methylphenyl)-1,3-dioxoisoindol-2-yl]phenyl]phenyl]phenyl]-5-(4-methylphenyl)isoindole-1,3-dione (PubChem CID 162769294) has the molecular formula C56H48N2O4 and a molecular weight of 813.01 g/mol. Its IUPAC name is 2-[4-[2,3-ditert-butyl-4-[4-[5-(4-methylphenyl)-1,3-dioxoisoindol-2-yl]phenyl]phenyl]phenyl]-5-(4-methylphenyl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[2,3-ditert-butyl-4-[4-[5-(4-methylphenyl)-1,3-dioxoisoindol-2-yl]phenyl]phenyl]phenyl]-5-(4-methylphenyl)isoindole-1,3-dione
PubChem CID162769294
Molecular FormulaC56H48N2O4
Molecular Weight813.01 g/mol
Exact Mass812.36
IUPAC Name2-[4-[2,3-ditert-butyl-4-[4-[5-(4-methylphenyl)-1,3-dioxoisoindol-2-yl]phenyl]phenyl]phenyl]-5-(4-methylphenyl)isoindole-1,3-dione
SMILESCc1ccc(-c2ccc3c(c2)C(=O)N(c2ccc(-c4ccc(-c5ccc(N6C(=O)c7ccc(-c8ccc(C)cc8)cc7C6=O)cc5)c(C(C)(C)C)c4C(C)(C)C)cc2)C3=O)cc1
InChIInChI=1S/C56H48N2O4/c1-33-9-13-35(14-10-33)39-21-27-45-47(31-39)53(61)57(51(45)59)41-23-17-37(18-24-41)43-29-30-44(50(56(6,7)8)49(43)55(3,4)5)38-19-25-42(26-20-38)58-52(60)46-28-22-40(32-48(46)54(58)62)36-15-11-34(2)12-16-36/h9-32H,1-8H3
InChIKeyYECYSQQCAKEHLM-UHFFFAOYSA-N
XLogP13.17
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.01
LogP ≤ 513.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[4-[2,3-ditert-butyl-4-[4-[5-(4-methylphenyl)-1,3-dioxoisoindol-2-yl]phenyl]phenyl]phenyl]-5-(4-methylphenyl)isoindole-1,3-dione with MolForge

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Related Compounds

2-methyl-5-[2-[4-(4-methylphenoxy)phenyl]-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione;2-methyl-5-[2-(4-methylphenyl)-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione
CID 90981882
2-(4-methylphenyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 759366
4-(5-methyl-1,3-dioxoisoindol-2-yl)benzaldehyde
CID 106913647
5,6-dichloro-2-(4-methylphenyl)isoindole-1,3-dione
CID 818224
2-[4-(hydroxymethyl)phenyl]-5-methylisoindole-1,3-dione
CID 64794337
2-(4-methylphenyl)-5-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]isoindole-1,3-dione
CID 58078325
5-phenyl-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione
CID 102360830
2-[4-(3,4-dimethylphenyl)phenyl]isoindole-1,3-dione
CID 168518344
5-(4-methylphenyl)-2-[4-[5-(4-methylphenyl)-1,3-dioxoisoindol-2-yl]-2,3-di(propan-2-yl)phenyl]isoindole-1,3-dione
CID 162769427
2-[2,3-dimethoxy-4-[5-(4-methylphenyl)-1,3-dioxoisoindol-2-yl]phenyl]-5-(4-methylphenyl)isoindole-1,3-dione
CID 162769383
4-methyl-N-[4-[5-(2-methyl-1,3-dioxoisoindol-5-yl)-1,3-dioxoisoindol-2-yl]phenyl]benzamide
CID 153454442
4-(5-tert-butyl-1,3-dioxoisoindol-2-yl)benzoic acid
CID 1211700

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2,3-ditert-butyl-4-[4-[5-(4-methylphenyl)-1,3-dioxoisoindol-2-yl]phenyl]phenyl]phenyl]-5-(4-methylphenyl)isoindole-1,3-dione?
The IUPAC name of 2-[4-[2,3-ditert-butyl-4-[4-[5-(4-methylphenyl)-1,3-dioxoisoindol-2-yl]phenyl]phenyl]phenyl]-5-(4-methylphenyl)isoindole-1,3-dione (CID 162769294) is 2-[4-[2,3-ditert-butyl-4-[4-[5-(4-methylphenyl)-1,3-dioxoisoindol-2-yl]phenyl]phenyl]phenyl]-5-(4-methylphenyl)isoindole-1,3-dione.
What is the SMILES notation for 2-[4-[2,3-ditert-butyl-4-[4-[5-(4-methylphenyl)-1,3-dioxoisoindol-2-yl]phenyl]phenyl]phenyl]-5-(4-methylphenyl)isoindole-1,3-dione?
The canonical SMILES for 2-[4-[2,3-ditert-butyl-4-[4-[5-(4-methylphenyl)-1,3-dioxoisoindol-2-yl]phenyl]phenyl]phenyl]-5-(4-methylphenyl)isoindole-1,3-dione is Cc1ccc(-c2ccc3c(c2)C(=O)N(c2ccc(-c4ccc(-c5ccc(N6C(=O)c7ccc(-c8ccc(C)cc8)cc7C6=O)cc5)c(C(C)(C)C)c4C(C)(C)C)cc2)C3=O)cc1.
What is the InChIKey of 2-[4-[2,3-ditert-butyl-4-[4-[5-(4-methylphenyl)-1,3-dioxoisoindol-2-yl]phenyl]phenyl]phenyl]-5-(4-methylphenyl)isoindole-1,3-dione?
The InChIKey is YECYSQQCAKEHLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H48N2O4/c1-33-9-13-35(14-10-33)39-21-27-45-47(31-39)53(61)57(51(45)59)41-23-17-37(18-24-41)43-29-30-44(50(56(6,7)8)49(43)55(3,4)5)38-19-25-42(26-20-38)58-52(60)46-28-22-40(32-48(46)54(58)62)36-15-11-34(2)12-16-36/h9-32H,1-8H3.
What are the key properties of 2-[4-[2,3-ditert-butyl-4-[4-[5-(4-methylphenyl)-1,3-dioxoisoindol-2-yl]phenyl]phenyl]phenyl]-5-(4-methylphenyl)isoindole-1,3-dione?
2-[4-[2,3-ditert-butyl-4-[4-[5-(4-methylphenyl)-1,3-dioxoisoindol-2-yl]phenyl]phenyl]phenyl]-5-(4-methylphenyl)isoindole-1,3-dione has a molecular weight of 813.01 g/mol, XLogP of 13.17, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2,3-ditert-butyl-4-[4-[5-(4-methylphenyl)-1,3-dioxoisoindol-2-yl]phenyl]phenyl]phenyl]-5-(4-methylphenyl)isoindole-1,3-dione is sourced from PubChem (CID 162769294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).