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

C31H50NOP — CID 88969322

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

2,4-ditert-butyl-6-[2-[2-methyl-6-[(propan-2-ylamino)methyl]phenyl]phosphanylhexan-2-yl]phenol (PubChem CID 88969322) has the molecular formula C31H50NOP and a molecular weight of 483.72 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[2-[2-methyl-6-[(propan-2-ylamino)methyl]phenyl]phosphanylhexan-2-yl]phenol.

Molecular Properties

• Compound Name: 2,4-ditert-butyl-6-[2-[2-methyl-6-[(propan-2-ylamino)methyl]phenyl]phosphanylhexan-2-yl]phenol
• PubChem CID: 88969322
• Molecular Formula: C31H50NOP
• Molecular Weight: 483.72 g/mol
• Exact Mass: 483.36
• IUPAC Name: 2,4-ditert-butyl-6-[2-[2-methyl-6-[(propan-2-ylamino)methyl]phenyl]phosphanylhexan-2-yl]phenol
• SMILES: CCCCC(C)(Pc1c(C)cccc1CNC(C)C)c1cc(C(C)(C)C)cc(C(C)(C)C)c1O
• InChI: InChI=1S/C31H50NOP/c1-12-13-17-31(11,34-28-22(4)15-14-16-23(28)20-32-21(2)3)26-19-24(29(5,6)7)18-25(27(26)33)30(8,9)10/h14-16,18-19,21,32-34H,12-13,17,20H2,1-11H3
• InChIKey: ZWLCOHRDXRDDJS-UHFFFAOYSA-N
• XLogP: 8.20
• TPSA: 32.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.72
LogP ≤ 5	8.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2,4-ditert-butyl-6-[2-[2-methyl-6-[(propan-2-ylamino)methyl]phenyl]phosphanylhexan-2-yl]phenol (CID 88969322) is 2,4-ditert-butyl-6-[2-[2-methyl-6-[(propan-2-ylamino)methyl]phenyl]phosphanylhexan-2-yl]phenol.

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

The canonical SMILES for 2,4-ditert-butyl-6-[2-[2-methyl-6-[(propan-2-ylamino)methyl]phenyl]phosphanylhexan-2-yl]phenol is CCCCC(C)(Pc1c(C)cccc1CNC(C)C)c1cc(C(C)(C)C)cc(C(C)(C)C)c1O.

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

The InChIKey is ZWLCOHRDXRDDJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H50NOP/c1-12-13-17-31(11,34-28-22(4)15-14-16-23(28)20-32-21(2)3)26-19-24(29(5,6)7)18-25(27(26)33)30(8,9)10/h14-16,18-19,21,32-34H,12-13,17,20H2,1-11H3.

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

2,4-ditert-butyl-6-[2-[2-methyl-6-[(propan-2-ylamino)methyl]phenyl]phosphanylhexan-2-yl]phenol has a molecular weight of 483.72 g/mol, XLogP of 8.20, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-ditert-butyl-6-[2-[2-methyl-6-[(propan-2-ylamino)methyl]phenyl]phosphanylhexan-2-yl]phenol is sourced from PubChem (CID 88969322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).