2,6-ditert-butyl-4-[2-[but-3-ynoxy(propan-2-yloxy)phosphoryl]-2-di(propan-2-yloxy)phosphorylethyl]pyridine

C28H49NO6P2 — CID 162652307

IUPAC2,6-ditert-butyl-4-[2-[but-3-ynoxy(propan-2-yloxy)phosphoryl]-2-di(propan-2-yloxy)phosphorylethyl]pyridine
SMILESC#CCCOP(=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/C28H49NO6P2/c1-14-15-16-32-36(30,33-20(2)3)26(37(31,34-21(4)5)35-22(6)7)19-23-17-24(27(8,9)10)29-25(18-23)28(11,12)13/h1,17-18,20-22,26H,15-16,19H2,2-13H3
InChIKeyMGWORRZKHBVVMK-UHFFFAOYSA-N
MW557.65 g/mol
LogP8.25
Rot. Bonds13

About 2,6-ditert-butyl-4-[2-[but-3-ynoxy(propan-2-yloxy)phosphoryl]-2-di(propan-2-yloxy)phosphorylethyl]pyridine

2,6-ditert-butyl-4-[2-[but-3-ynoxy(propan-2-yloxy)phosphoryl]-2-di(propan-2-yloxy)phosphorylethyl]pyridine (PubChem CID 162652307) has the molecular formula C28H49NO6P2 and a molecular weight of 557.65 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[2-[but-3-ynoxy(propan-2-yloxy)phosphoryl]-2-di(propan-2-yloxy)phosphorylethyl]pyridine.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[2-[but-3-ynoxy(propan-2-yloxy)phosphoryl]-2-di(propan-2-yloxy)phosphorylethyl]pyridine
PubChem CID162652307
Molecular FormulaC28H49NO6P2
Molecular Weight557.65 g/mol
Exact Mass557.30
IUPAC Name2,6-ditert-butyl-4-[2-[but-3-ynoxy(propan-2-yloxy)phosphoryl]-2-di(propan-2-yloxy)phosphorylethyl]pyridine
SMILESC#CCCOP(=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/C28H49NO6P2/c1-14-15-16-32-36(30,33-20(2)3)26(37(31,34-21(4)5)35-22(6)7)19-23-17-24(27(8,9)10)29-25(18-23)28(11,12)13/h1,17-18,20-22,26H,15-16,19H2,2-13H3
InChIKeyMGWORRZKHBVVMK-UHFFFAOYSA-N
XLogP8.25
TPSA83.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.65
LogP ≤ 58.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[2-[but-3-ynoxy(propan-2-yloxy)phosphoryl]-2-di(propan-2-yloxy)phosphorylethyl]pyridine?
The IUPAC name of 2,6-ditert-butyl-4-[2-[but-3-ynoxy(propan-2-yloxy)phosphoryl]-2-di(propan-2-yloxy)phosphorylethyl]pyridine (CID 162652307) is 2,6-ditert-butyl-4-[2-[but-3-ynoxy(propan-2-yloxy)phosphoryl]-2-di(propan-2-yloxy)phosphorylethyl]pyridine.
What is the SMILES notation for 2,6-ditert-butyl-4-[2-[but-3-ynoxy(propan-2-yloxy)phosphoryl]-2-di(propan-2-yloxy)phosphorylethyl]pyridine?
The canonical SMILES for 2,6-ditert-butyl-4-[2-[but-3-ynoxy(propan-2-yloxy)phosphoryl]-2-di(propan-2-yloxy)phosphorylethyl]pyridine is C#CCCOP(=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 2,6-ditert-butyl-4-[2-[but-3-ynoxy(propan-2-yloxy)phosphoryl]-2-di(propan-2-yloxy)phosphorylethyl]pyridine?
The InChIKey is MGWORRZKHBVVMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H49NO6P2/c1-14-15-16-32-36(30,33-20(2)3)26(37(31,34-21(4)5)35-22(6)7)19-23-17-24(27(8,9)10)29-25(18-23)28(11,12)13/h1,17-18,20-22,26H,15-16,19H2,2-13H3.
What are the key properties of 2,6-ditert-butyl-4-[2-[but-3-ynoxy(propan-2-yloxy)phosphoryl]-2-di(propan-2-yloxy)phosphorylethyl]pyridine?
2,6-ditert-butyl-4-[2-[but-3-ynoxy(propan-2-yloxy)phosphoryl]-2-di(propan-2-yloxy)phosphorylethyl]pyridine has a molecular weight of 557.65 g/mol, XLogP of 8.25, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[2-[but-3-ynoxy(propan-2-yloxy)phosphoryl]-2-di(propan-2-yloxy)phosphorylethyl]pyridine is sourced from PubChem (CID 162652307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).