2,2,4,4,6,6-hexakis(2,2,3,4,4,4-hexafluorobutoxy)-1,3,5,2,4,6-triazatriphosphinane-2,4,6-triium

C24H21F36N3O6P3+3 — CID 57148375

IUPAC2,2,4,4,6,6-hexakis(2,2,3,4,4,4-hexafluorobutoxy)-1,3,5,2,4,6-triazatriphosphinane-2,4,6-triium
SMILESFC(C(F)(F)F)C(F)(F)CO[P+]1(OCC(F)(F)C(F)C(F)(F)F)N[P+](OCC(F)(F)C(F)C(F)(F)F)(OCC(F)(F)C(F)C(F)(F)F)N[P+](OCC(F)(F)C(F)C(F)(F)F)(OCC(F)(F)C(F)C(F)(F)F)N1
InChIInChI=1S/C24H21F36N3O6P3/c25-7(19(43,44)45)13(31,32)1-64-70(65-2-14(33,34)8(26)20(46,47)48)61-71(66-3-15(35,36)9(27)21(49,50)51,67-4-16(37,38)10(28)22(52,53)54)63-72(62-70,68-5-17(39,40)11(29)23(55,56)57)69-6-18(41,42)12(30)24(58,59)60/h7-12,61-63H,1-6H2/q+3
InChIKeyGWBXOOJQHQUNTD-UHFFFAOYSA-N
MW1224.30 g/mol
LogP13.12
Rot. Bonds24

About 2,2,4,4,6,6-hexakis(2,2,3,4,4,4-hexafluorobutoxy)-1,3,5,2,4,6-triazatriphosphinane-2,4,6-triium

2,2,4,4,6,6-hexakis(2,2,3,4,4,4-hexafluorobutoxy)-1,3,5,2,4,6-triazatriphosphinane-2,4,6-triium (PubChem CID 57148375) has the molecular formula C24H21F36N3O6P3+3 and a molecular weight of 1224.30 g/mol. Its IUPAC name is 2,2,4,4,6,6-hexakis(2,2,3,4,4,4-hexafluorobutoxy)-1,3,5,2,4,6-triazatriphosphinane-2,4,6-triium.

Molecular Properties

Compound Name2,2,4,4,6,6-hexakis(2,2,3,4,4,4-hexafluorobutoxy)-1,3,5,2,4,6-triazatriphosphinane-2,4,6-triium
PubChem CID57148375
Molecular FormulaC24H21F36N3O6P3+3
Molecular Weight1224.30 g/mol
Exact Mass1224.01
IUPAC Name2,2,4,4,6,6-hexakis(2,2,3,4,4,4-hexafluorobutoxy)-1,3,5,2,4,6-triazatriphosphinane-2,4,6-triium
SMILESFC(C(F)(F)F)C(F)(F)CO[P+]1(OCC(F)(F)C(F)C(F)(F)F)N[P+](OCC(F)(F)C(F)C(F)(F)F)(OCC(F)(F)C(F)C(F)(F)F)N[P+](OCC(F)(F)C(F)C(F)(F)F)(OCC(F)(F)C(F)C(F)(F)F)N1
InChIInChI=1S/C24H21F36N3O6P3/c25-7(19(43,44)45)13(31,32)1-64-70(65-2-14(33,34)8(26)20(46,47)48)61-71(66-3-15(35,36)9(27)21(49,50)51,67-4-16(37,38)10(28)22(52,53)54)63-72(62-70,68-5-17(39,40)11(29)23(55,56)57)69-6-18(41,42)12(30)24(58,59)60/h7-12,61-63H,1-6H2/q+3
InChIKeyGWBXOOJQHQUNTD-UHFFFAOYSA-N
XLogP13.12
TPSA91.47 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds24
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001224.30
LogP ≤ 513.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,4,4,6,6-hexakis(2,2,3,4,4,4-hexafluorobutoxy)-1,3,5,2,4,6-triazatriphosphinane-2,4,6-triium?
The IUPAC name of 2,2,4,4,6,6-hexakis(2,2,3,4,4,4-hexafluorobutoxy)-1,3,5,2,4,6-triazatriphosphinane-2,4,6-triium (CID 57148375) is 2,2,4,4,6,6-hexakis(2,2,3,4,4,4-hexafluorobutoxy)-1,3,5,2,4,6-triazatriphosphinane-2,4,6-triium.
What is the SMILES notation for 2,2,4,4,6,6-hexakis(2,2,3,4,4,4-hexafluorobutoxy)-1,3,5,2,4,6-triazatriphosphinane-2,4,6-triium?
The canonical SMILES for 2,2,4,4,6,6-hexakis(2,2,3,4,4,4-hexafluorobutoxy)-1,3,5,2,4,6-triazatriphosphinane-2,4,6-triium is FC(C(F)(F)F)C(F)(F)CO[P+]1(OCC(F)(F)C(F)C(F)(F)F)N[P+](OCC(F)(F)C(F)C(F)(F)F)(OCC(F)(F)C(F)C(F)(F)F)N[P+](OCC(F)(F)C(F)C(F)(F)F)(OCC(F)(F)C(F)C(F)(F)F)N1.
What is the InChIKey of 2,2,4,4,6,6-hexakis(2,2,3,4,4,4-hexafluorobutoxy)-1,3,5,2,4,6-triazatriphosphinane-2,4,6-triium?
The InChIKey is GWBXOOJQHQUNTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F36N3O6P3/c25-7(19(43,44)45)13(31,32)1-64-70(65-2-14(33,34)8(26)20(46,47)48)61-71(66-3-15(35,36)9(27)21(49,50)51,67-4-16(37,38)10(28)22(52,53)54)63-72(62-70,68-5-17(39,40)11(29)23(55,56)57)69-6-18(41,42)12(30)24(58,59)60/h7-12,61-63H,1-6H2/q+3.
What are the key properties of 2,2,4,4,6,6-hexakis(2,2,3,4,4,4-hexafluorobutoxy)-1,3,5,2,4,6-triazatriphosphinane-2,4,6-triium?
2,2,4,4,6,6-hexakis(2,2,3,4,4,4-hexafluorobutoxy)-1,3,5,2,4,6-triazatriphosphinane-2,4,6-triium has a molecular weight of 1224.30 g/mol, XLogP of 13.12, 24 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4,4,6,6-hexakis(2,2,3,4,4,4-hexafluorobutoxy)-1,3,5,2,4,6-triazatriphosphinane-2,4,6-triium is sourced from PubChem (CID 57148375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).