3-[3,3,4,4,5,5-hexafluoro-2-(5-phenyl-2-propan-2-yloxythiophen-3-yl)cyclopenten-1-yl]-5-phenyl-2-propan-2-yloxythiophene

C31H26F6O2S2 — CID 10864985

IUPAC3-[3,3,4,4,5,5-hexafluoro-2-(5-phenyl-2-propan-2-yloxythiophen-3-yl)cyclopenten-1-yl]-5-phenyl-2-propan-2-yloxythiophene
SMILESCC(C)Oc1sc(-c2ccccc2)cc1C1=C(c2cc(-c3ccccc3)sc2OC(C)C)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C31H26F6O2S2/c1-17(2)38-27-21(15-23(40-27)19-11-7-5-8-12-19)25-26(30(34,35)31(36,37)29(25,32)33)22-16-24(20-13-9-6-10-14-20)41-28(22)39-18(3)4/h5-18H,1-4H3
InChIKeyJTQMWPACARWINI-UHFFFAOYSA-N
MW608.67 g/mol
LogP10.55
Rot. Bonds8

About 3-[3,3,4,4,5,5-hexafluoro-2-(5-phenyl-2-propan-2-yloxythiophen-3-yl)cyclopenten-1-yl]-5-phenyl-2-propan-2-yloxythiophene

3-[3,3,4,4,5,5-hexafluoro-2-(5-phenyl-2-propan-2-yloxythiophen-3-yl)cyclopenten-1-yl]-5-phenyl-2-propan-2-yloxythiophene (PubChem CID 10864985) has the molecular formula C31H26F6O2S2 and a molecular weight of 608.67 g/mol. Its IUPAC name is 3-[3,3,4,4,5,5-hexafluoro-2-(5-phenyl-2-propan-2-yloxythiophen-3-yl)cyclopenten-1-yl]-5-phenyl-2-propan-2-yloxythiophene.

Molecular Properties

Compound Name3-[3,3,4,4,5,5-hexafluoro-2-(5-phenyl-2-propan-2-yloxythiophen-3-yl)cyclopenten-1-yl]-5-phenyl-2-propan-2-yloxythiophene
PubChem CID10864985
Molecular FormulaC31H26F6O2S2
Molecular Weight608.67 g/mol
Exact Mass608.13
IUPAC Name3-[3,3,4,4,5,5-hexafluoro-2-(5-phenyl-2-propan-2-yloxythiophen-3-yl)cyclopenten-1-yl]-5-phenyl-2-propan-2-yloxythiophene
SMILESCC(C)Oc1sc(-c2ccccc2)cc1C1=C(c2cc(-c3ccccc3)sc2OC(C)C)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C31H26F6O2S2/c1-17(2)38-27-21(15-23(40-27)19-11-7-5-8-12-19)25-26(30(34,35)31(36,37)29(25,32)33)22-16-24(20-13-9-6-10-14-20)41-28(22)39-18(3)4/h5-18H,1-4H3
InChIKeyJTQMWPACARWINI-UHFFFAOYSA-N
XLogP10.55
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.67
LogP ≤ 510.55
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 3-[3,3,4,4,5,5-hexafluoro-2-(5-phenyl-2-propan-2-yloxythiophen-3-yl)cyclopenten-1-yl]-5-phenyl-2-propan-2-yloxythiophene?
The IUPAC name of 3-[3,3,4,4,5,5-hexafluoro-2-(5-phenyl-2-propan-2-yloxythiophen-3-yl)cyclopenten-1-yl]-5-phenyl-2-propan-2-yloxythiophene (CID 10864985) is 3-[3,3,4,4,5,5-hexafluoro-2-(5-phenyl-2-propan-2-yloxythiophen-3-yl)cyclopenten-1-yl]-5-phenyl-2-propan-2-yloxythiophene.
What is the SMILES notation for 3-[3,3,4,4,5,5-hexafluoro-2-(5-phenyl-2-propan-2-yloxythiophen-3-yl)cyclopenten-1-yl]-5-phenyl-2-propan-2-yloxythiophene?
The canonical SMILES for 3-[3,3,4,4,5,5-hexafluoro-2-(5-phenyl-2-propan-2-yloxythiophen-3-yl)cyclopenten-1-yl]-5-phenyl-2-propan-2-yloxythiophene is CC(C)Oc1sc(-c2ccccc2)cc1C1=C(c2cc(-c3ccccc3)sc2OC(C)C)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of 3-[3,3,4,4,5,5-hexafluoro-2-(5-phenyl-2-propan-2-yloxythiophen-3-yl)cyclopenten-1-yl]-5-phenyl-2-propan-2-yloxythiophene?
The InChIKey is JTQMWPACARWINI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F6O2S2/c1-17(2)38-27-21(15-23(40-27)19-11-7-5-8-12-19)25-26(30(34,35)31(36,37)29(25,32)33)22-16-24(20-13-9-6-10-14-20)41-28(22)39-18(3)4/h5-18H,1-4H3.
What are the key properties of 3-[3,3,4,4,5,5-hexafluoro-2-(5-phenyl-2-propan-2-yloxythiophen-3-yl)cyclopenten-1-yl]-5-phenyl-2-propan-2-yloxythiophene?
3-[3,3,4,4,5,5-hexafluoro-2-(5-phenyl-2-propan-2-yloxythiophen-3-yl)cyclopenten-1-yl]-5-phenyl-2-propan-2-yloxythiophene has a molecular weight of 608.67 g/mol, XLogP of 10.55, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,3,4,4,5,5-hexafluoro-2-(5-phenyl-2-propan-2-yloxythiophen-3-yl)cyclopenten-1-yl]-5-phenyl-2-propan-2-yloxythiophene is sourced from PubChem (CID 10864985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).