2,6-ditert-butyl-4-[[4-methylpentan-2-yl-[2-[4-[2-[4-(2,4,4-trimethylpentyl)phenyl]propan-2-ylamino]phenyl]propan-2-yl]amino]methyl]phenol

C47H74N2O — CID 143284912

About 2,6-ditert-butyl-4-[[4-methylpentan-2-yl-[2-[4-[2-[4-(2,4,4-trimethylpentyl)phenyl]propan-2-ylamino]phenyl]propan-2-yl]amino]methyl]phenol

2,6-ditert-butyl-4-[[4-methylpentan-2-yl-[2-[4-[2-[4-(2,4,4-trimethylpentyl)phenyl]propan-2-ylamino]phenyl]propan-2-yl]amino]methyl]phenol (PubChem CID 143284912) has the molecular formula C47H74N2O and a molecular weight of 683.12 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[[4-methylpentan-2-yl-[2-[4-[2-[4-(2,4,4-trimethylpentyl)phenyl]propan-2-ylamino]phenyl]propan-2-yl]amino]methyl]phenol.

Molecular Properties

• Compound Name: 2,6-ditert-butyl-4-[[4-methylpentan-2-yl-[2-[4-[2-[4-(2,4,4-trimethylpentyl)phenyl]propan-2-ylamino]phenyl]propan-2-yl]amino]methyl]phenol
• PubChem CID: 143284912
• Molecular Formula: C47H74N2O
• Molecular Weight: 683.12 g/mol
• Exact Mass: 682.58
• IUPAC Name: 2,6-ditert-butyl-4-[[4-methylpentan-2-yl-[2-[4-[2-[4-(2,4,4-trimethylpentyl)phenyl]propan-2-ylamino]phenyl]propan-2-yl]amino]methyl]phenol
• SMILES: CC(C)CC(C)N(Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(C)(C)c1ccc(NC(C)(C)c2ccc(CC(C)CC(C)(C)C)cc2)cc1
• InChI: InChI=1S/C47H74N2O/c1-32(2)26-34(4)49(31-36-28-40(44(8,9)10)42(50)41(29-36)45(11,12)13)47(16,17)38-22-24-39(25-23-38)48-46(14,15)37-20-18-35(19-21-37)27-33(3)30-43(5,6)7/h18-25,28-29,32-34,48,50H,26-27,30-31H2,1-17H3
• InChIKey: NWCKQPVCVFHBDI-UHFFFAOYSA-N
• XLogP: 13.12
• TPSA: 35.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.12
LogP ≤ 5	13.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 2,6-ditert-butyl-4-[[4-methylpentan-2-yl-[2-[4-[2-[4-(2,4,4-trimethylpentyl)phenyl]propan-2-ylamino]phenyl]propan-2-yl]amino]methyl]phenol (CID 143284912) is 2,6-ditert-butyl-4-[[4-methylpentan-2-yl-[2-[4-[2-[4-(2,4,4-trimethylpentyl)phenyl]propan-2-ylamino]phenyl]propan-2-yl]amino]methyl]phenol.

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

The canonical SMILES for 2,6-ditert-butyl-4-[[4-methylpentan-2-yl-[2-[4-[2-[4-(2,4,4-trimethylpentyl)phenyl]propan-2-ylamino]phenyl]propan-2-yl]amino]methyl]phenol is CC(C)CC(C)N(Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(C)(C)c1ccc(NC(C)(C)c2ccc(CC(C)CC(C)(C)C)cc2)cc1.

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

The InChIKey is NWCKQPVCVFHBDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H74N2O/c1-32(2)26-34(4)49(31-36-28-40(44(8,9)10)42(50)41(29-36)45(11,12)13)47(16,17)38-22-24-39(25-23-38)48-46(14,15)37-20-18-35(19-21-37)27-33(3)30-43(5,6)7/h18-25,28-29,32-34,48,50H,26-27,30-31H2,1-17H3.

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

2,6-ditert-butyl-4-[[4-methylpentan-2-yl-[2-[4-[2-[4-(2,4,4-trimethylpentyl)phenyl]propan-2-ylamino]phenyl]propan-2-yl]amino]methyl]phenol has a molecular weight of 683.12 g/mol, XLogP of 13.12, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-ditert-butyl-4-[[4-methylpentan-2-yl-[2-[4-[2-[4-(2,4,4-trimethylpentyl)phenyl]propan-2-ylamino]phenyl]propan-2-yl]amino]methyl]phenol is sourced from PubChem (CID 143284912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).