2,4-ditert-butyl-6-[[N-(4-methylpentan-2-yl)-4-[[4-(2,4,4-trimethylpentyl)phenyl]methyl]anilino]methyl]phenol

C42H63NO — CID 58031338

About 2,4-ditert-butyl-6-[[N-(4-methylpentan-2-yl)-4-[[4-(2,4,4-trimethylpentyl)phenyl]methyl]anilino]methyl]phenol

2,4-ditert-butyl-6-[[N-(4-methylpentan-2-yl)-4-[[4-(2,4,4-trimethylpentyl)phenyl]methyl]anilino]methyl]phenol (PubChem CID 58031338) has the molecular formula C42H63NO and a molecular weight of 597.97 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[[N-(4-methylpentan-2-yl)-4-[[4-(2,4,4-trimethylpentyl)phenyl]methyl]anilino]methyl]phenol.

Molecular Properties

• Compound Name: 2,4-ditert-butyl-6-[[N-(4-methylpentan-2-yl)-4-[[4-(2,4,4-trimethylpentyl)phenyl]methyl]anilino]methyl]phenol
• PubChem CID: 58031338
• Molecular Formula: C42H63NO
• Molecular Weight: 597.97 g/mol
• Exact Mass: 597.49
• IUPAC Name: 2,4-ditert-butyl-6-[[N-(4-methylpentan-2-yl)-4-[[4-(2,4,4-trimethylpentyl)phenyl]methyl]anilino]methyl]phenol
• SMILES: CC(C)CC(C)N(Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1O)c1ccc(Cc2ccc(CC(C)CC(C)(C)C)cc2)cc1
• InChI: InChI=1S/C42H63NO/c1-29(2)22-31(4)43(28-35-25-36(41(8,9)10)26-38(39(35)44)42(11,12)13)37-20-18-34(19-21-37)24-33-16-14-32(15-17-33)23-30(3)27-40(5,6)7/h14-21,25-26,29-31,44H,22-24,27-28H2,1-13H3
• InChIKey: ZFDHSVYEBCDNMY-UHFFFAOYSA-N
• XLogP: 11.63
• TPSA: 23.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.97
LogP ≤ 5	11.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[[N-(4-methylpentan-2-yl)-4-[[4-(2,4,4-trimethylpentyl)phenyl]methyl]anilino]methyl]phenol?

The IUPAC name of 2,4-ditert-butyl-6-[[N-(4-methylpentan-2-yl)-4-[[4-(2,4,4-trimethylpentyl)phenyl]methyl]anilino]methyl]phenol (CID 58031338) is 2,4-ditert-butyl-6-[[N-(4-methylpentan-2-yl)-4-[[4-(2,4,4-trimethylpentyl)phenyl]methyl]anilino]methyl]phenol.

What is the SMILES notation for 2,4-ditert-butyl-6-[[N-(4-methylpentan-2-yl)-4-[[4-(2,4,4-trimethylpentyl)phenyl]methyl]anilino]methyl]phenol?

The canonical SMILES for 2,4-ditert-butyl-6-[[N-(4-methylpentan-2-yl)-4-[[4-(2,4,4-trimethylpentyl)phenyl]methyl]anilino]methyl]phenol is CC(C)CC(C)N(Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1O)c1ccc(Cc2ccc(CC(C)CC(C)(C)C)cc2)cc1.

What is the InChIKey of 2,4-ditert-butyl-6-[[N-(4-methylpentan-2-yl)-4-[[4-(2,4,4-trimethylpentyl)phenyl]methyl]anilino]methyl]phenol?

The InChIKey is ZFDHSVYEBCDNMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H63NO/c1-29(2)22-31(4)43(28-35-25-36(41(8,9)10)26-38(39(35)44)42(11,12)13)37-20-18-34(19-21-37)24-33-16-14-32(15-17-33)23-30(3)27-40(5,6)7/h14-21,25-26,29-31,44H,22-24,27-28H2,1-13H3.

What are the key properties of 2,4-ditert-butyl-6-[[N-(4-methylpentan-2-yl)-4-[[4-(2,4,4-trimethylpentyl)phenyl]methyl]anilino]methyl]phenol?

2,4-ditert-butyl-6-[[N-(4-methylpentan-2-yl)-4-[[4-(2,4,4-trimethylpentyl)phenyl]methyl]anilino]methyl]phenol has a molecular weight of 597.97 g/mol, XLogP of 11.63, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-ditert-butyl-6-[[N-(4-methylpentan-2-yl)-4-[[4-(2,4,4-trimethylpentyl)phenyl]methyl]anilino]methyl]phenol is sourced from PubChem (CID 58031338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).