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

C46H36N2O4 — CID 162769330

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

2-[4-[2,5-dimethyl-4-[5-(4-methylphenyl)-1,3-dioxoisoindol-2-yl]phenyl]-2,3-dimethylphenyl]-5-(4-methylphenyl)isoindole-1,3-dione (PubChem CID 162769330) has the molecular formula C46H36N2O4 and a molecular weight of 680.80 g/mol. Its IUPAC name is 2-[4-[2,5-dimethyl-4-[5-(4-methylphenyl)-1,3-dioxoisoindol-2-yl]phenyl]-2,3-dimethylphenyl]-5-(4-methylphenyl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[4-[2,5-dimethyl-4-[5-(4-methylphenyl)-1,3-dioxoisoindol-2-yl]phenyl]-2,3-dimethylphenyl]-5-(4-methylphenyl)isoindole-1,3-dione
• PubChem CID: 162769330
• Molecular Formula: C46H36N2O4
• Molecular Weight: 680.80 g/mol
• Exact Mass: 680.27
• IUPAC Name: 2-[4-[2,5-dimethyl-4-[5-(4-methylphenyl)-1,3-dioxoisoindol-2-yl]phenyl]-2,3-dimethylphenyl]-5-(4-methylphenyl)isoindole-1,3-dione
• SMILES: Cc1ccc(-c2ccc3c(c2)C(=O)N(c2cc(C)c(-c4ccc(N5C(=O)c6ccc(-c7ccc(C)cc7)cc6C5=O)c(C)c4C)cc2C)C3=O)cc1
• InChI: InChI=1S/C46H36N2O4/c1-25-7-11-31(12-8-25)33-15-17-36-39(23-33)45(51)47(43(36)49)41-20-19-35(29(5)30(41)6)38-21-28(4)42(22-27(38)3)48-44(50)37-18-16-34(24-40(37)46(48)52)32-13-9-26(2)10-14-32/h7-24H,1-6H3
• InChIKey: LSVGTAMMVUXNLT-UHFFFAOYSA-N
• XLogP: 10.14
• TPSA: 74.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.80
LogP ≤ 5	10.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2,5-dimethyl-4-[5-(4-methylphenyl)-1,3-dioxoisoindol-2-yl]phenyl]-2,3-dimethylphenyl]-5-(4-methylphenyl)isoindole-1,3-dione?

The IUPAC name of 2-[4-[2,5-dimethyl-4-[5-(4-methylphenyl)-1,3-dioxoisoindol-2-yl]phenyl]-2,3-dimethylphenyl]-5-(4-methylphenyl)isoindole-1,3-dione (CID 162769330) is 2-[4-[2,5-dimethyl-4-[5-(4-methylphenyl)-1,3-dioxoisoindol-2-yl]phenyl]-2,3-dimethylphenyl]-5-(4-methylphenyl)isoindole-1,3-dione.

What is the SMILES notation for 2-[4-[2,5-dimethyl-4-[5-(4-methylphenyl)-1,3-dioxoisoindol-2-yl]phenyl]-2,3-dimethylphenyl]-5-(4-methylphenyl)isoindole-1,3-dione?

The canonical SMILES for 2-[4-[2,5-dimethyl-4-[5-(4-methylphenyl)-1,3-dioxoisoindol-2-yl]phenyl]-2,3-dimethylphenyl]-5-(4-methylphenyl)isoindole-1,3-dione is Cc1ccc(-c2ccc3c(c2)C(=O)N(c2cc(C)c(-c4ccc(N5C(=O)c6ccc(-c7ccc(C)cc7)cc6C5=O)c(C)c4C)cc2C)C3=O)cc1.

What is the InChIKey of 2-[4-[2,5-dimethyl-4-[5-(4-methylphenyl)-1,3-dioxoisoindol-2-yl]phenyl]-2,3-dimethylphenyl]-5-(4-methylphenyl)isoindole-1,3-dione?

The InChIKey is LSVGTAMMVUXNLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H36N2O4/c1-25-7-11-31(12-8-25)33-15-17-36-39(23-33)45(51)47(43(36)49)41-20-19-35(29(5)30(41)6)38-21-28(4)42(22-27(38)3)48-44(50)37-18-16-34(24-40(37)46(48)52)32-13-9-26(2)10-14-32/h7-24H,1-6H3.

What are the key properties of 2-[4-[2,5-dimethyl-4-[5-(4-methylphenyl)-1,3-dioxoisoindol-2-yl]phenyl]-2,3-dimethylphenyl]-5-(4-methylphenyl)isoindole-1,3-dione?

2-[4-[2,5-dimethyl-4-[5-(4-methylphenyl)-1,3-dioxoisoindol-2-yl]phenyl]-2,3-dimethylphenyl]-5-(4-methylphenyl)isoindole-1,3-dione has a molecular weight of 680.80 g/mol, XLogP of 10.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2,5-dimethyl-4-[5-(4-methylphenyl)-1,3-dioxoisoindol-2-yl]phenyl]-2,3-dimethylphenyl]-5-(4-methylphenyl)isoindole-1,3-dione is sourced from PubChem (CID 162769330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).