2-[4-(2,3-dimethylbutan-2-yloxy)phenyl]-4-[2-[5-[4-(2,3-dimethylbutan-2-yloxy)phenyl]-2,4-dimethylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,5-dimethylthiophene

C41H46F6O2S2 — CID 20776475

IUPAC2-[4-(2,3-dimethylbutan-2-yloxy)phenyl]-4-[2-[5-[4-(2,3-dimethylbutan-2-yloxy)phenyl]-2,4-dimethylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,5-dimethylthiophene
SMILESCc1sc(-c2ccc(OC(C)(C)C(C)C)cc2)c(C)c1C1=C(c2c(C)sc(-c3ccc(OC(C)(C)C(C)C)cc3)c2C)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C41H46F6O2S2/c1-21(2)37(9,10)48-29-17-13-27(14-18-29)35-23(5)31(25(7)50-35)33-34(40(44,45)41(46,47)39(33,42)43)32-24(6)36(51-26(32)8)28-15-19-30(20-16-28)49-38(11,12)22(3)4/h13-22H,1-12H3
InChIKeyJNRGUQJUUBBPPN-UHFFFAOYSA-N
MW748.94 g/mol
LogP13.83
Rot. Bonds10

About 2-[4-(2,3-dimethylbutan-2-yloxy)phenyl]-4-[2-[5-[4-(2,3-dimethylbutan-2-yloxy)phenyl]-2,4-dimethylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,5-dimethylthiophene

2-[4-(2,3-dimethylbutan-2-yloxy)phenyl]-4-[2-[5-[4-(2,3-dimethylbutan-2-yloxy)phenyl]-2,4-dimethylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,5-dimethylthiophene (PubChem CID 20776475) has the molecular formula C41H46F6O2S2 and a molecular weight of 748.94 g/mol. Its IUPAC name is 2-[4-(2,3-dimethylbutan-2-yloxy)phenyl]-4-[2-[5-[4-(2,3-dimethylbutan-2-yloxy)phenyl]-2,4-dimethylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,5-dimethylthiophene.

Molecular Properties

Compound Name2-[4-(2,3-dimethylbutan-2-yloxy)phenyl]-4-[2-[5-[4-(2,3-dimethylbutan-2-yloxy)phenyl]-2,4-dimethylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,5-dimethylthiophene
PubChem CID20776475
Molecular FormulaC41H46F6O2S2
Molecular Weight748.94 g/mol
Exact Mass748.28
IUPAC Name2-[4-(2,3-dimethylbutan-2-yloxy)phenyl]-4-[2-[5-[4-(2,3-dimethylbutan-2-yloxy)phenyl]-2,4-dimethylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,5-dimethylthiophene
SMILESCc1sc(-c2ccc(OC(C)(C)C(C)C)cc2)c(C)c1C1=C(c2c(C)sc(-c3ccc(OC(C)(C)C(C)C)cc3)c2C)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C41H46F6O2S2/c1-21(2)37(9,10)48-29-17-13-27(14-18-29)35-23(5)31(25(7)50-35)33-34(40(44,45)41(46,47)39(33,42)43)32-24(6)36(51-26(32)8)28-15-19-30(20-16-28)49-38(11,12)22(3)4/h13-22H,1-12H3
InChIKeyJNRGUQJUUBBPPN-UHFFFAOYSA-N
XLogP13.83
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.94
LogP ≤ 513.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,3-dimethylbutan-2-yloxy)phenyl]-4-[2-[5-[4-(2,3-dimethylbutan-2-yloxy)phenyl]-2,4-dimethylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,5-dimethylthiophene?
The IUPAC name of 2-[4-(2,3-dimethylbutan-2-yloxy)phenyl]-4-[2-[5-[4-(2,3-dimethylbutan-2-yloxy)phenyl]-2,4-dimethylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,5-dimethylthiophene (CID 20776475) is 2-[4-(2,3-dimethylbutan-2-yloxy)phenyl]-4-[2-[5-[4-(2,3-dimethylbutan-2-yloxy)phenyl]-2,4-dimethylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,5-dimethylthiophene.
What is the SMILES notation for 2-[4-(2,3-dimethylbutan-2-yloxy)phenyl]-4-[2-[5-[4-(2,3-dimethylbutan-2-yloxy)phenyl]-2,4-dimethylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,5-dimethylthiophene?
The canonical SMILES for 2-[4-(2,3-dimethylbutan-2-yloxy)phenyl]-4-[2-[5-[4-(2,3-dimethylbutan-2-yloxy)phenyl]-2,4-dimethylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,5-dimethylthiophene is Cc1sc(-c2ccc(OC(C)(C)C(C)C)cc2)c(C)c1C1=C(c2c(C)sc(-c3ccc(OC(C)(C)C(C)C)cc3)c2C)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of 2-[4-(2,3-dimethylbutan-2-yloxy)phenyl]-4-[2-[5-[4-(2,3-dimethylbutan-2-yloxy)phenyl]-2,4-dimethylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,5-dimethylthiophene?
The InChIKey is JNRGUQJUUBBPPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H46F6O2S2/c1-21(2)37(9,10)48-29-17-13-27(14-18-29)35-23(5)31(25(7)50-35)33-34(40(44,45)41(46,47)39(33,42)43)32-24(6)36(51-26(32)8)28-15-19-30(20-16-28)49-38(11,12)22(3)4/h13-22H,1-12H3.
What are the key properties of 2-[4-(2,3-dimethylbutan-2-yloxy)phenyl]-4-[2-[5-[4-(2,3-dimethylbutan-2-yloxy)phenyl]-2,4-dimethylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,5-dimethylthiophene?
2-[4-(2,3-dimethylbutan-2-yloxy)phenyl]-4-[2-[5-[4-(2,3-dimethylbutan-2-yloxy)phenyl]-2,4-dimethylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,5-dimethylthiophene has a molecular weight of 748.94 g/mol, XLogP of 13.83, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,3-dimethylbutan-2-yloxy)phenyl]-4-[2-[5-[4-(2,3-dimethylbutan-2-yloxy)phenyl]-2,4-dimethylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,5-dimethylthiophene is sourced from PubChem (CID 20776475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).