1,2,3,4,5,6-hexakis(2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorooctoxy)-1,3,5,2,4,6-triazatriphosphinane

C48H18F84N3O6P3 — CID 162345591

IUPAC1,2,3,4,5,6-hexakis(2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorooctoxy)-1,3,5,2,4,6-triazatriphosphinane
SMILESFC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CON1P(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)N(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)P(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)N(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)P1OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C48H18F84N3O6P3/c49-7(50)19(73,74)31(97,98)43(121,122)37(109,110)25(85,86)13(61,62)1-136-133-142(139-4-16(67,68)28(91,92)40(115,116)46(127,128)34(103,104)22(79,80)10(55)56)134(137-2-14(63,64)26(87,88)38(111,112)44(123,124)32(99,100)20(75,76)8(51)52)144(141-6-18(71,72)30(95,96)42(119,120)48(131,132)36(107,108)24(83,84)12(59)60)135(138-3-15(65,66)27(89,90)39(113,114)45(125,126)33(101,102)21(77,78)9(53)54)143(133)140-5-17(69,70)29(93,94)41(117,118)47(129,130)35(105,106)23(81,82)11(57)58/h7-12H,1-6H2
InChIKeyWSJVFQUZEUKUIO-UHFFFAOYSA-N
MW2421.44 g/mol
LogP28.89
Rot. Bonds54

About 1,2,3,4,5,6-hexakis(2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorooctoxy)-1,3,5,2,4,6-triazatriphosphinane

1,2,3,4,5,6-hexakis(2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorooctoxy)-1,3,5,2,4,6-triazatriphosphinane (PubChem CID 162345591) has the molecular formula C48H18F84N3O6P3 and a molecular weight of 2421.44 g/mol. Its IUPAC name is 1,2,3,4,5,6-hexakis(2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorooctoxy)-1,3,5,2,4,6-triazatriphosphinane.

Molecular Properties

Compound Name1,2,3,4,5,6-hexakis(2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorooctoxy)-1,3,5,2,4,6-triazatriphosphinane
PubChem CID162345591
Molecular FormulaC48H18F84N3O6P3
Molecular Weight2421.44 g/mol
Exact Mass2420.91
IUPAC Name1,2,3,4,5,6-hexakis(2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorooctoxy)-1,3,5,2,4,6-triazatriphosphinane
SMILESFC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CON1P(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)N(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)P(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)N(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)P1OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C48H18F84N3O6P3/c49-7(50)19(73,74)31(97,98)43(121,122)37(109,110)25(85,86)13(61,62)1-136-133-142(139-4-16(67,68)28(91,92)40(115,116)46(127,128)34(103,104)22(79,80)10(55)56)134(137-2-14(63,64)26(87,88)38(111,112)44(123,124)32(99,100)20(75,76)8(51)52)144(141-6-18(71,72)30(95,96)42(119,120)48(131,132)36(107,108)24(83,84)12(59)60)135(138-3-15(65,66)27(89,90)39(113,114)45(125,126)33(101,102)21(77,78)9(53)54)143(133)140-5-17(69,70)29(93,94)41(117,118)47(129,130)35(105,106)23(81,82)11(57)58/h7-12H,1-6H2
InChIKeyWSJVFQUZEUKUIO-UHFFFAOYSA-N
XLogP28.89
TPSA65.10 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds54
Heavy Atoms144
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002421.44
LogP ≤ 528.89
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 1,2,3,4,5,6-hexakis(2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorooctoxy)-1,3,5,2,4,6-triazatriphosphinane?
The IUPAC name of 1,2,3,4,5,6-hexakis(2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorooctoxy)-1,3,5,2,4,6-triazatriphosphinane (CID 162345591) is 1,2,3,4,5,6-hexakis(2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorooctoxy)-1,3,5,2,4,6-triazatriphosphinane.
What is the SMILES notation for 1,2,3,4,5,6-hexakis(2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorooctoxy)-1,3,5,2,4,6-triazatriphosphinane?
The canonical SMILES for 1,2,3,4,5,6-hexakis(2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorooctoxy)-1,3,5,2,4,6-triazatriphosphinane is FC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CON1P(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)N(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)P(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)N(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)P1OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of 1,2,3,4,5,6-hexakis(2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorooctoxy)-1,3,5,2,4,6-triazatriphosphinane?
The InChIKey is WSJVFQUZEUKUIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H18F84N3O6P3/c49-7(50)19(73,74)31(97,98)43(121,122)37(109,110)25(85,86)13(61,62)1-136-133-142(139-4-16(67,68)28(91,92)40(115,116)46(127,128)34(103,104)22(79,80)10(55)56)134(137-2-14(63,64)26(87,88)38(111,112)44(123,124)32(99,100)20(75,76)8(51)52)144(141-6-18(71,72)30(95,96)42(119,120)48(131,132)36(107,108)24(83,84)12(59)60)135(138-3-15(65,66)27(89,90)39(113,114)45(125,126)33(101,102)21(77,78)9(53)54)143(133)140-5-17(69,70)29(93,94)41(117,118)47(129,130)35(105,106)23(81,82)11(57)58/h7-12H,1-6H2.
What are the key properties of 1,2,3,4,5,6-hexakis(2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorooctoxy)-1,3,5,2,4,6-triazatriphosphinane?
1,2,3,4,5,6-hexakis(2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorooctoxy)-1,3,5,2,4,6-triazatriphosphinane has a molecular weight of 2421.44 g/mol, XLogP of 28.89, 54 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5,6-hexakis(2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorooctoxy)-1,3,5,2,4,6-triazatriphosphinane is sourced from PubChem (CID 162345591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).