4-[2,2-bis(diethoxyphosphoryl)ethyl]-2,6-ditert-butylpyridine

C23H43NO6P2 — CID 171343017

IUPAC4-[2,2-bis(diethoxyphosphoryl)ethyl]-2,6-ditert-butylpyridine
SMILESCCOP(=O)(OCC)C(Cc1cc(C(C)(C)C)nc(C(C)(C)C)c1)P(=O)(OCC)OCC
InChIInChI=1S/C23H43NO6P2/c1-11-27-31(25,28-12-2)21(32(26,29-13-3)30-14-4)17-18-15-19(22(5,6)7)24-20(16-18)23(8,9)10/h15-16,21H,11-14,17H2,1-10H3
InChIKeyAQZPSZIQWYIWSO-UHFFFAOYSA-N
MW491.55 g/mol
LogP7.08
Rot. Bonds12

About 4-[2,2-bis(diethoxyphosphoryl)ethyl]-2,6-ditert-butylpyridine

4-[2,2-bis(diethoxyphosphoryl)ethyl]-2,6-ditert-butylpyridine (PubChem CID 171343017) has the molecular formula C23H43NO6P2 and a molecular weight of 491.55 g/mol. Its IUPAC name is 4-[2,2-bis(diethoxyphosphoryl)ethyl]-2,6-ditert-butylpyridine.

Molecular Properties

Compound Name4-[2,2-bis(diethoxyphosphoryl)ethyl]-2,6-ditert-butylpyridine
PubChem CID171343017
Molecular FormulaC23H43NO6P2
Molecular Weight491.55 g/mol
Exact Mass491.26
IUPAC Name4-[2,2-bis(diethoxyphosphoryl)ethyl]-2,6-ditert-butylpyridine
SMILESCCOP(=O)(OCC)C(Cc1cc(C(C)(C)C)nc(C(C)(C)C)c1)P(=O)(OCC)OCC
InChIInChI=1S/C23H43NO6P2/c1-11-27-31(25,28-12-2)21(32(26,29-13-3)30-14-4)17-18-15-19(22(5,6)7)24-20(16-18)23(8,9)10/h15-16,21H,11-14,17H2,1-10H3
InChIKeyAQZPSZIQWYIWSO-UHFFFAOYSA-N
XLogP7.08
TPSA83.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.55
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2,2-bis(diethoxyphosphoryl)ethyl]-2,6-ditert-butylpyridine?
The IUPAC name of 4-[2,2-bis(diethoxyphosphoryl)ethyl]-2,6-ditert-butylpyridine (CID 171343017) is 4-[2,2-bis(diethoxyphosphoryl)ethyl]-2,6-ditert-butylpyridine.
What is the SMILES notation for 4-[2,2-bis(diethoxyphosphoryl)ethyl]-2,6-ditert-butylpyridine?
The canonical SMILES for 4-[2,2-bis(diethoxyphosphoryl)ethyl]-2,6-ditert-butylpyridine is CCOP(=O)(OCC)C(Cc1cc(C(C)(C)C)nc(C(C)(C)C)c1)P(=O)(OCC)OCC.
What is the InChIKey of 4-[2,2-bis(diethoxyphosphoryl)ethyl]-2,6-ditert-butylpyridine?
The InChIKey is AQZPSZIQWYIWSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H43NO6P2/c1-11-27-31(25,28-12-2)21(32(26,29-13-3)30-14-4)17-18-15-19(22(5,6)7)24-20(16-18)23(8,9)10/h15-16,21H,11-14,17H2,1-10H3.
What are the key properties of 4-[2,2-bis(diethoxyphosphoryl)ethyl]-2,6-ditert-butylpyridine?
4-[2,2-bis(diethoxyphosphoryl)ethyl]-2,6-ditert-butylpyridine has a molecular weight of 491.55 g/mol, XLogP of 7.08, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,2-bis(diethoxyphosphoryl)ethyl]-2,6-ditert-butylpyridine is sourced from PubChem (CID 171343017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).