4-[2-[bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]amino]-2-methylpropyl]-2,6-ditert-butylphenol

C48H75NO3 — CID 174550214

About 4-[2-[bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]amino]-2-methylpropyl]-2,6-ditert-butylphenol

4-[2-[bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]amino]-2-methylpropyl]-2,6-ditert-butylphenol (PubChem CID 174550214) has the molecular formula C48H75NO3 and a molecular weight of 714.13 g/mol. Its IUPAC name is 4-[2-[bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]amino]-2-methylpropyl]-2,6-ditert-butylphenol.

Molecular Properties

• Compound Name: 4-[2-[bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]amino]-2-methylpropyl]-2,6-ditert-butylphenol
• PubChem CID: 174550214
• Molecular Formula: C48H75NO3
• Molecular Weight: 714.13 g/mol
• Exact Mass: 713.57
• IUPAC Name: 4-[2-[bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]amino]-2-methylpropyl]-2,6-ditert-butylphenol
• SMILES: CC(C)(C)c1cc(CN(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C(C)(C)Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O
• InChI: InChI=1S/C48H75NO3/c1-42(2,3)33-21-30(22-34(39(33)50)43(4,5)6)27-48(19,20)49(28-31-23-35(44(7,8)9)40(51)36(24-31)45(10,11)12)29-32-25-37(46(13,14)15)41(52)38(26-32)47(16,17)18/h21-26,50-52H,27-29H2,1-20H3
• InChIKey: KQIAHIFJUWMRJY-UHFFFAOYSA-N
• XLogP: 12.61
• TPSA: 63.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.13
LogP ≤ 5	12.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[2-[bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]amino]-2-methylpropyl]-2,6-ditert-butylphenol?

The IUPAC name of 4-[2-[bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]amino]-2-methylpropyl]-2,6-ditert-butylphenol (CID 174550214) is 4-[2-[bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]amino]-2-methylpropyl]-2,6-ditert-butylphenol.

What is the SMILES notation for 4-[2-[bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]amino]-2-methylpropyl]-2,6-ditert-butylphenol?

The canonical SMILES for 4-[2-[bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]amino]-2-methylpropyl]-2,6-ditert-butylphenol is CC(C)(C)c1cc(CN(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C(C)(C)Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O.

What is the InChIKey of 4-[2-[bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]amino]-2-methylpropyl]-2,6-ditert-butylphenol?

The InChIKey is KQIAHIFJUWMRJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H75NO3/c1-42(2,3)33-21-30(22-34(39(33)50)43(4,5)6)27-48(19,20)49(28-31-23-35(44(7,8)9)40(51)36(24-31)45(10,11)12)29-32-25-37(46(13,14)15)41(52)38(26-32)47(16,17)18/h21-26,50-52H,27-29H2,1-20H3.

What are the key properties of 4-[2-[bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]amino]-2-methylpropyl]-2,6-ditert-butylphenol?

4-[2-[bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]amino]-2-methylpropyl]-2,6-ditert-butylphenol has a molecular weight of 714.13 g/mol, XLogP of 12.61, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]amino]-2-methylpropyl]-2,6-ditert-butylphenol is sourced from PubChem (CID 174550214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).