2,4-ditert-butyl-6-[[(2S)-1-hydroxy-1,1,3-triphenylpropan-2-yl]iminomethyl]phenol

C36H41NO2 — CID 135455012

About 2,4-ditert-butyl-6-[[(2S)-1-hydroxy-1,1,3-triphenylpropan-2-yl]iminomethyl]phenol

2,4-ditert-butyl-6-[[(2S)-1-hydroxy-1,1,3-triphenylpropan-2-yl]iminomethyl]phenol (PubChem CID 135455012) has the molecular formula C36H41NO2 and a molecular weight of 519.73 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[[(2S)-1-hydroxy-1,1,3-triphenylpropan-2-yl]iminomethyl]phenol.

Molecular Properties

• Compound Name: 2,4-ditert-butyl-6-[[(2S)-1-hydroxy-1,1,3-triphenylpropan-2-yl]iminomethyl]phenol
• PubChem CID: 135455012
• Molecular Formula: C36H41NO2
• Molecular Weight: 519.73 g/mol
• Exact Mass: 519.31
• IUPAC Name: 2,4-ditert-butyl-6-[[(2S)-1-hydroxy-1,1,3-triphenylpropan-2-yl]iminomethyl]phenol
• SMILES: CC(C)(C)c1cc(/C=N/[C@@H](Cc2ccccc2)C(O)(c2ccccc2)c2ccccc2)c(O)c(C(C)(C)C)c1
• InChI: InChI=1S/C36H41NO2/c1-34(2,3)30-23-27(33(38)31(24-30)35(4,5)6)25-37-32(22-26-16-10-7-11-17-26)36(39,28-18-12-8-13-19-28)29-20-14-9-15-21-29/h7-21,23-25,32,38-39H,22H2,1-6H3/b37-25+/t32-/m0/s1
• InChIKey: XNAGIYUBJYIIHP-LRQHUXSISA-N
• XLogP: 7.95
• TPSA: 52.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.73
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[[(2S)-1-hydroxy-1,1,3-triphenylpropan-2-yl]iminomethyl]phenol?

The IUPAC name of 2,4-ditert-butyl-6-[[(2S)-1-hydroxy-1,1,3-triphenylpropan-2-yl]iminomethyl]phenol (CID 135455012) is 2,4-ditert-butyl-6-[[(2S)-1-hydroxy-1,1,3-triphenylpropan-2-yl]iminomethyl]phenol.

What is the SMILES notation for 2,4-ditert-butyl-6-[[(2S)-1-hydroxy-1,1,3-triphenylpropan-2-yl]iminomethyl]phenol?

The canonical SMILES for 2,4-ditert-butyl-6-[[(2S)-1-hydroxy-1,1,3-triphenylpropan-2-yl]iminomethyl]phenol is CC(C)(C)c1cc(/C=N/[C@@H](Cc2ccccc2)C(O)(c2ccccc2)c2ccccc2)c(O)c(C(C)(C)C)c1.

What is the InChIKey of 2,4-ditert-butyl-6-[[(2S)-1-hydroxy-1,1,3-triphenylpropan-2-yl]iminomethyl]phenol?

The InChIKey is XNAGIYUBJYIIHP-LRQHUXSISA-N. The full InChI is InChI=1S/C36H41NO2/c1-34(2,3)30-23-27(33(38)31(24-30)35(4,5)6)25-37-32(22-26-16-10-7-11-17-26)36(39,28-18-12-8-13-19-28)29-20-14-9-15-21-29/h7-21,23-25,32,38-39H,22H2,1-6H3/b37-25+/t32-/m0/s1.

What are the key properties of 2,4-ditert-butyl-6-[[(2S)-1-hydroxy-1,1,3-triphenylpropan-2-yl]iminomethyl]phenol?

2,4-ditert-butyl-6-[[(2S)-1-hydroxy-1,1,3-triphenylpropan-2-yl]iminomethyl]phenol has a molecular weight of 519.73 g/mol, XLogP of 7.95, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-ditert-butyl-6-[[(2S)-1-hydroxy-1,1,3-triphenylpropan-2-yl]iminomethyl]phenol is sourced from PubChem (CID 135455012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).