3-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-4-methylthiophen-2-yl]cyclopenten-1-yl]-5-(4-methoxyphenyl)-2-methylthiophene

C29H22F6O2S2 — CID 5242692

IUPAC3-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-4-methylthiophen-2-yl]cyclopenten-1-yl]-5-(4-methoxyphenyl)-2-methylthiophene
SMILESCOc1ccc(-c2cc(C3=C(c4cc(C)c(-c5ccc(OC)cc5)s4)C(F)(F)C(F)(F)C3(F)F)c(C)s2)cc1
InChIInChI=1S/C29H22F6O2S2/c1-15-13-23(39-26(15)18-7-11-20(37-4)12-8-18)25-24(27(30,31)29(34,35)28(25,32)33)21-14-22(38-16(21)2)17-5-9-19(36-3)10-6-17/h5-14H,1-4H3
InChIKeyZUJRASWFJZIXOQ-UHFFFAOYSA-N
MW580.62 g/mol
LogP9.61
Rot. Bonds6

About 3-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-4-methylthiophen-2-yl]cyclopenten-1-yl]-5-(4-methoxyphenyl)-2-methylthiophene

3-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-4-methylthiophen-2-yl]cyclopenten-1-yl]-5-(4-methoxyphenyl)-2-methylthiophene (PubChem CID 5242692) has the molecular formula C29H22F6O2S2 and a molecular weight of 580.62 g/mol. Its IUPAC name is 3-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-4-methylthiophen-2-yl]cyclopenten-1-yl]-5-(4-methoxyphenyl)-2-methylthiophene.

Molecular Properties

Compound Name3-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-4-methylthiophen-2-yl]cyclopenten-1-yl]-5-(4-methoxyphenyl)-2-methylthiophene
PubChem CID5242692
Molecular FormulaC29H22F6O2S2
Molecular Weight580.62 g/mol
Exact Mass580.10
IUPAC Name3-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-4-methylthiophen-2-yl]cyclopenten-1-yl]-5-(4-methoxyphenyl)-2-methylthiophene
SMILESCOc1ccc(-c2cc(C3=C(c4cc(C)c(-c5ccc(OC)cc5)s4)C(F)(F)C(F)(F)C3(F)F)c(C)s2)cc1
InChIInChI=1S/C29H22F6O2S2/c1-15-13-23(39-26(15)18-7-11-20(37-4)12-8-18)25-24(27(30,31)29(34,35)28(25,32)33)21-14-22(38-16(21)2)17-5-9-19(36-3)10-6-17/h5-14H,1-4H3
InChIKeyZUJRASWFJZIXOQ-UHFFFAOYSA-N
XLogP9.61
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.62
LogP ≤ 59.61
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-(4-methoxyphenyl)-4-methylthiophen-2-yl]cyclopenten-1-yl]-5-(4-methoxyphenyl)-2-methylthiophene?
The IUPAC name of 3-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-4-methylthiophen-2-yl]cyclopenten-1-yl]-5-(4-methoxyphenyl)-2-methylthiophene (CID 5242692) is 3-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-4-methylthiophen-2-yl]cyclopenten-1-yl]-5-(4-methoxyphenyl)-2-methylthiophene.
What is the SMILES notation for 3-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-4-methylthiophen-2-yl]cyclopenten-1-yl]-5-(4-methoxyphenyl)-2-methylthiophene?
The canonical SMILES for 3-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-4-methylthiophen-2-yl]cyclopenten-1-yl]-5-(4-methoxyphenyl)-2-methylthiophene is COc1ccc(-c2cc(C3=C(c4cc(C)c(-c5ccc(OC)cc5)s4)C(F)(F)C(F)(F)C3(F)F)c(C)s2)cc1.
What is the InChIKey of 3-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-4-methylthiophen-2-yl]cyclopenten-1-yl]-5-(4-methoxyphenyl)-2-methylthiophene?
The InChIKey is ZUJRASWFJZIXOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F6O2S2/c1-15-13-23(39-26(15)18-7-11-20(37-4)12-8-18)25-24(27(30,31)29(34,35)28(25,32)33)21-14-22(38-16(21)2)17-5-9-19(36-3)10-6-17/h5-14H,1-4H3.
What are the key properties of 3-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-4-methylthiophen-2-yl]cyclopenten-1-yl]-5-(4-methoxyphenyl)-2-methylthiophene?
3-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-4-methylthiophen-2-yl]cyclopenten-1-yl]-5-(4-methoxyphenyl)-2-methylthiophene has a molecular weight of 580.62 g/mol, XLogP of 9.61, 6 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-(4-methoxyphenyl)-4-methylthiophen-2-yl]cyclopenten-1-yl]-5-(4-methoxyphenyl)-2-methylthiophene is sourced from PubChem (CID 5242692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).