4-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethyl]-2,6-ditert-butylpyridine

C27H51NO6P2 — CID 162655966

IUPAC4-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethyl]-2,6-ditert-butylpyridine
SMILESCC(C)OP(=O)(OC(C)C)C(Cc1cc(C(C)(C)C)nc(C(C)(C)C)c1)P(=O)(OC(C)C)OC(C)C
InChIInChI=1S/C27H51NO6P2/c1-18(2)31-35(29,32-19(3)4)25(36(30,33-20(5)6)34-21(7)8)17-22-15-23(26(9,10)11)28-24(16-22)27(12,13)14/h15-16,18-21,25H,17H2,1-14H3
InChIKeyCOEAYZDBKLLPNS-UHFFFAOYSA-N
MW547.65 g/mol
LogP8.63
Rot. Bonds12

About 4-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethyl]-2,6-ditert-butylpyridine

4-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethyl]-2,6-ditert-butylpyridine (PubChem CID 162655966) has the molecular formula C27H51NO6P2 and a molecular weight of 547.65 g/mol. Its IUPAC name is 4-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethyl]-2,6-ditert-butylpyridine.

Molecular Properties

Compound Name4-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethyl]-2,6-ditert-butylpyridine
PubChem CID162655966
Molecular FormulaC27H51NO6P2
Molecular Weight547.65 g/mol
Exact Mass547.32
IUPAC Name4-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethyl]-2,6-ditert-butylpyridine
SMILESCC(C)OP(=O)(OC(C)C)C(Cc1cc(C(C)(C)C)nc(C(C)(C)C)c1)P(=O)(OC(C)C)OC(C)C
InChIInChI=1S/C27H51NO6P2/c1-18(2)31-35(29,32-19(3)4)25(36(30,33-20(5)6)34-21(7)8)17-22-15-23(26(9,10)11)28-24(16-22)27(12,13)14/h15-16,18-21,25H,17H2,1-14H3
InChIKeyCOEAYZDBKLLPNS-UHFFFAOYSA-N
XLogP8.63
TPSA83.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.65
LogP ≤ 58.63
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[di(propan-2-yloxy)phosphoryl]ethyl]-2,6-ditert-butylpyridine?
The IUPAC name of 4-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethyl]-2,6-ditert-butylpyridine (CID 162655966) is 4-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethyl]-2,6-ditert-butylpyridine.
What is the SMILES notation for 4-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethyl]-2,6-ditert-butylpyridine?
The canonical SMILES for 4-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethyl]-2,6-ditert-butylpyridine is CC(C)OP(=O)(OC(C)C)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 4-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethyl]-2,6-ditert-butylpyridine?
The InChIKey is COEAYZDBKLLPNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H51NO6P2/c1-18(2)31-35(29,32-19(3)4)25(36(30,33-20(5)6)34-21(7)8)17-22-15-23(26(9,10)11)28-24(16-22)27(12,13)14/h15-16,18-21,25H,17H2,1-14H3.
What are the key properties of 4-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethyl]-2,6-ditert-butylpyridine?
4-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethyl]-2,6-ditert-butylpyridine has a molecular weight of 547.65 g/mol, XLogP of 8.63, 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[di(propan-2-yloxy)phosphoryl]ethyl]-2,6-ditert-butylpyridine is sourced from PubChem (CID 162655966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).