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

C26H18F6OS2 — CID 102212121

IUPAC2-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-3-methylthiophen-2-yl]cyclopenten-1-yl]-3-methyl-1-benzothiophene
SMILESCOc1ccc(-c2cc(C)c(C3=C(c4sc5ccccc5c4C)C(F)(F)C(F)(F)C3(F)F)s2)cc1
InChIInChI=1S/C26H18F6OS2/c1-13-12-19(15-8-10-16(33-3)11-9-15)35-22(13)20-21(25(29,30)26(31,32)24(20,27)28)23-14(2)17-6-4-5-7-18(17)34-23/h4-12H,1-3H3
InChIKeyCOJDGCBUIZEUFM-UHFFFAOYSA-N
MW524.55 g/mol
LogP9.09
Rot. Bonds4

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

2-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-3-methylthiophen-2-yl]cyclopenten-1-yl]-3-methyl-1-benzothiophene (PubChem CID 102212121) has the molecular formula C26H18F6OS2 and a molecular weight of 524.55 g/mol. Its IUPAC name is 2-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-3-methylthiophen-2-yl]cyclopenten-1-yl]-3-methyl-1-benzothiophene.

Molecular Properties

Compound Name2-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-3-methylthiophen-2-yl]cyclopenten-1-yl]-3-methyl-1-benzothiophene
PubChem CID102212121
Molecular FormulaC26H18F6OS2
Molecular Weight524.55 g/mol
Exact Mass524.07
IUPAC Name2-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-3-methylthiophen-2-yl]cyclopenten-1-yl]-3-methyl-1-benzothiophene
SMILESCOc1ccc(-c2cc(C)c(C3=C(c4sc5ccccc5c4C)C(F)(F)C(F)(F)C3(F)F)s2)cc1
InChIInChI=1S/C26H18F6OS2/c1-13-12-19(15-8-10-16(33-3)11-9-15)35-22(13)20-21(25(29,30)26(31,32)24(20,27)28)23-14(2)17-6-4-5-7-18(17)34-23/h4-12H,1-3H3
InChIKeyCOJDGCBUIZEUFM-UHFFFAOYSA-N
XLogP9.09
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.55
LogP ≤ 59.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-3-(trifluoromethyl)thiophen-2-yl]cyclopenten-1-yl]-5-(4-methoxyphenyl)-3-(trifluoromethyl)thiophene
CID 21044692
2-[3,3,4,4,5,5-hexafluoro-2-(3-methyl-1-benzothiophen-2-yl)cyclopenten-1-yl]-4,6,9-trimethoxy-1-methylbenzo[e][1]benzothiole
CID 102216159
2-(4-methoxyphenyl)-3-(4-methylphenyl)-1-benzothiophene
CID 102299533
3-(3,5-dimethoxyphenyl)-2-(4-methoxyphenyl)-1-benzothiophene
CID 71608240
3-[3,3,4,4,5,5-hexafluoro-2-[2-(4-methoxyphenyl)-5-[4-(4-phenylbuta-1,3-dienyl)phenyl]thiophen-3-yl]cyclopenten-1-yl]-2-(4-methoxyphenyl)-5-[4-(4-phenylbuta-1,3-dienyl)phenyl]thiophene
CID 123942103
4-[3-[2-[2-(4-cyanophenyl)-5-(4-methoxyphenyl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-(4-methoxyphenyl)thiophen-2-yl]benzonitrile
CID 89484002
6-[[3,5-bis[(3,5-dimethoxyphenyl)methoxy]phenoxy]methyl]-2-[2-[6-[[3,5-bis[(3,5-dimethoxyphenyl)methoxy]phenoxy]methyl]-3-methyl-1-benzothiophen-2-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3-methyl-1-benzothiophene
CID 102089181
5-(4-methoxyphenyl)-3-[10-[5-(4-methoxyphenyl)-2-methylthiophen-3-yl]phenanthren-9-yl]-2-methylthiophene
CID 102083532
2,5-bis(3-methoxyphenyl)-3-methylthiophene
CID 123497172
2-(4-methoxyphenyl)-3-(trifluoromethylsulfanyl)-1-benzothiophene
CID 154716120
5-methoxy-2-(3-methyl-1-benzothiophen-2-yl)-3-phenyl-1H-indole
CID 176907996
3-[2-[2,5-bis(4-methoxy-3,5-dimethylphenyl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2,5-bis(4-methoxy-3,5-dimethylphenyl)thiophene
CID 89484146

Frequently Asked Questions

What is the IUPAC name of 2-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-3-methylthiophen-2-yl]cyclopenten-1-yl]-3-methyl-1-benzothiophene?
The IUPAC name of 2-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-3-methylthiophen-2-yl]cyclopenten-1-yl]-3-methyl-1-benzothiophene (CID 102212121) is 2-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-3-methylthiophen-2-yl]cyclopenten-1-yl]-3-methyl-1-benzothiophene.
What is the SMILES notation for 2-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-3-methylthiophen-2-yl]cyclopenten-1-yl]-3-methyl-1-benzothiophene?
The canonical SMILES for 2-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-3-methylthiophen-2-yl]cyclopenten-1-yl]-3-methyl-1-benzothiophene is COc1ccc(-c2cc(C)c(C3=C(c4sc5ccccc5c4C)C(F)(F)C(F)(F)C3(F)F)s2)cc1.
What is the InChIKey of 2-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-3-methylthiophen-2-yl]cyclopenten-1-yl]-3-methyl-1-benzothiophene?
The InChIKey is COJDGCBUIZEUFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F6OS2/c1-13-12-19(15-8-10-16(33-3)11-9-15)35-22(13)20-21(25(29,30)26(31,32)24(20,27)28)23-14(2)17-6-4-5-7-18(17)34-23/h4-12H,1-3H3.
What are the key properties of 2-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-3-methylthiophen-2-yl]cyclopenten-1-yl]-3-methyl-1-benzothiophene?
2-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-3-methylthiophen-2-yl]cyclopenten-1-yl]-3-methyl-1-benzothiophene has a molecular weight of 524.55 g/mol, XLogP of 9.09, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-3-methylthiophen-2-yl]cyclopenten-1-yl]-3-methyl-1-benzothiophene is sourced from PubChem (CID 102212121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).