1-[4-[4-[2-[5-(4-acetylphenyl)-2-(4-tert-butylphenyl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-(4-tert-butylphenyl)thiophen-2-yl]phenyl]ethanone

C49H42F6O2S2 — CID 89483969

IUPAC1-[4-[4-[2-[5-(4-acetylphenyl)-2-(4-tert-butylphenyl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-(4-tert-butylphenyl)thiophen-2-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(-c2cc(C3=C(c4cc(-c5ccc(C(C)=O)cc5)sc4-c4ccc(C(C)(C)C)cc4)C(F)(F)C(F)(F)C3(F)F)c(-c3ccc(C(C)(C)C)cc3)s2)cc1
InChIInChI=1S/C49H42F6O2S2/c1-27(56)29-9-13-31(14-10-29)39-25-37(43(58-39)33-17-21-35(22-18-33)45(3,4)5)41-42(48(52,53)49(54,55)47(41,50)51)38-26-40(32-15-11-30(12-16-32)28(2)57)59-44(38)34-19-23-36(24-20-34)46(6,7)8/h9-26H,1-8H3
InChIKeyQJGDUTAJLWSFPU-UHFFFAOYSA-N
MW841.00 g/mol
LogP15.31
Rot. Bonds8

About 1-[4-[4-[2-[5-(4-acetylphenyl)-2-(4-tert-butylphenyl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-(4-tert-butylphenyl)thiophen-2-yl]phenyl]ethanone

1-[4-[4-[2-[5-(4-acetylphenyl)-2-(4-tert-butylphenyl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-(4-tert-butylphenyl)thiophen-2-yl]phenyl]ethanone (PubChem CID 89483969) has the molecular formula C49H42F6O2S2 and a molecular weight of 841.00 g/mol. Its IUPAC name is 1-[4-[4-[2-[5-(4-acetylphenyl)-2-(4-tert-butylphenyl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-(4-tert-butylphenyl)thiophen-2-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[2-[5-(4-acetylphenyl)-2-(4-tert-butylphenyl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-(4-tert-butylphenyl)thiophen-2-yl]phenyl]ethanone
PubChem CID89483969
Molecular FormulaC49H42F6O2S2
Molecular Weight841.00 g/mol
Exact Mass840.25
IUPAC Name1-[4-[4-[2-[5-(4-acetylphenyl)-2-(4-tert-butylphenyl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-(4-tert-butylphenyl)thiophen-2-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(-c2cc(C3=C(c4cc(-c5ccc(C(C)=O)cc5)sc4-c4ccc(C(C)(C)C)cc4)C(F)(F)C(F)(F)C3(F)F)c(-c3ccc(C(C)(C)C)cc3)s2)cc1
InChIInChI=1S/C49H42F6O2S2/c1-27(56)29-9-13-31(14-10-29)39-25-37(43(58-39)33-17-21-35(22-18-33)45(3,4)5)41-42(48(52,53)49(54,55)47(41,50)51)38-26-40(32-15-11-30(12-16-32)28(2)57)59-44(38)34-19-23-36(24-20-34)46(6,7)8/h9-26H,1-8H3
InChIKeyQJGDUTAJLWSFPU-UHFFFAOYSA-N
XLogP15.31
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.00
LogP ≤ 515.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[4-[4-[2-[5-(4-acetylphenyl)-2-(4-tert-butylphenyl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-(4-tert-butylphenyl)thiophen-2-yl]phenyl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[2-[5-(4-acetylphenyl)-2-(4-tert-butylphenyl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-(4-tert-butylphenyl)thiophen-2-yl]phenyl]ethanone?
The IUPAC name of 1-[4-[4-[2-[5-(4-acetylphenyl)-2-(4-tert-butylphenyl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-(4-tert-butylphenyl)thiophen-2-yl]phenyl]ethanone (CID 89483969) is 1-[4-[4-[2-[5-(4-acetylphenyl)-2-(4-tert-butylphenyl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-(4-tert-butylphenyl)thiophen-2-yl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[4-[2-[5-(4-acetylphenyl)-2-(4-tert-butylphenyl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-(4-tert-butylphenyl)thiophen-2-yl]phenyl]ethanone?
The canonical SMILES for 1-[4-[4-[2-[5-(4-acetylphenyl)-2-(4-tert-butylphenyl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-(4-tert-butylphenyl)thiophen-2-yl]phenyl]ethanone is CC(=O)c1ccc(-c2cc(C3=C(c4cc(-c5ccc(C(C)=O)cc5)sc4-c4ccc(C(C)(C)C)cc4)C(F)(F)C(F)(F)C3(F)F)c(-c3ccc(C(C)(C)C)cc3)s2)cc1.
What is the InChIKey of 1-[4-[4-[2-[5-(4-acetylphenyl)-2-(4-tert-butylphenyl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-(4-tert-butylphenyl)thiophen-2-yl]phenyl]ethanone?
The InChIKey is QJGDUTAJLWSFPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H42F6O2S2/c1-27(56)29-9-13-31(14-10-29)39-25-37(43(58-39)33-17-21-35(22-18-33)45(3,4)5)41-42(48(52,53)49(54,55)47(41,50)51)38-26-40(32-15-11-30(12-16-32)28(2)57)59-44(38)34-19-23-36(24-20-34)46(6,7)8/h9-26H,1-8H3.
What are the key properties of 1-[4-[4-[2-[5-(4-acetylphenyl)-2-(4-tert-butylphenyl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-(4-tert-butylphenyl)thiophen-2-yl]phenyl]ethanone?
1-[4-[4-[2-[5-(4-acetylphenyl)-2-(4-tert-butylphenyl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-(4-tert-butylphenyl)thiophen-2-yl]phenyl]ethanone has a molecular weight of 841.00 g/mol, XLogP of 15.31, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[2-[5-(4-acetylphenyl)-2-(4-tert-butylphenyl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-(4-tert-butylphenyl)thiophen-2-yl]phenyl]ethanone is sourced from PubChem (CID 89483969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).