2,6-ditert-butyl-4-[2-di(propan-2-yloxy)phosphoryl-2-[propan-2-yloxy(prop-2-ynoxy)phosphoryl]ethyl]pyridine

C27H47NO6P2 — CID 162676227

IUPAC2,6-ditert-butyl-4-[2-di(propan-2-yloxy)phosphoryl-2-[propan-2-yloxy(prop-2-ynoxy)phosphoryl]ethyl]pyridine
SMILESC#CCOP(=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/C27H47NO6P2/c1-14-15-31-35(29,32-19(2)3)25(36(30,33-20(4)5)34-21(6)7)18-22-16-23(26(8,9)10)28-24(17-22)27(11,12)13/h1,16-17,19-21,25H,15,18H2,2-13H3
InChIKeyZYHYAZACJLKIJM-UHFFFAOYSA-N
MW543.62 g/mol
LogP7.86
Rot. Bonds12

About 2,6-ditert-butyl-4-[2-di(propan-2-yloxy)phosphoryl-2-[propan-2-yloxy(prop-2-ynoxy)phosphoryl]ethyl]pyridine

2,6-ditert-butyl-4-[2-di(propan-2-yloxy)phosphoryl-2-[propan-2-yloxy(prop-2-ynoxy)phosphoryl]ethyl]pyridine (PubChem CID 162676227) has the molecular formula C27H47NO6P2 and a molecular weight of 543.62 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[2-di(propan-2-yloxy)phosphoryl-2-[propan-2-yloxy(prop-2-ynoxy)phosphoryl]ethyl]pyridine.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[2-di(propan-2-yloxy)phosphoryl-2-[propan-2-yloxy(prop-2-ynoxy)phosphoryl]ethyl]pyridine
PubChem CID162676227
Molecular FormulaC27H47NO6P2
Molecular Weight543.62 g/mol
Exact Mass543.29
IUPAC Name2,6-ditert-butyl-4-[2-di(propan-2-yloxy)phosphoryl-2-[propan-2-yloxy(prop-2-ynoxy)phosphoryl]ethyl]pyridine
SMILESC#CCOP(=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/C27H47NO6P2/c1-14-15-31-35(29,32-19(2)3)25(36(30,33-20(4)5)34-21(6)7)18-22-16-23(26(8,9)10)28-24(17-22)27(11,12)13/h1,16-17,19-21,25H,15,18H2,2-13H3
InChIKeyZYHYAZACJLKIJM-UHFFFAOYSA-N
XLogP7.86
TPSA83.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.62
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-di(propan-2-yloxy)phosphoryl-2-[propan-2-yloxy(prop-2-ynoxy)phosphoryl]ethyl]pyridine?
The IUPAC name of 2,6-ditert-butyl-4-[2-di(propan-2-yloxy)phosphoryl-2-[propan-2-yloxy(prop-2-ynoxy)phosphoryl]ethyl]pyridine (CID 162676227) is 2,6-ditert-butyl-4-[2-di(propan-2-yloxy)phosphoryl-2-[propan-2-yloxy(prop-2-ynoxy)phosphoryl]ethyl]pyridine.
What is the SMILES notation for 2,6-ditert-butyl-4-[2-di(propan-2-yloxy)phosphoryl-2-[propan-2-yloxy(prop-2-ynoxy)phosphoryl]ethyl]pyridine?
The canonical SMILES for 2,6-ditert-butyl-4-[2-di(propan-2-yloxy)phosphoryl-2-[propan-2-yloxy(prop-2-ynoxy)phosphoryl]ethyl]pyridine is C#CCOP(=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-di(propan-2-yloxy)phosphoryl-2-[propan-2-yloxy(prop-2-ynoxy)phosphoryl]ethyl]pyridine?
The InChIKey is ZYHYAZACJLKIJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H47NO6P2/c1-14-15-31-35(29,32-19(2)3)25(36(30,33-20(4)5)34-21(6)7)18-22-16-23(26(8,9)10)28-24(17-22)27(11,12)13/h1,16-17,19-21,25H,15,18H2,2-13H3.
What are the key properties of 2,6-ditert-butyl-4-[2-di(propan-2-yloxy)phosphoryl-2-[propan-2-yloxy(prop-2-ynoxy)phosphoryl]ethyl]pyridine?
2,6-ditert-butyl-4-[2-di(propan-2-yloxy)phosphoryl-2-[propan-2-yloxy(prop-2-ynoxy)phosphoryl]ethyl]pyridine has a molecular weight of 543.62 g/mol, XLogP of 7.86, 12 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-di(propan-2-yloxy)phosphoryl-2-[propan-2-yloxy(prop-2-ynoxy)phosphoryl]ethyl]pyridine is sourced from PubChem (CID 162676227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).