4-[4-[2-[4-(3,4-dimethylphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-1,2-dimethylbenzene;2,3,5,6-tetramethylpyrazine;2,3,4,5-tetramethylthiophene

C47H50F6N2O2S — CID 159008193

IUPAC4-[4-[2-[4-(3,4-dimethylphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-1,2-dimethylbenzene;2,3,5,6-tetramethylpyrazine;2,3,4,5-tetramethylthiophene
SMILESCc1ccc(Oc2ccc(C(c3ccc(Oc4ccc(C)c(C)c4)cc3)(C(F)(F)F)C(F)(F)F)cc2)cc1C.Cc1nc(C)c(C)nc1C.Cc1sc(C)c(C)c1C
InChIInChI=1S/C31H26F6O2.C8H12N2.C8H12S/c1-19-5-11-27(17-21(19)3)38-25-13-7-23(8-14-25)29(30(32,33)34,31(35,36)37)24-9-15-26(16-10-24)39-28-12-6-20(2)22(4)18-28;1-5-6(2)10-8(4)7(3)9-5;1-5-6(2)8(4)9-7(5)3/h5-18H,1-4H3;1-4H3;1-4H3
InChIKeyJSEKCGONHCCSSQ-UHFFFAOYSA-N
MW820.98 g/mol
LogP14.61
Rot. Bonds6

About 4-[4-[2-[4-(3,4-dimethylphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-1,2-dimethylbenzene;2,3,5,6-tetramethylpyrazine;2,3,4,5-tetramethylthiophene

4-[4-[2-[4-(3,4-dimethylphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-1,2-dimethylbenzene;2,3,5,6-tetramethylpyrazine;2,3,4,5-tetramethylthiophene (PubChem CID 159008193) has the molecular formula C47H50F6N2O2S and a molecular weight of 820.98 g/mol. Its IUPAC name is 4-[4-[2-[4-(3,4-dimethylphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-1,2-dimethylbenzene;2,3,5,6-tetramethylpyrazine;2,3,4,5-tetramethylthiophene.

Molecular Properties

Compound Name4-[4-[2-[4-(3,4-dimethylphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-1,2-dimethylbenzene;2,3,5,6-tetramethylpyrazine;2,3,4,5-tetramethylthiophene
PubChem CID159008193
Molecular FormulaC47H50F6N2O2S
Molecular Weight820.98 g/mol
Exact Mass820.35
IUPAC Name4-[4-[2-[4-(3,4-dimethylphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-1,2-dimethylbenzene;2,3,5,6-tetramethylpyrazine;2,3,4,5-tetramethylthiophene
SMILESCc1ccc(Oc2ccc(C(c3ccc(Oc4ccc(C)c(C)c4)cc3)(C(F)(F)F)C(F)(F)F)cc2)cc1C.Cc1nc(C)c(C)nc1C.Cc1sc(C)c(C)c1C
InChIInChI=1S/C31H26F6O2.C8H12N2.C8H12S/c1-19-5-11-27(17-21(19)3)38-25-13-7-23(8-14-25)29(30(32,33)34,31(35,36)37)24-9-15-26(16-10-24)39-28-12-6-20(2)22(4)18-28;1-5-6(2)10-8(4)7(3)9-5;1-5-6(2)8(4)9-7(5)3/h5-18H,1-4H3;1-4H3;1-4H3
InChIKeyJSEKCGONHCCSSQ-UHFFFAOYSA-N
XLogP14.61
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.98
LogP ≤ 514.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[4-[2-[4-(3,4-dimethylphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-1,2-dimethylbenzene;2,3,5,6-tetramethylpyrazine;2,3,4,5-tetramethylthiophene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[4-(3,4-dimethylphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-1,2-dimethylbenzene;2,3,5,6-tetramethylpyrazine;2,3,4,5-tetramethylthiophene?
The IUPAC name of 4-[4-[2-[4-(3,4-dimethylphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-1,2-dimethylbenzene;2,3,5,6-tetramethylpyrazine;2,3,4,5-tetramethylthiophene (CID 159008193) is 4-[4-[2-[4-(3,4-dimethylphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-1,2-dimethylbenzene;2,3,5,6-tetramethylpyrazine;2,3,4,5-tetramethylthiophene.
What is the SMILES notation for 4-[4-[2-[4-(3,4-dimethylphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-1,2-dimethylbenzene;2,3,5,6-tetramethylpyrazine;2,3,4,5-tetramethylthiophene?
The canonical SMILES for 4-[4-[2-[4-(3,4-dimethylphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-1,2-dimethylbenzene;2,3,5,6-tetramethylpyrazine;2,3,4,5-tetramethylthiophene is Cc1ccc(Oc2ccc(C(c3ccc(Oc4ccc(C)c(C)c4)cc3)(C(F)(F)F)C(F)(F)F)cc2)cc1C.Cc1nc(C)c(C)nc1C.Cc1sc(C)c(C)c1C.
What is the InChIKey of 4-[4-[2-[4-(3,4-dimethylphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-1,2-dimethylbenzene;2,3,5,6-tetramethylpyrazine;2,3,4,5-tetramethylthiophene?
The InChIKey is JSEKCGONHCCSSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F6O2.C8H12N2.C8H12S/c1-19-5-11-27(17-21(19)3)38-25-13-7-23(8-14-25)29(30(32,33)34,31(35,36)37)24-9-15-26(16-10-24)39-28-12-6-20(2)22(4)18-28;1-5-6(2)10-8(4)7(3)9-5;1-5-6(2)8(4)9-7(5)3/h5-18H,1-4H3;1-4H3;1-4H3.
What are the key properties of 4-[4-[2-[4-(3,4-dimethylphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-1,2-dimethylbenzene;2,3,5,6-tetramethylpyrazine;2,3,4,5-tetramethylthiophene?
4-[4-[2-[4-(3,4-dimethylphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-1,2-dimethylbenzene;2,3,5,6-tetramethylpyrazine;2,3,4,5-tetramethylthiophene has a molecular weight of 820.98 g/mol, XLogP of 14.61, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[4-(3,4-dimethylphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-1,2-dimethylbenzene;2,3,5,6-tetramethylpyrazine;2,3,4,5-tetramethylthiophene is sourced from PubChem (CID 159008193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).