4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-2-[2,2,3,3,4,4,5,5-octafluoro-6-[4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-6-phenylpyrimidin-2-yl]oxyhexoxy]-6-phenylpyrimidine

C38H24F26N4O4 — CID 176747244

IUPAC4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-2-[2,2,3,3,4,4,5,5-octafluoro-6-[4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-6-phenylpyrimidin-2-yl]oxyhexoxy]-6-phenylpyrimidine
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)CCOc1cc(-c2ccccc2)nc(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)COc2nc(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc(-c3ccccc3)n2)n1
InChIInChI=1S/C38H24F26N4O4/c39-27(40,31(47,48)35(55,56)37(59,60)61)11-13-69-23-15-21(19-7-3-1-4-8-19)65-25(67-23)71-17-29(43,44)33(51,52)34(53,54)30(45,46)18-72-26-66-22(20-9-5-2-6-10-20)16-24(68-26)70-14-12-28(41,42)32(49,50)36(57,58)38(62,63)64/h1-10,15-16H,11-14,17-18H2
InChIKeyFYVCGLXSNUHJSB-UHFFFAOYSA-N
MW1094.58 g/mol
LogP13.07
Rot. Bonds23

About 4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-2-[2,2,3,3,4,4,5,5-octafluoro-6-[4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-6-phenylpyrimidin-2-yl]oxyhexoxy]-6-phenylpyrimidine

4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-2-[2,2,3,3,4,4,5,5-octafluoro-6-[4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-6-phenylpyrimidin-2-yl]oxyhexoxy]-6-phenylpyrimidine (PubChem CID 176747244) has the molecular formula C38H24F26N4O4 and a molecular weight of 1094.58 g/mol. Its IUPAC name is 4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-2-[2,2,3,3,4,4,5,5-octafluoro-6-[4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-6-phenylpyrimidin-2-yl]oxyhexoxy]-6-phenylpyrimidine.

Molecular Properties

Compound Name4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-2-[2,2,3,3,4,4,5,5-octafluoro-6-[4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-6-phenylpyrimidin-2-yl]oxyhexoxy]-6-phenylpyrimidine
PubChem CID176747244
Molecular FormulaC38H24F26N4O4
Molecular Weight1094.58 g/mol
Exact Mass1094.14
IUPAC Name4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-2-[2,2,3,3,4,4,5,5-octafluoro-6-[4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-6-phenylpyrimidin-2-yl]oxyhexoxy]-6-phenylpyrimidine
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)CCOc1cc(-c2ccccc2)nc(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)COc2nc(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc(-c3ccccc3)n2)n1
InChIInChI=1S/C38H24F26N4O4/c39-27(40,31(47,48)35(55,56)37(59,60)61)11-13-69-23-15-21(19-7-3-1-4-8-19)65-25(67-23)71-17-29(43,44)33(51,52)34(53,54)30(45,46)18-72-26-66-22(20-9-5-2-6-10-20)16-24(68-26)70-14-12-28(41,42)32(49,50)36(57,58)38(62,63)64/h1-10,15-16H,11-14,17-18H2
InChIKeyFYVCGLXSNUHJSB-UHFFFAOYSA-N
XLogP13.07
TPSA88.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001094.58
LogP ≤ 513.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-2-[2,2,3,3,4,4,5,5-octafluoro-6-[4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-6-phenylpyrimidin-2-yl]oxyhexoxy]-6-phenylpyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-2-[2,2,3,3,4,4,5,5-octafluoro-6-[4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-6-phenylpyrimidin-2-yl]oxyhexoxy]-6-phenylpyrimidine?
The IUPAC name of 4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-2-[2,2,3,3,4,4,5,5-octafluoro-6-[4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-6-phenylpyrimidin-2-yl]oxyhexoxy]-6-phenylpyrimidine (CID 176747244) is 4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-2-[2,2,3,3,4,4,5,5-octafluoro-6-[4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-6-phenylpyrimidin-2-yl]oxyhexoxy]-6-phenylpyrimidine.
What is the SMILES notation for 4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-2-[2,2,3,3,4,4,5,5-octafluoro-6-[4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-6-phenylpyrimidin-2-yl]oxyhexoxy]-6-phenylpyrimidine?
The canonical SMILES for 4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-2-[2,2,3,3,4,4,5,5-octafluoro-6-[4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-6-phenylpyrimidin-2-yl]oxyhexoxy]-6-phenylpyrimidine is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)CCOc1cc(-c2ccccc2)nc(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)COc2nc(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc(-c3ccccc3)n2)n1.
What is the InChIKey of 4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-2-[2,2,3,3,4,4,5,5-octafluoro-6-[4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-6-phenylpyrimidin-2-yl]oxyhexoxy]-6-phenylpyrimidine?
The InChIKey is FYVCGLXSNUHJSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H24F26N4O4/c39-27(40,31(47,48)35(55,56)37(59,60)61)11-13-69-23-15-21(19-7-3-1-4-8-19)65-25(67-23)71-17-29(43,44)33(51,52)34(53,54)30(45,46)18-72-26-66-22(20-9-5-2-6-10-20)16-24(68-26)70-14-12-28(41,42)32(49,50)36(57,58)38(62,63)64/h1-10,15-16H,11-14,17-18H2.
What are the key properties of 4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-2-[2,2,3,3,4,4,5,5-octafluoro-6-[4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-6-phenylpyrimidin-2-yl]oxyhexoxy]-6-phenylpyrimidine?
4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-2-[2,2,3,3,4,4,5,5-octafluoro-6-[4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-6-phenylpyrimidin-2-yl]oxyhexoxy]-6-phenylpyrimidine has a molecular weight of 1094.58 g/mol, XLogP of 13.07, 23 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-2-[2,2,3,3,4,4,5,5-octafluoro-6-[4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-6-phenylpyrimidin-2-yl]oxyhexoxy]-6-phenylpyrimidine is sourced from PubChem (CID 176747244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).