1,2,2,4,5,6-hexakis(2,2,3,3,4,4,4-heptafluorobutoxy)-1,3,5-triaza-2λ5,4,6-triphosphacyclohex-2-ene

C24H12F42N3O6P3 — CID 21414155

IUPAC1,2,2,4,5,6-hexakis(2,2,3,3,4,4,4-heptafluorobutoxy)-1,3,5-triaza-2λ5,4,6-triphosphacyclohex-2-ene
SMILESFC(F)(F)C(F)(F)C(F)(F)CON1P(OCC(F)(F)C(F)(F)C(F)(F)F)N=P(OCC(F)(F)C(F)(F)C(F)(F)F)(OCC(F)(F)C(F)(F)C(F)(F)F)N(OCC(F)(F)C(F)(F)C(F)(F)F)P1OCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C24H12F42N3O6P3/c25-7(26,13(37,38)19(49,50)51)1-70-68-76(72-3-9(29,30)15(41,42)21(55,56)57)67-78(74-5-11(33,34)17(45,46)23(61,62)63,75-6-12(35,36)18(47,48)24(64,65)66)69(71-2-8(27,28)14(39,40)20(52,53)54)77(68)73-4-10(31,32)16(43,44)22(58,59)60/h1-6H2
InChIKeyOKTJTDHTEBENFF-UHFFFAOYSA-N
MW1329.21 g/mol
LogP15.93
Rot. Bonds24

About 1,2,2,4,5,6-hexakis(2,2,3,3,4,4,4-heptafluorobutoxy)-1,3,5-triaza-2λ5,4,6-triphosphacyclohex-2-ene

1,2,2,4,5,6-hexakis(2,2,3,3,4,4,4-heptafluorobutoxy)-1,3,5-triaza-2λ5,4,6-triphosphacyclohex-2-ene (PubChem CID 21414155) has the molecular formula C24H12F42N3O6P3 and a molecular weight of 1329.21 g/mol. Its IUPAC name is 1,2,2,4,5,6-hexakis(2,2,3,3,4,4,4-heptafluorobutoxy)-1,3,5-triaza-2λ5,4,6-triphosphacyclohex-2-ene.

Molecular Properties

Compound Name1,2,2,4,5,6-hexakis(2,2,3,3,4,4,4-heptafluorobutoxy)-1,3,5-triaza-2λ5,4,6-triphosphacyclohex-2-ene
PubChem CID21414155
Molecular FormulaC24H12F42N3O6P3
Molecular Weight1329.21 g/mol
Exact Mass1328.93
IUPAC Name1,2,2,4,5,6-hexakis(2,2,3,3,4,4,4-heptafluorobutoxy)-1,3,5-triaza-2λ5,4,6-triphosphacyclohex-2-ene
SMILESFC(F)(F)C(F)(F)C(F)(F)CON1P(OCC(F)(F)C(F)(F)C(F)(F)F)N=P(OCC(F)(F)C(F)(F)C(F)(F)F)(OCC(F)(F)C(F)(F)C(F)(F)F)N(OCC(F)(F)C(F)(F)C(F)(F)F)P1OCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C24H12F42N3O6P3/c25-7(26,13(37,38)19(49,50)51)1-70-68-76(72-3-9(29,30)15(41,42)21(55,56)57)67-78(74-5-11(33,34)17(45,46)23(61,62)63,75-6-12(35,36)18(47,48)24(64,65)66)69(71-2-8(27,28)14(39,40)20(52,53)54)77(68)73-4-10(31,32)16(43,44)22(58,59)60/h1-6H2
InChIKeyOKTJTDHTEBENFF-UHFFFAOYSA-N
XLogP15.93
TPSA74.22 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds24
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001329.21
LogP ≤ 515.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2,2,4,5,6-hexakis(2,2,3,3,4,4,4-heptafluorobutoxy)-1,3,5-triaza-2λ5,4,6-triphosphacyclohex-2-ene?
The IUPAC name of 1,2,2,4,5,6-hexakis(2,2,3,3,4,4,4-heptafluorobutoxy)-1,3,5-triaza-2λ5,4,6-triphosphacyclohex-2-ene (CID 21414155) is 1,2,2,4,5,6-hexakis(2,2,3,3,4,4,4-heptafluorobutoxy)-1,3,5-triaza-2λ5,4,6-triphosphacyclohex-2-ene.
What is the SMILES notation for 1,2,2,4,5,6-hexakis(2,2,3,3,4,4,4-heptafluorobutoxy)-1,3,5-triaza-2λ5,4,6-triphosphacyclohex-2-ene?
The canonical SMILES for 1,2,2,4,5,6-hexakis(2,2,3,3,4,4,4-heptafluorobutoxy)-1,3,5-triaza-2λ5,4,6-triphosphacyclohex-2-ene is FC(F)(F)C(F)(F)C(F)(F)CON1P(OCC(F)(F)C(F)(F)C(F)(F)F)N=P(OCC(F)(F)C(F)(F)C(F)(F)F)(OCC(F)(F)C(F)(F)C(F)(F)F)N(OCC(F)(F)C(F)(F)C(F)(F)F)P1OCC(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,2,2,4,5,6-hexakis(2,2,3,3,4,4,4-heptafluorobutoxy)-1,3,5-triaza-2λ5,4,6-triphosphacyclohex-2-ene?
The InChIKey is OKTJTDHTEBENFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H12F42N3O6P3/c25-7(26,13(37,38)19(49,50)51)1-70-68-76(72-3-9(29,30)15(41,42)21(55,56)57)67-78(74-5-11(33,34)17(45,46)23(61,62)63,75-6-12(35,36)18(47,48)24(64,65)66)69(71-2-8(27,28)14(39,40)20(52,53)54)77(68)73-4-10(31,32)16(43,44)22(58,59)60/h1-6H2.
What are the key properties of 1,2,2,4,5,6-hexakis(2,2,3,3,4,4,4-heptafluorobutoxy)-1,3,5-triaza-2λ5,4,6-triphosphacyclohex-2-ene?
1,2,2,4,5,6-hexakis(2,2,3,3,4,4,4-heptafluorobutoxy)-1,3,5-triaza-2λ5,4,6-triphosphacyclohex-2-ene has a molecular weight of 1329.21 g/mol, XLogP of 15.93, 24 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,2,4,5,6-hexakis(2,2,3,3,4,4,4-heptafluorobutoxy)-1,3,5-triaza-2λ5,4,6-triphosphacyclohex-2-ene is sourced from PubChem (CID 21414155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).