1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol

C36H30F12N2O2 — CID 46829284

IUPAC1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol
SMILESOC(c1ccc(-c2ccc(CN3CCN(Cc4ccc(-c5ccc(C(O)(C(F)(F)F)C(F)(F)F)cc5)cc4)CC3)cc2)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C36H30F12N2O2/c37-33(38,39)31(51,34(40,41)42)29-13-9-27(10-14-29)25-5-1-23(2-6-25)21-49-17-19-50(20-18-49)22-24-3-7-26(8-4-24)28-11-15-30(16-12-28)32(52,35(43,44)45)36(46,47)48/h1-16,51-52H,17-22H2
InChIKeyTVYHPPKEVCROKK-UHFFFAOYSA-N
MW750.62 g/mol
LogP8.96
Rot. Bonds8

About 1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol

1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol (PubChem CID 46829284) has the molecular formula C36H30F12N2O2 and a molecular weight of 750.62 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol
PubChem CID46829284
Molecular FormulaC36H30F12N2O2
Molecular Weight750.62 g/mol
Exact Mass750.21
IUPAC Name1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol
SMILESOC(c1ccc(-c2ccc(CN3CCN(Cc4ccc(-c5ccc(C(O)(C(F)(F)F)C(F)(F)F)cc5)cc4)CC3)cc2)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C36H30F12N2O2/c37-33(38,39)31(51,34(40,41)42)29-13-9-27(10-14-29)25-5-1-23(2-6-25)21-49-17-19-50(20-18-49)22-24-3-7-26(8-4-24)28-11-15-30(16-12-28)32(52,35(43,44)45)36(46,47)48/h1-16,51-52H,17-22H2
InChIKeyTVYHPPKEVCROKK-UHFFFAOYSA-N
XLogP8.96
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.62
LogP ≤ 58.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol?
The IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol (CID 46829284) is 1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol?
The canonical SMILES for 1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol is OC(c1ccc(-c2ccc(CN3CCN(Cc4ccc(-c5ccc(C(O)(C(F)(F)F)C(F)(F)F)cc5)cc4)CC3)cc2)cc1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol?
The InChIKey is TVYHPPKEVCROKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30F12N2O2/c37-33(38,39)31(51,34(40,41)42)29-13-9-27(10-14-29)25-5-1-23(2-6-25)21-49-17-19-50(20-18-49)22-24-3-7-26(8-4-24)28-11-15-30(16-12-28)32(52,35(43,44)45)36(46,47)48/h1-16,51-52H,17-22H2.
What are the key properties of 1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol?
1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol has a molecular weight of 750.62 g/mol, XLogP of 8.96, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol is sourced from PubChem (CID 46829284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).