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

C51H67N3O — CID 58031342

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

2-tert-butyl-6-methyl-4-[[N-(4-methylpentan-2-yl)-4-[[4-[4-[4-(2,4,4-trimethylpentyl)anilino]anilino]phenyl]methyl]anilino]methyl]phenol (PubChem CID 58031342) has the molecular formula C51H67N3O and a molecular weight of 738.12 g/mol. Its IUPAC name is 2-tert-butyl-6-methyl-4-[[N-(4-methylpentan-2-yl)-4-[[4-[4-[4-(2,4,4-trimethylpentyl)anilino]anilino]phenyl]methyl]anilino]methyl]phenol.

Molecular Properties

• Compound Name: 2-tert-butyl-6-methyl-4-[[N-(4-methylpentan-2-yl)-4-[[4-[4-[4-(2,4,4-trimethylpentyl)anilino]anilino]phenyl]methyl]anilino]methyl]phenol
• PubChem CID: 58031342
• Molecular Formula: C51H67N3O
• Molecular Weight: 738.12 g/mol
• Exact Mass: 737.53
• IUPAC Name: 2-tert-butyl-6-methyl-4-[[N-(4-methylpentan-2-yl)-4-[[4-[4-[4-(2,4,4-trimethylpentyl)anilino]anilino]phenyl]methyl]anilino]methyl]phenol
• SMILES: Cc1cc(CN(c2ccc(Cc3ccc(Nc4ccc(Nc5ccc(CC(C)CC(C)(C)C)cc5)cc4)cc3)cc2)C(C)CC(C)C)cc(C(C)(C)C)c1O
• InChI: InChI=1S/C51H67N3O/c1-35(2)28-38(5)54(34-42-30-37(4)49(55)48(32-42)51(9,10)11)47-26-16-41(17-27-47)31-40-14-20-44(21-15-40)53-46-24-22-45(23-25-46)52-43-18-12-39(13-19-43)29-36(3)33-50(6,7)8/h12-27,30,32,35-36,38,52-53,55H,28-29,31,33-34H2,1-11H3
• InChIKey: UUYWZSXUYKASHL-UHFFFAOYSA-N
• XLogP: 14.13
• TPSA: 47.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.12
LogP ≤ 5	14.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-tert-butyl-6-methyl-4-[[N-(4-methylpentan-2-yl)-4-[[4-[4-[4-(2,4,4-trimethylpentyl)anilino]anilino]phenyl]methyl]anilino]methyl]phenol (CID 58031342) is 2-tert-butyl-6-methyl-4-[[N-(4-methylpentan-2-yl)-4-[[4-[4-[4-(2,4,4-trimethylpentyl)anilino]anilino]phenyl]methyl]anilino]methyl]phenol.

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

The canonical SMILES for 2-tert-butyl-6-methyl-4-[[N-(4-methylpentan-2-yl)-4-[[4-[4-[4-(2,4,4-trimethylpentyl)anilino]anilino]phenyl]methyl]anilino]methyl]phenol is Cc1cc(CN(c2ccc(Cc3ccc(Nc4ccc(Nc5ccc(CC(C)CC(C)(C)C)cc5)cc4)cc3)cc2)C(C)CC(C)C)cc(C(C)(C)C)c1O.

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

The InChIKey is UUYWZSXUYKASHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H67N3O/c1-35(2)28-38(5)54(34-42-30-37(4)49(55)48(32-42)51(9,10)11)47-26-16-41(17-27-47)31-40-14-20-44(21-15-40)53-46-24-22-45(23-25-46)52-43-18-12-39(13-19-43)29-36(3)33-50(6,7)8/h12-27,30,32,35-36,38,52-53,55H,28-29,31,33-34H2,1-11H3.

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

2-tert-butyl-6-methyl-4-[[N-(4-methylpentan-2-yl)-4-[[4-[4-[4-(2,4,4-trimethylpentyl)anilino]anilino]phenyl]methyl]anilino]methyl]phenol has a molecular weight of 738.12 g/mol, XLogP of 14.13, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-6-methyl-4-[[N-(4-methylpentan-2-yl)-4-[[4-[4-[4-(2,4,4-trimethylpentyl)anilino]anilino]phenyl]methyl]anilino]methyl]phenol is sourced from PubChem (CID 58031342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).