4-[5-(5-tert-butyl-3-methylthiophen-2-yl)-4-methylthiophen-2-yl]-2-(2-ethylhexyl)-7-propan-2-ylisoindole-1,3-dione

C33H43NO2S2 — CID 90837347

About 4-[5-(5-tert-butyl-3-methylthiophen-2-yl)-4-methylthiophen-2-yl]-2-(2-ethylhexyl)-7-propan-2-ylisoindole-1,3-dione

4-[5-(5-tert-butyl-3-methylthiophen-2-yl)-4-methylthiophen-2-yl]-2-(2-ethylhexyl)-7-propan-2-ylisoindole-1,3-dione (PubChem CID 90837347) has the molecular formula C33H43NO2S2 and a molecular weight of 549.85 g/mol. Its IUPAC name is 4-[5-(5-tert-butyl-3-methylthiophen-2-yl)-4-methylthiophen-2-yl]-2-(2-ethylhexyl)-7-propan-2-ylisoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-[5-(5-tert-butyl-3-methylthiophen-2-yl)-4-methylthiophen-2-yl]-2-(2-ethylhexyl)-7-propan-2-ylisoindole-1,3-dione
• PubChem CID: 90837347
• Molecular Formula: C33H43NO2S2
• Molecular Weight: 549.85 g/mol
• Exact Mass: 549.27
• IUPAC Name: 4-[5-(5-tert-butyl-3-methylthiophen-2-yl)-4-methylthiophen-2-yl]-2-(2-ethylhexyl)-7-propan-2-ylisoindole-1,3-dione
• SMILES: CCCCC(CC)CN1C(=O)c2c(-c3cc(C)c(-c4sc(C(C)(C)C)cc4C)s3)ccc(C(C)C)c2C1=O
• InChI: InChI=1S/C33H43NO2S2/c1-10-12-13-22(11-2)18-34-31(35)27-23(19(3)4)14-15-24(28(27)32(34)36)25-16-20(5)29(37-25)30-21(6)17-26(38-30)33(7,8)9/h14-17,19,22H,10-13,18H2,1-9H3
• InChIKey: KMLIYKBIYKMKAO-UHFFFAOYSA-N
• XLogP: 9.99
• TPSA: 37.38 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.85
LogP ≤ 5	9.99
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 4-[5-(5-tert-butyl-3-methylthiophen-2-yl)-4-methylthiophen-2-yl]-2-(2-ethylhexyl)-7-propan-2-ylisoindole-1,3-dione?

The IUPAC name of 4-[5-(5-tert-butyl-3-methylthiophen-2-yl)-4-methylthiophen-2-yl]-2-(2-ethylhexyl)-7-propan-2-ylisoindole-1,3-dione (CID 90837347) is 4-[5-(5-tert-butyl-3-methylthiophen-2-yl)-4-methylthiophen-2-yl]-2-(2-ethylhexyl)-7-propan-2-ylisoindole-1,3-dione.

What is the SMILES notation for 4-[5-(5-tert-butyl-3-methylthiophen-2-yl)-4-methylthiophen-2-yl]-2-(2-ethylhexyl)-7-propan-2-ylisoindole-1,3-dione?

The canonical SMILES for 4-[5-(5-tert-butyl-3-methylthiophen-2-yl)-4-methylthiophen-2-yl]-2-(2-ethylhexyl)-7-propan-2-ylisoindole-1,3-dione is CCCCC(CC)CN1C(=O)c2c(-c3cc(C)c(-c4sc(C(C)(C)C)cc4C)s3)ccc(C(C)C)c2C1=O.

What is the InChIKey of 4-[5-(5-tert-butyl-3-methylthiophen-2-yl)-4-methylthiophen-2-yl]-2-(2-ethylhexyl)-7-propan-2-ylisoindole-1,3-dione?

The InChIKey is KMLIYKBIYKMKAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43NO2S2/c1-10-12-13-22(11-2)18-34-31(35)27-23(19(3)4)14-15-24(28(27)32(34)36)25-16-20(5)29(37-25)30-21(6)17-26(38-30)33(7,8)9/h14-17,19,22H,10-13,18H2,1-9H3.

What are the key properties of 4-[5-(5-tert-butyl-3-methylthiophen-2-yl)-4-methylthiophen-2-yl]-2-(2-ethylhexyl)-7-propan-2-ylisoindole-1,3-dione?

4-[5-(5-tert-butyl-3-methylthiophen-2-yl)-4-methylthiophen-2-yl]-2-(2-ethylhexyl)-7-propan-2-ylisoindole-1,3-dione has a molecular weight of 549.85 g/mol, XLogP of 9.99, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(5-tert-butyl-3-methylthiophen-2-yl)-4-methylthiophen-2-yl]-2-(2-ethylhexyl)-7-propan-2-ylisoindole-1,3-dione is sourced from PubChem (CID 90837347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).