4-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethyl]-2,6-bis(1-fluoro-2-methylpropan-2-yl)pyridine

C27H49F2NO6P2 — CID 171348231

IUPAC4-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethyl]-2,6-bis(1-fluoro-2-methylpropan-2-yl)pyridine
SMILESCC(C)OP(=O)(OC(C)C)C(Cc1cc(C(C)(C)CF)nc(C(C)(C)CF)c1)P(=O)(OC(C)C)OC(C)C
InChIInChI=1S/C27H49F2NO6P2/c1-18(2)33-37(31,34-19(3)4)25(38(32,35-20(5)6)36-21(7)8)15-22-13-23(26(9,10)16-28)30-24(14-22)27(11,12)17-29/h13-14,18-21,25H,15-17H2,1-12H3
InChIKeyYCTHNXHBDLYPKY-UHFFFAOYSA-N
MW583.63 g/mol
LogP8.53
Rot. Bonds16

About 4-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethyl]-2,6-bis(1-fluoro-2-methylpropan-2-yl)pyridine

4-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethyl]-2,6-bis(1-fluoro-2-methylpropan-2-yl)pyridine (PubChem CID 171348231) has the molecular formula C27H49F2NO6P2 and a molecular weight of 583.63 g/mol. Its IUPAC name is 4-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethyl]-2,6-bis(1-fluoro-2-methylpropan-2-yl)pyridine.

Molecular Properties

Compound Name4-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethyl]-2,6-bis(1-fluoro-2-methylpropan-2-yl)pyridine
PubChem CID171348231
Molecular FormulaC27H49F2NO6P2
Molecular Weight583.63 g/mol
Exact Mass583.30
IUPAC Name4-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethyl]-2,6-bis(1-fluoro-2-methylpropan-2-yl)pyridine
SMILESCC(C)OP(=O)(OC(C)C)C(Cc1cc(C(C)(C)CF)nc(C(C)(C)CF)c1)P(=O)(OC(C)C)OC(C)C
InChIInChI=1S/C27H49F2NO6P2/c1-18(2)33-37(31,34-19(3)4)25(38(32,35-20(5)6)36-21(7)8)15-22-13-23(26(9,10)16-28)30-24(14-22)27(11,12)17-29/h13-14,18-21,25H,15-17H2,1-12H3
InChIKeyYCTHNXHBDLYPKY-UHFFFAOYSA-N
XLogP8.53
TPSA83.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.63
LogP ≤ 58.53
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-bis(1-fluoro-2-methylpropan-2-yl)pyridine?
The IUPAC name of 4-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethyl]-2,6-bis(1-fluoro-2-methylpropan-2-yl)pyridine (CID 171348231) is 4-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethyl]-2,6-bis(1-fluoro-2-methylpropan-2-yl)pyridine.
What is the SMILES notation for 4-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethyl]-2,6-bis(1-fluoro-2-methylpropan-2-yl)pyridine?
The canonical SMILES for 4-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethyl]-2,6-bis(1-fluoro-2-methylpropan-2-yl)pyridine is CC(C)OP(=O)(OC(C)C)C(Cc1cc(C(C)(C)CF)nc(C(C)(C)CF)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-bis(1-fluoro-2-methylpropan-2-yl)pyridine?
The InChIKey is YCTHNXHBDLYPKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H49F2NO6P2/c1-18(2)33-37(31,34-19(3)4)25(38(32,35-20(5)6)36-21(7)8)15-22-13-23(26(9,10)16-28)30-24(14-22)27(11,12)17-29/h13-14,18-21,25H,15-17H2,1-12H3.
What are the key properties of 4-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethyl]-2,6-bis(1-fluoro-2-methylpropan-2-yl)pyridine?
4-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethyl]-2,6-bis(1-fluoro-2-methylpropan-2-yl)pyridine has a molecular weight of 583.63 g/mol, XLogP of 8.53, 16 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-bis(1-fluoro-2-methylpropan-2-yl)pyridine is sourced from PubChem (CID 171348231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).