5-[2-[4-[(3,5-diethyl-4-methylphenyl)methyl]-2,6-diethylphenyl]-1,3-dioxoisoindole-5-carbonyl]-2-methylisoindole-1,3-dione;methane

C42H46N2O5 — CID 159204844

About 5-[2-[4-[(3,5-diethyl-4-methylphenyl)methyl]-2,6-diethylphenyl]-1,3-dioxoisoindole-5-carbonyl]-2-methylisoindole-1,3-dione;methane

5-[2-[4-[(3,5-diethyl-4-methylphenyl)methyl]-2,6-diethylphenyl]-1,3-dioxoisoindole-5-carbonyl]-2-methylisoindole-1,3-dione;methane (PubChem CID 159204844) has the molecular formula C42H46N2O5 and a molecular weight of 658.84 g/mol. Its IUPAC name is 5-[2-[4-[(3,5-diethyl-4-methylphenyl)methyl]-2,6-diethylphenyl]-1,3-dioxoisoindole-5-carbonyl]-2-methylisoindole-1,3-dione;methane.

Molecular Properties

• Compound Name: 5-[2-[4-[(3,5-diethyl-4-methylphenyl)methyl]-2,6-diethylphenyl]-1,3-dioxoisoindole-5-carbonyl]-2-methylisoindole-1,3-dione;methane
• PubChem CID: 159204844
• Molecular Formula: C42H46N2O5
• Molecular Weight: 658.84 g/mol
• Exact Mass: 658.34
• IUPAC Name: 5-[2-[4-[(3,5-diethyl-4-methylphenyl)methyl]-2,6-diethylphenyl]-1,3-dioxoisoindole-5-carbonyl]-2-methylisoindole-1,3-dione;methane
• SMILES: C.C.CCc1cc(Cc2cc(CC)c(N3C(=O)c4ccc(C(=O)c5ccc6c(c5)C(=O)N(C)C6=O)cc4C3=O)c(CC)c2)cc(CC)c1C
• InChI: InChI=1S/C40H38N2O5.2CH4/c1-7-25-16-23(17-26(8-2)22(25)5)15-24-18-27(9-3)35(28(10-4)19-24)42-39(46)32-14-12-30(21-34(32)40(42)47)36(43)29-11-13-31-33(20-29)38(45)41(6)37(31)44;;/h11-14,16-21H,7-10,15H2,1-6H3;2*1H4
• InChIKey: KPTBNNHRADLJFB-UHFFFAOYSA-N
• XLogP: 8.37
• TPSA: 91.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.84
LogP ≤ 5	8.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[(3,5-diethyl-4-methylphenyl)methyl]-2,6-diethylphenyl]-1,3-dioxoisoindole-5-carbonyl]-2-methylisoindole-1,3-dione;methane?

The IUPAC name of 5-[2-[4-[(3,5-diethyl-4-methylphenyl)methyl]-2,6-diethylphenyl]-1,3-dioxoisoindole-5-carbonyl]-2-methylisoindole-1,3-dione;methane (CID 159204844) is 5-[2-[4-[(3,5-diethyl-4-methylphenyl)methyl]-2,6-diethylphenyl]-1,3-dioxoisoindole-5-carbonyl]-2-methylisoindole-1,3-dione;methane.

What is the SMILES notation for 5-[2-[4-[(3,5-diethyl-4-methylphenyl)methyl]-2,6-diethylphenyl]-1,3-dioxoisoindole-5-carbonyl]-2-methylisoindole-1,3-dione;methane?

The canonical SMILES for 5-[2-[4-[(3,5-diethyl-4-methylphenyl)methyl]-2,6-diethylphenyl]-1,3-dioxoisoindole-5-carbonyl]-2-methylisoindole-1,3-dione;methane is C.C.CCc1cc(Cc2cc(CC)c(N3C(=O)c4ccc(C(=O)c5ccc6c(c5)C(=O)N(C)C6=O)cc4C3=O)c(CC)c2)cc(CC)c1C.

What is the InChIKey of 5-[2-[4-[(3,5-diethyl-4-methylphenyl)methyl]-2,6-diethylphenyl]-1,3-dioxoisoindole-5-carbonyl]-2-methylisoindole-1,3-dione;methane?

The InChIKey is KPTBNNHRADLJFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H38N2O5.2CH4/c1-7-25-16-23(17-26(8-2)22(25)5)15-24-18-27(9-3)35(28(10-4)19-24)42-39(46)32-14-12-30(21-34(32)40(42)47)36(43)29-11-13-31-33(20-29)38(45)41(6)37(31)44;;/h11-14,16-21H,7-10,15H2,1-6H3;2*1H4.

What are the key properties of 5-[2-[4-[(3,5-diethyl-4-methylphenyl)methyl]-2,6-diethylphenyl]-1,3-dioxoisoindole-5-carbonyl]-2-methylisoindole-1,3-dione;methane?

5-[2-[4-[(3,5-diethyl-4-methylphenyl)methyl]-2,6-diethylphenyl]-1,3-dioxoisoindole-5-carbonyl]-2-methylisoindole-1,3-dione;methane has a molecular weight of 658.84 g/mol, XLogP of 8.37, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[4-[(3,5-diethyl-4-methylphenyl)methyl]-2,6-diethylphenyl]-1,3-dioxoisoindole-5-carbonyl]-2-methylisoindole-1,3-dione;methane is sourced from PubChem (CID 159204844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).