[2-(2,6-ditert-butyl-4-pyridinyl)-1-di(propan-2-yloxy)phosphorylethyl]-propan-2-yloxyphosphinic acid

C24H45NO6P2 — CID 162666709

IUPAC[2-(2,6-ditert-butyl-4-pyridinyl)-1-di(propan-2-yloxy)phosphorylethyl]-propan-2-yloxyphosphinic acid
SMILESCC(C)OP(=O)(O)C(Cc1cc(C(C)(C)C)nc(C(C)(C)C)c1)P(=O)(OC(C)C)OC(C)C
InChIInChI=1S/C24H45NO6P2/c1-16(2)29-32(26,27)22(33(28,30-17(3)4)31-18(5)6)15-19-13-20(23(7,8)9)25-21(14-19)24(10,11)12/h13-14,16-18,22H,15H2,1-12H3,(H,26,27)
InChIKeyAOBWVRWYSCMGOB-UHFFFAOYSA-N
MW505.57 g/mol
LogP7.20
Rot. Bonds10

About [2-(2,6-ditert-butyl-4-pyridinyl)-1-di(propan-2-yloxy)phosphorylethyl]-propan-2-yloxyphosphinic acid

[2-(2,6-ditert-butyl-4-pyridinyl)-1-di(propan-2-yloxy)phosphorylethyl]-propan-2-yloxyphosphinic acid (PubChem CID 162666709) has the molecular formula C24H45NO6P2 and a molecular weight of 505.57 g/mol. Its IUPAC name is [2-(2,6-ditert-butyl-4-pyridinyl)-1-di(propan-2-yloxy)phosphorylethyl]-propan-2-yloxyphosphinic acid.

Molecular Properties

Compound Name[2-(2,6-ditert-butyl-4-pyridinyl)-1-di(propan-2-yloxy)phosphorylethyl]-propan-2-yloxyphosphinic acid
PubChem CID162666709
Molecular FormulaC24H45NO6P2
Molecular Weight505.57 g/mol
Exact Mass505.27
IUPAC Name[2-(2,6-ditert-butyl-4-pyridinyl)-1-di(propan-2-yloxy)phosphorylethyl]-propan-2-yloxyphosphinic acid
SMILESCC(C)OP(=O)(O)C(Cc1cc(C(C)(C)C)nc(C(C)(C)C)c1)P(=O)(OC(C)C)OC(C)C
InChIInChI=1S/C24H45NO6P2/c1-16(2)29-32(26,27)22(33(28,30-17(3)4)31-18(5)6)15-19-13-20(23(7,8)9)25-21(14-19)24(10,11)12/h13-14,16-18,22H,15H2,1-12H3,(H,26,27)
InChIKeyAOBWVRWYSCMGOB-UHFFFAOYSA-N
XLogP7.20
TPSA94.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.57
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,6-Ditert-butyl-4-[2-[but-3-ynoxy(propan-2-yloxy)phosphoryl]-2-di(propan-2-yloxy)phosphorylethyl]pyridine
CID 162652307
4-[2,2-Bis[di(propan-2-yloxy)phosphoryl]ethyl]-2,6-ditert-butylpyridine
CID 162655966
2,6-Ditert-butyl-4-[2-[2-(3-but-3-ynyldiazirin-3-yl)ethoxy-propan-2-yloxyphosphoryl]-2-di(propan-2-yloxy)phosphorylethyl]pyridine
CID 162659195
2,6-Ditert-butyl-4-[2-di(propan-2-yloxy)phosphoryl-2-[propan-2-yloxy(prop-2-ynoxy)phosphoryl]ethyl]pyridine
CID 162676227
4-[2,2-Bis[di(propan-2-yloxy)phosphoryl]ethyl]-2-tert-butyl-6-(2-methylpentan-2-yl)pyridine
CID 171342364
2-[4-[2,2-Bis[di(propan-2-yloxy)phosphoryl]ethyl]-6-tert-butyl-2-pyridinyl]-2-methylpropan-1-ol
CID 171342396
4-[2,2-Bis(diethoxyphosphoryl)ethyl]-2,6-ditert-butylpyridine
CID 171343017
4-[2,2-Bis[di(propan-2-yloxy)phosphoryl]ethyl]-2,6-bis(2-methylbutan-2-yl)pyridine
CID 171343705
2-[2,2-Bis[di(propan-2-yloxy)phosphoryl]ethyl]-4,6-ditert-butylpyridine
CID 171345163
4-[2,2-Bis[di(propan-2-yloxy)phosphoryl]ethyl]-2-tert-butyl-6-[1-fluoro-2-(fluoromethyl)butan-2-yl]pyridine
CID 171345791
4-[2,2-Bis[di(propan-2-yloxy)phosphoryl]ethyl]-2-tert-butyl-6-[1-(methoxymethoxy)-2-methylpropan-2-yl]pyridine
CID 171346860
4-[2,2-Bis[di(propan-2-yloxy)phosphoryl]ethyl]-2,6-bis(1-fluoro-2-methylpropan-2-yl)pyridine
CID 171348231

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-ditert-butyl-4-pyridinyl)-1-di(propan-2-yloxy)phosphorylethyl]-propan-2-yloxyphosphinic acid?
The IUPAC name of [2-(2,6-ditert-butyl-4-pyridinyl)-1-di(propan-2-yloxy)phosphorylethyl]-propan-2-yloxyphosphinic acid (CID 162666709) is [2-(2,6-ditert-butyl-4-pyridinyl)-1-di(propan-2-yloxy)phosphorylethyl]-propan-2-yloxyphosphinic acid.
What is the SMILES notation for [2-(2,6-ditert-butyl-4-pyridinyl)-1-di(propan-2-yloxy)phosphorylethyl]-propan-2-yloxyphosphinic acid?
The canonical SMILES for [2-(2,6-ditert-butyl-4-pyridinyl)-1-di(propan-2-yloxy)phosphorylethyl]-propan-2-yloxyphosphinic acid is CC(C)OP(=O)(O)C(Cc1cc(C(C)(C)C)nc(C(C)(C)C)c1)P(=O)(OC(C)C)OC(C)C.
What is the InChIKey of [2-(2,6-ditert-butyl-4-pyridinyl)-1-di(propan-2-yloxy)phosphorylethyl]-propan-2-yloxyphosphinic acid?
The InChIKey is AOBWVRWYSCMGOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H45NO6P2/c1-16(2)29-32(26,27)22(33(28,30-17(3)4)31-18(5)6)15-19-13-20(23(7,8)9)25-21(14-19)24(10,11)12/h13-14,16-18,22H,15H2,1-12H3,(H,26,27).
What are the key properties of [2-(2,6-ditert-butyl-4-pyridinyl)-1-di(propan-2-yloxy)phosphorylethyl]-propan-2-yloxyphosphinic acid?
[2-(2,6-ditert-butyl-4-pyridinyl)-1-di(propan-2-yloxy)phosphorylethyl]-propan-2-yloxyphosphinic acid has a molecular weight of 505.57 g/mol, XLogP of 7.20, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-ditert-butyl-4-pyridinyl)-1-di(propan-2-yloxy)phosphorylethyl]-propan-2-yloxyphosphinic acid is sourced from PubChem (CID 162666709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).