tris[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]phosphane

C36H12F39P — CID 11967679

IUPACtris[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]phosphane
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1ccc(P(c2ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)c2ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C36H12F39P/c37-19(38,22(43,44)25(49,50)28(55,56)31(61,62)34(67,68)69)13-1-7-16(8-2-13)76(17-9-3-14(4-10-17)20(39,40)23(45,46)26(51,52)29(57,58)32(63,64)35(70,71)72)18-11-5-15(6-12-18)21(41,42)24(47,48)27(53,54)30(59,60)33(65,66)36(73,74)75/h1-12H
InChIKeyPJQMFFDXUGYQTO-UHFFFAOYSA-N
MW1216.39 g/mol
LogP16.03
Rot. Bonds18

About tris[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]phosphane

tris[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]phosphane (PubChem CID 11967679) has the molecular formula C36H12F39P and a molecular weight of 1216.39 g/mol. Its IUPAC name is tris[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]phosphane.

Molecular Properties

Compound Nametris[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]phosphane
PubChem CID11967679
Molecular FormulaC36H12F39P
Molecular Weight1216.39 g/mol
Exact Mass1216.01
IUPAC Nametris[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]phosphane
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1ccc(P(c2ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)c2ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C36H12F39P/c37-19(38,22(43,44)25(49,50)28(55,56)31(61,62)34(67,68)69)13-1-7-16(8-2-13)76(17-9-3-14(4-10-17)20(39,40)23(45,46)26(51,52)29(57,58)32(63,64)35(70,71)72)18-11-5-15(6-12-18)21(41,42)24(47,48)27(53,54)30(59,60)33(65,66)36(73,74)75/h1-12H
InChIKeyPJQMFFDXUGYQTO-UHFFFAOYSA-N
XLogP16.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds18
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001216.39
LogP ≤ 516.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 tris[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]phosphane?
The IUPAC name of tris[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]phosphane (CID 11967679) is tris[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]phosphane.
What is the SMILES notation for tris[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]phosphane?
The canonical SMILES for tris[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]phosphane is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1ccc(P(c2ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)c2ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)cc1.
What is the InChIKey of tris[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]phosphane?
The InChIKey is PJQMFFDXUGYQTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H12F39P/c37-19(38,22(43,44)25(49,50)28(55,56)31(61,62)34(67,68)69)13-1-7-16(8-2-13)76(17-9-3-14(4-10-17)20(39,40)23(45,46)26(51,52)29(57,58)32(63,64)35(70,71)72)18-11-5-15(6-12-18)21(41,42)24(47,48)27(53,54)30(59,60)33(65,66)36(73,74)75/h1-12H.
What are the key properties of tris[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]phosphane?
tris[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]phosphane has a molecular weight of 1216.39 g/mol, XLogP of 16.03, 18 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tris[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]phosphane is sourced from PubChem (CID 11967679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).