2-[bis(1-adamantyl)phosphanyl]-6-tert-butylphenol

C₃₀H₄₃OP — CID 153426226

About 2-[bis(1-adamantyl)phosphanyl]-6-tert-butylphenol

2-[bis(1-adamantyl)phosphanyl]-6-tert-butylphenol (PubChem CID 153426226) has the molecular formula C₃₀H₄₃OP and a molecular weight of 450.65 g/mol. Its IUPAC name is 2-[bis(1-adamantyl)phosphanyl]-6-tert-butylphenol.

Molecular Properties

• Compound Name: 2-[bis(1-adamantyl)phosphanyl]-6-tert-butylphenol
• PubChem CID: 153426226
• Molecular Formula: C₃₀H₄₃OP
• Molecular Weight: 450.65 g/mol
• Exact Mass: 450.31
• IUPAC Name: 2-[bis(1-adamantyl)phosphanyl]-6-tert-butylphenol
• SMILES: CC(C)(C)c1cccc(P(C23CC4CC(CC(C4)C2)C3)C23CC4CC(CC(C4)C2)C3)c1O
• InChI: InChI=1S/C30H43OP/c1-28(2,3)25-5-4-6-26(27(25)31)32(29-13-19-7-20(14-29)9-21(8-19)15-29)30-16-22-10-23(17-30)12-24(11-22)18-30/h4-6,19-24,31H,7-18H2,1-3H3
• InChIKey: BDGCAUSQOGTYIC-UHFFFAOYSA-N
• XLogP: 7.73
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.65
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[bis(1-adamantyl)phosphanyl]-6-tert-butylphenol?

The IUPAC name of 2-[bis(1-adamantyl)phosphanyl]-6-tert-butylphenol (CID 153426226) is 2-[bis(1-adamantyl)phosphanyl]-6-tert-butylphenol.

What is the SMILES notation for 2-[bis(1-adamantyl)phosphanyl]-6-tert-butylphenol?

The canonical SMILES for 2-[bis(1-adamantyl)phosphanyl]-6-tert-butylphenol is CC(C)(C)c1cccc(P(C23CC4CC(CC(C4)C2)C3)C23CC4CC(CC(C4)C2)C3)c1O.

What is the InChIKey of 2-[bis(1-adamantyl)phosphanyl]-6-tert-butylphenol?

The InChIKey is BDGCAUSQOGTYIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43OP/c1-28(2,3)25-5-4-6-26(27(25)31)32(29-13-19-7-20(14-29)9-21(8-19)15-29)30-16-22-10-23(17-30)12-24(11-22)18-30/h4-6,19-24,31H,7-18H2,1-3H3.

What are the key properties of 2-[bis(1-adamantyl)phosphanyl]-6-tert-butylphenol?

2-[bis(1-adamantyl)phosphanyl]-6-tert-butylphenol has a molecular weight of 450.65 g/mol, XLogP of 7.73, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[bis(1-adamantyl)phosphanyl]-6-tert-butylphenol is sourced from PubChem (CID 153426226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 153426226 — identifiers, structure, computed properties (public domain)

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