3-[3,3,4,4,5,5-hexafluoro-2-(2-pent-1-ynyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-2-pent-1-ynyl-5-phenylthiophene

C35H26F6S2 — CID 102354487

IUPAC3-[3,3,4,4,5,5-hexafluoro-2-(2-pent-1-ynyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-2-pent-1-ynyl-5-phenylthiophene
SMILESCCCC#Cc1sc(-c2ccccc2)cc1C1=C(c2cc(-c3ccccc3)sc2C#CCCC)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C35H26F6S2/c1-3-5-9-19-27-25(21-29(42-27)23-15-11-7-12-16-23)31-32(34(38,39)35(40,41)33(31,36)37)26-22-30(24-17-13-8-14-18-24)43-28(26)20-10-6-4-2/h7-8,11-18,21-22H,3-6H2,1-2H3
InChIKeyPTQCFIZEKHEOFP-UHFFFAOYSA-N
MW624.71 g/mol
LogP11.28
Rot. Bonds6

About 3-[3,3,4,4,5,5-hexafluoro-2-(2-pent-1-ynyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-2-pent-1-ynyl-5-phenylthiophene

3-[3,3,4,4,5,5-hexafluoro-2-(2-pent-1-ynyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-2-pent-1-ynyl-5-phenylthiophene (PubChem CID 102354487) has the molecular formula C35H26F6S2 and a molecular weight of 624.71 g/mol. Its IUPAC name is 3-[3,3,4,4,5,5-hexafluoro-2-(2-pent-1-ynyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-2-pent-1-ynyl-5-phenylthiophene.

Molecular Properties

Compound Name3-[3,3,4,4,5,5-hexafluoro-2-(2-pent-1-ynyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-2-pent-1-ynyl-5-phenylthiophene
PubChem CID102354487
Molecular FormulaC35H26F6S2
Molecular Weight624.71 g/mol
Exact Mass624.14
IUPAC Name3-[3,3,4,4,5,5-hexafluoro-2-(2-pent-1-ynyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-2-pent-1-ynyl-5-phenylthiophene
SMILESCCCC#Cc1sc(-c2ccccc2)cc1C1=C(c2cc(-c3ccccc3)sc2C#CCCC)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C35H26F6S2/c1-3-5-9-19-27-25(21-29(42-27)23-15-11-7-12-16-23)31-32(34(38,39)35(40,41)33(31,36)37)26-22-30(24-17-13-8-14-18-24)43-28(26)20-10-6-4-2/h7-8,11-18,21-22H,3-6H2,1-2H3
InChIKeyPTQCFIZEKHEOFP-UHFFFAOYSA-N
XLogP11.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.71
LogP ≤ 511.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-heptan-4-yl-3-[3,3,4,4,5,5-hexafluoro-2-(2-heptan-4-yl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-5-phenylthiophene
CID 102200911
2-ethoxy-3-[2-(2-ethoxy-5-phenylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-phenylthiophene
CID 11017310
3-[3,3,4,4,5,5-hexafluoro-2-[5-[5-[5-[5-[5-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-methylthiophen-3-yl]cyclopenten-1-yl]-2-methyl-5-phenylthiophene
CID 102279973
5-[4-(2,4-diphenylphenyl)phenyl]-3-[2-[5-[4-(2,4-diphenylphenyl)phenyl]-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-methylthiophene
CID 134393777
triethyl-[3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-5-phenylthiophen-2-yl]silane
CID 156711255
2,5-diethynyl-3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-4-methylthiophene
CID 102497315
2-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]pyridine
CID 102162968
2-[3,3,4,4,5,5-hexafluoro-2-(3-methyl-5-phenylthiophen-2-yl)cyclopenten-1-yl]-3-methyl-5-phenylthiophene
CID 101101183
2-[[3-[2-[2-(2,2-dicyanoethenyl)-5-phenylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-phenylthiophen-2-yl]methylidene]propanedinitrile
CID 177431581
3-[3,3,4,4,5,5-hexafluoro-2-[2-(trifluoromethyl)phenyl]cyclopenten-1-yl]-2-methyl-5-phenylthiophene
CID 102577266
1-pent-1-ynyl-3-phenylbenzene
CID 177471629
[3-[3,3,4,4,5,5-hexafluoro-2-(5-phenyl-2-propan-2-ylthiophen-3-yl)cyclopenten-1-yl]-5-phenylthiophen-2-yl]-trimethylsilane
CID 156711257

Frequently Asked Questions

What is the IUPAC name of 3-[3,3,4,4,5,5-hexafluoro-2-(2-pent-1-ynyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-2-pent-1-ynyl-5-phenylthiophene?
The IUPAC name of 3-[3,3,4,4,5,5-hexafluoro-2-(2-pent-1-ynyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-2-pent-1-ynyl-5-phenylthiophene (CID 102354487) is 3-[3,3,4,4,5,5-hexafluoro-2-(2-pent-1-ynyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-2-pent-1-ynyl-5-phenylthiophene.
What is the SMILES notation for 3-[3,3,4,4,5,5-hexafluoro-2-(2-pent-1-ynyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-2-pent-1-ynyl-5-phenylthiophene?
The canonical SMILES for 3-[3,3,4,4,5,5-hexafluoro-2-(2-pent-1-ynyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-2-pent-1-ynyl-5-phenylthiophene is CCCC#Cc1sc(-c2ccccc2)cc1C1=C(c2cc(-c3ccccc3)sc2C#CCCC)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of 3-[3,3,4,4,5,5-hexafluoro-2-(2-pent-1-ynyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-2-pent-1-ynyl-5-phenylthiophene?
The InChIKey is PTQCFIZEKHEOFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H26F6S2/c1-3-5-9-19-27-25(21-29(42-27)23-15-11-7-12-16-23)31-32(34(38,39)35(40,41)33(31,36)37)26-22-30(24-17-13-8-14-18-24)43-28(26)20-10-6-4-2/h7-8,11-18,21-22H,3-6H2,1-2H3.
What are the key properties of 3-[3,3,4,4,5,5-hexafluoro-2-(2-pent-1-ynyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-2-pent-1-ynyl-5-phenylthiophene?
3-[3,3,4,4,5,5-hexafluoro-2-(2-pent-1-ynyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-2-pent-1-ynyl-5-phenylthiophene has a molecular weight of 624.71 g/mol, XLogP of 11.28, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,3,4,4,5,5-hexafluoro-2-(2-pent-1-ynyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-2-pent-1-ynyl-5-phenylthiophene is sourced from PubChem (CID 102354487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).