6-[2-[4-(6-carbazol-9-ylhexyl)-4-cyano-5-(dicyanomethyl)-2-oxopyrrolidin-3-yl]-N-(2-ethylhexyl)anilino]hexyl acetate

C48H60N6O3 — CID 87248167

About 6-[2-[4-(6-carbazol-9-ylhexyl)-4-cyano-5-(dicyanomethyl)-2-oxopyrrolidin-3-yl]-N-(2-ethylhexyl)anilino]hexyl acetate

6-[2-[4-(6-carbazol-9-ylhexyl)-4-cyano-5-(dicyanomethyl)-2-oxopyrrolidin-3-yl]-N-(2-ethylhexyl)anilino]hexyl acetate (PubChem CID 87248167) has the molecular formula C48H60N6O3 and a molecular weight of 769.05 g/mol. Its IUPAC name is 6-[2-[4-(6-carbazol-9-ylhexyl)-4-cyano-5-(dicyanomethyl)-2-oxopyrrolidin-3-yl]-N-(2-ethylhexyl)anilino]hexyl acetate.

Molecular Properties

• Compound Name: 6-[2-[4-(6-carbazol-9-ylhexyl)-4-cyano-5-(dicyanomethyl)-2-oxopyrrolidin-3-yl]-N-(2-ethylhexyl)anilino]hexyl acetate
• PubChem CID: 87248167
• Molecular Formula: C48H60N6O3
• Molecular Weight: 769.05 g/mol
• Exact Mass: 768.47
• IUPAC Name: 6-[2-[4-(6-carbazol-9-ylhexyl)-4-cyano-5-(dicyanomethyl)-2-oxopyrrolidin-3-yl]-N-(2-ethylhexyl)anilino]hexyl acetate
• SMILES: CCCCC(CC)CN(CCCCCCOC(C)=O)c1ccccc1C1C(=O)NC(C(C#N)C#N)C1(C#N)CCCCCCn1c2ccccc2c2ccccc21
• InChI: InChI=1S/C48H60N6O3/c1-4-6-21-37(5-2)34-53(29-18-9-10-20-31-57-36(3)55)42-25-14-13-24-41(42)45-47(56)52-46(38(32-49)33-50)48(45,35-51)28-17-7-8-19-30-54-43-26-15-11-22-39(43)40-23-12-16-27-44(40)54/h11-16,22-27,37-38,45-46H,4-10,17-21,28-31,34H2,1-3H3,(H,52,56)
• InChIKey: UMNLWKYHZBAXQL-UHFFFAOYSA-N
• XLogP: 10.35
• TPSA: 134.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 23
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.05
LogP ≤ 5	10.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-(6-carbazol-9-ylhexyl)-4-cyano-5-(dicyanomethyl)-2-oxopyrrolidin-3-yl]-N-(2-ethylhexyl)anilino]hexyl acetate?

The IUPAC name of 6-[2-[4-(6-carbazol-9-ylhexyl)-4-cyano-5-(dicyanomethyl)-2-oxopyrrolidin-3-yl]-N-(2-ethylhexyl)anilino]hexyl acetate (CID 87248167) is 6-[2-[4-(6-carbazol-9-ylhexyl)-4-cyano-5-(dicyanomethyl)-2-oxopyrrolidin-3-yl]-N-(2-ethylhexyl)anilino]hexyl acetate.

What is the SMILES notation for 6-[2-[4-(6-carbazol-9-ylhexyl)-4-cyano-5-(dicyanomethyl)-2-oxopyrrolidin-3-yl]-N-(2-ethylhexyl)anilino]hexyl acetate?

The canonical SMILES for 6-[2-[4-(6-carbazol-9-ylhexyl)-4-cyano-5-(dicyanomethyl)-2-oxopyrrolidin-3-yl]-N-(2-ethylhexyl)anilino]hexyl acetate is CCCCC(CC)CN(CCCCCCOC(C)=O)c1ccccc1C1C(=O)NC(C(C#N)C#N)C1(C#N)CCCCCCn1c2ccccc2c2ccccc21.

What is the InChIKey of 6-[2-[4-(6-carbazol-9-ylhexyl)-4-cyano-5-(dicyanomethyl)-2-oxopyrrolidin-3-yl]-N-(2-ethylhexyl)anilino]hexyl acetate?

The InChIKey is UMNLWKYHZBAXQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H60N6O3/c1-4-6-21-37(5-2)34-53(29-18-9-10-20-31-57-36(3)55)42-25-14-13-24-41(42)45-47(56)52-46(38(32-49)33-50)48(45,35-51)28-17-7-8-19-30-54-43-26-15-11-22-39(43)40-23-12-16-27-44(40)54/h11-16,22-27,37-38,45-46H,4-10,17-21,28-31,34H2,1-3H3,(H,52,56).

What are the key properties of 6-[2-[4-(6-carbazol-9-ylhexyl)-4-cyano-5-(dicyanomethyl)-2-oxopyrrolidin-3-yl]-N-(2-ethylhexyl)anilino]hexyl acetate?

6-[2-[4-(6-carbazol-9-ylhexyl)-4-cyano-5-(dicyanomethyl)-2-oxopyrrolidin-3-yl]-N-(2-ethylhexyl)anilino]hexyl acetate has a molecular weight of 769.05 g/mol, XLogP of 10.35, 23 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[4-(6-carbazol-9-ylhexyl)-4-cyano-5-(dicyanomethyl)-2-oxopyrrolidin-3-yl]-N-(2-ethylhexyl)anilino]hexyl acetate is sourced from PubChem (CID 87248167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).