[6-acetyloxy-3-[2-[2,5-bis(5-tert-butylthiophen-2-yl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-(4-tert-butylphenyl)-1-benzofuran-5-yl] acetate

C47H44F6O5S3 — CID 158239943

IUPAC[6-acetyloxy-3-[2-[2,5-bis(5-tert-butylthiophen-2-yl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-(4-tert-butylphenyl)-1-benzofuran-5-yl] acetate
SMILESCC(=O)Oc1cc2oc(-c3ccc(C(C)(C)C)cc3)c(C3=C(c4cc(-c5ccc(C(C)(C)C)s5)sc4-c4ccc(C(C)(C)C)s4)C(F)(F)C(F)(F)C3(F)F)c2cc1OC(C)=O
InChIInChI=1S/C47H44F6O5S3/c1-23(54)56-30-20-27-29(22-31(30)57-24(2)55)58-40(25-12-14-26(15-13-25)42(3,4)5)37(27)39-38(45(48,49)47(52,53)46(39,50)51)28-21-34(32-16-18-35(59-32)43(6,7)8)61-41(28)33-17-19-36(60-33)44(9,10)11/h12-22H,1-11H3
InChIKeyGFKPFOOHRLKECB-UHFFFAOYSA-N
MW899.05 g/mol
LogP15.19
Rot. Bonds7

About [6-acetyloxy-3-[2-[2,5-bis(5-tert-butylthiophen-2-yl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-(4-tert-butylphenyl)-1-benzofuran-5-yl] acetate

[6-acetyloxy-3-[2-[2,5-bis(5-tert-butylthiophen-2-yl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-(4-tert-butylphenyl)-1-benzofuran-5-yl] acetate (PubChem CID 158239943) has the molecular formula C47H44F6O5S3 and a molecular weight of 899.05 g/mol. Its IUPAC name is [6-acetyloxy-3-[2-[2,5-bis(5-tert-butylthiophen-2-yl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-(4-tert-butylphenyl)-1-benzofuran-5-yl] acetate.

Molecular Properties

Compound Name[6-acetyloxy-3-[2-[2,5-bis(5-tert-butylthiophen-2-yl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-(4-tert-butylphenyl)-1-benzofuran-5-yl] acetate
PubChem CID158239943
Molecular FormulaC47H44F6O5S3
Molecular Weight899.05 g/mol
Exact Mass898.23
IUPAC Name[6-acetyloxy-3-[2-[2,5-bis(5-tert-butylthiophen-2-yl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-(4-tert-butylphenyl)-1-benzofuran-5-yl] acetate
SMILESCC(=O)Oc1cc2oc(-c3ccc(C(C)(C)C)cc3)c(C3=C(c4cc(-c5ccc(C(C)(C)C)s5)sc4-c4ccc(C(C)(C)C)s4)C(F)(F)C(F)(F)C3(F)F)c2cc1OC(C)=O
InChIInChI=1S/C47H44F6O5S3/c1-23(54)56-30-20-27-29(22-31(30)57-24(2)55)58-40(25-12-14-26(15-13-25)42(3,4)5)37(27)39-38(45(48,49)47(52,53)46(39,50)51)28-21-34(32-16-18-35(59-32)43(6,7)8)61-41(28)33-17-19-36(60-33)44(9,10)11/h12-22H,1-11H3
InChIKeyGFKPFOOHRLKECB-UHFFFAOYSA-N
XLogP15.19
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500899.05
LogP ≤ 515.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-acetyloxy-3-[2-[2,5-bis(5-tert-butylthiophen-2-yl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-(4-tert-butylphenyl)-1-benzofuran-5-yl] acetate?
The IUPAC name of [6-acetyloxy-3-[2-[2,5-bis(5-tert-butylthiophen-2-yl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-(4-tert-butylphenyl)-1-benzofuran-5-yl] acetate (CID 158239943) is [6-acetyloxy-3-[2-[2,5-bis(5-tert-butylthiophen-2-yl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-(4-tert-butylphenyl)-1-benzofuran-5-yl] acetate.
What is the SMILES notation for [6-acetyloxy-3-[2-[2,5-bis(5-tert-butylthiophen-2-yl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-(4-tert-butylphenyl)-1-benzofuran-5-yl] acetate?
The canonical SMILES for [6-acetyloxy-3-[2-[2,5-bis(5-tert-butylthiophen-2-yl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-(4-tert-butylphenyl)-1-benzofuran-5-yl] acetate is CC(=O)Oc1cc2oc(-c3ccc(C(C)(C)C)cc3)c(C3=C(c4cc(-c5ccc(C(C)(C)C)s5)sc4-c4ccc(C(C)(C)C)s4)C(F)(F)C(F)(F)C3(F)F)c2cc1OC(C)=O.
What is the InChIKey of [6-acetyloxy-3-[2-[2,5-bis(5-tert-butylthiophen-2-yl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-(4-tert-butylphenyl)-1-benzofuran-5-yl] acetate?
The InChIKey is GFKPFOOHRLKECB-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H44F6O5S3/c1-23(54)56-30-20-27-29(22-31(30)57-24(2)55)58-40(25-12-14-26(15-13-25)42(3,4)5)37(27)39-38(45(48,49)47(52,53)46(39,50)51)28-21-34(32-16-18-35(59-32)43(6,7)8)61-41(28)33-17-19-36(60-33)44(9,10)11/h12-22H,1-11H3.
What are the key properties of [6-acetyloxy-3-[2-[2,5-bis(5-tert-butylthiophen-2-yl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-(4-tert-butylphenyl)-1-benzofuran-5-yl] acetate?
[6-acetyloxy-3-[2-[2,5-bis(5-tert-butylthiophen-2-yl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-(4-tert-butylphenyl)-1-benzofuran-5-yl] acetate has a molecular weight of 899.05 g/mol, XLogP of 15.19, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-acetyloxy-3-[2-[2,5-bis(5-tert-butylthiophen-2-yl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-(4-tert-butylphenyl)-1-benzofuran-5-yl] acetate is sourced from PubChem (CID 158239943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).