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

C42H36N2O4 — CID 162769427

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

5-(4-methylphenyl)-2-[4-[5-(4-methylphenyl)-1,3-dioxoisoindol-2-yl]-2,3-di(propan-2-yl)phenyl]isoindole-1,3-dione (PubChem CID 162769427) has the molecular formula C42H36N2O4 and a molecular weight of 632.76 g/mol. Its IUPAC name is 5-(4-methylphenyl)-2-[4-[5-(4-methylphenyl)-1,3-dioxoisoindol-2-yl]-2,3-di(propan-2-yl)phenyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-(4-methylphenyl)-2-[4-[5-(4-methylphenyl)-1,3-dioxoisoindol-2-yl]-2,3-di(propan-2-yl)phenyl]isoindole-1,3-dione
• PubChem CID: 162769427
• Molecular Formula: C42H36N2O4
• Molecular Weight: 632.76 g/mol
• Exact Mass: 632.27
• IUPAC Name: 5-(4-methylphenyl)-2-[4-[5-(4-methylphenyl)-1,3-dioxoisoindol-2-yl]-2,3-di(propan-2-yl)phenyl]isoindole-1,3-dione
• SMILES: Cc1ccc(-c2ccc3c(c2)C(=O)N(c2ccc(N4C(=O)c5ccc(-c6ccc(C)cc6)cc5C4=O)c(C(C)C)c2C(C)C)C3=O)cc1
• InChI: InChI=1S/C42H36N2O4/c1-23(2)37-35(43-39(45)31-17-15-29(21-33(31)41(43)47)27-11-7-25(5)8-12-27)19-20-36(38(37)24(3)4)44-40(46)32-18-16-30(22-34(32)42(44)48)28-13-9-26(6)10-14-28/h7-24H,1-6H3
• InChIKey: XHGHHURUYIMPDD-UHFFFAOYSA-N
• XLogP: 9.49
• TPSA: 74.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.76
LogP ≤ 5	9.49
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 5-(4-methylphenyl)-2-[4-[5-(4-methylphenyl)-1,3-dioxoisoindol-2-yl]-2,3-di(propan-2-yl)phenyl]isoindole-1,3-dione?

The IUPAC name of 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) is 5-(4-methylphenyl)-2-[4-[5-(4-methylphenyl)-1,3-dioxoisoindol-2-yl]-2,3-di(propan-2-yl)phenyl]isoindole-1,3-dione.

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

The canonical SMILES for 5-(4-methylphenyl)-2-[4-[5-(4-methylphenyl)-1,3-dioxoisoindol-2-yl]-2,3-di(propan-2-yl)phenyl]isoindole-1,3-dione is Cc1ccc(-c2ccc3c(c2)C(=O)N(c2ccc(N4C(=O)c5ccc(-c6ccc(C)cc6)cc5C4=O)c(C(C)C)c2C(C)C)C3=O)cc1.

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

The InChIKey is XHGHHURUYIMPDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H36N2O4/c1-23(2)37-35(43-39(45)31-17-15-29(21-33(31)41(43)47)27-11-7-25(5)8-12-27)19-20-36(38(37)24(3)4)44-40(46)32-18-16-30(22-34(32)42(44)48)28-13-9-26(6)10-14-28/h7-24H,1-6H3.

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

5-(4-methylphenyl)-2-[4-[5-(4-methylphenyl)-1,3-dioxoisoindol-2-yl]-2,3-di(propan-2-yl)phenyl]isoindole-1,3-dione has a molecular weight of 632.76 g/mol, XLogP of 9.49, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-methylphenyl)-2-[4-[5-(4-methylphenyl)-1,3-dioxoisoindol-2-yl]-2,3-di(propan-2-yl)phenyl]isoindole-1,3-dione is sourced from PubChem (CID 162769427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).