2-tert-butyl-6-[[N-(4-methylpentan-2-yl)-4-[4-(2,4,4-trimethylpentyl)anilino]anilino]methyl]-4-prop-1-en-2-ylphenol

C40H58N2O — CID 89345184

About 2-tert-butyl-6-[[N-(4-methylpentan-2-yl)-4-[4-(2,4,4-trimethylpentyl)anilino]anilino]methyl]-4-prop-1-en-2-ylphenol

2-tert-butyl-6-[[N-(4-methylpentan-2-yl)-4-[4-(2,4,4-trimethylpentyl)anilino]anilino]methyl]-4-prop-1-en-2-ylphenol (PubChem CID 89345184) has the molecular formula C40H58N2O and a molecular weight of 582.92 g/mol. Its IUPAC name is 2-tert-butyl-6-[[N-(4-methylpentan-2-yl)-4-[4-(2,4,4-trimethylpentyl)anilino]anilino]methyl]-4-prop-1-en-2-ylphenol.

Molecular Properties

• Compound Name: 2-tert-butyl-6-[[N-(4-methylpentan-2-yl)-4-[4-(2,4,4-trimethylpentyl)anilino]anilino]methyl]-4-prop-1-en-2-ylphenol
• PubChem CID: 89345184
• Molecular Formula: C40H58N2O
• Molecular Weight: 582.92 g/mol
• Exact Mass: 582.45
• IUPAC Name: 2-tert-butyl-6-[[N-(4-methylpentan-2-yl)-4-[4-(2,4,4-trimethylpentyl)anilino]anilino]methyl]-4-prop-1-en-2-ylphenol
• SMILES: C=C(C)c1cc(CN(c2ccc(Nc3ccc(CC(C)CC(C)(C)C)cc3)cc2)C(C)CC(C)C)c(O)c(C(C)(C)C)c1
• InChI: InChI=1S/C40H58N2O/c1-27(2)21-30(6)42(26-33-23-32(28(3)4)24-37(38(33)43)40(10,11)12)36-19-17-35(18-20-36)41-34-15-13-31(14-16-34)22-29(5)25-39(7,8)9/h13-20,23-24,27,29-30,41,43H,3,21-22,25-26H2,1-2,4-12H3
• InChIKey: FYVXBVKISCCCNN-UHFFFAOYSA-N
• XLogP: 11.52
• TPSA: 35.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.92
LogP ≤ 5	11.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-[[N-(4-methylpentan-2-yl)-4-[4-(2,4,4-trimethylpentyl)anilino]anilino]methyl]-4-prop-1-en-2-ylphenol?

The IUPAC name of 2-tert-butyl-6-[[N-(4-methylpentan-2-yl)-4-[4-(2,4,4-trimethylpentyl)anilino]anilino]methyl]-4-prop-1-en-2-ylphenol (CID 89345184) is 2-tert-butyl-6-[[N-(4-methylpentan-2-yl)-4-[4-(2,4,4-trimethylpentyl)anilino]anilino]methyl]-4-prop-1-en-2-ylphenol.

What is the SMILES notation for 2-tert-butyl-6-[[N-(4-methylpentan-2-yl)-4-[4-(2,4,4-trimethylpentyl)anilino]anilino]methyl]-4-prop-1-en-2-ylphenol?

The canonical SMILES for 2-tert-butyl-6-[[N-(4-methylpentan-2-yl)-4-[4-(2,4,4-trimethylpentyl)anilino]anilino]methyl]-4-prop-1-en-2-ylphenol is C=C(C)c1cc(CN(c2ccc(Nc3ccc(CC(C)CC(C)(C)C)cc3)cc2)C(C)CC(C)C)c(O)c(C(C)(C)C)c1.

What is the InChIKey of 2-tert-butyl-6-[[N-(4-methylpentan-2-yl)-4-[4-(2,4,4-trimethylpentyl)anilino]anilino]methyl]-4-prop-1-en-2-ylphenol?

The InChIKey is FYVXBVKISCCCNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H58N2O/c1-27(2)21-30(6)42(26-33-23-32(28(3)4)24-37(38(33)43)40(10,11)12)36-19-17-35(18-20-36)41-34-15-13-31(14-16-34)22-29(5)25-39(7,8)9/h13-20,23-24,27,29-30,41,43H,3,21-22,25-26H2,1-2,4-12H3.

What are the key properties of 2-tert-butyl-6-[[N-(4-methylpentan-2-yl)-4-[4-(2,4,4-trimethylpentyl)anilino]anilino]methyl]-4-prop-1-en-2-ylphenol?

2-tert-butyl-6-[[N-(4-methylpentan-2-yl)-4-[4-(2,4,4-trimethylpentyl)anilino]anilino]methyl]-4-prop-1-en-2-ylphenol has a molecular weight of 582.92 g/mol, XLogP of 11.52, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-6-[[N-(4-methylpentan-2-yl)-4-[4-(2,4,4-trimethylpentyl)anilino]anilino]methyl]-4-prop-1-en-2-ylphenol is sourced from PubChem (CID 89345184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).