3-[3,3,4,4,5,5-hexafluoro-2-[2-(2-phenylethynyl)-1-benzothiophen-3-yl]cyclopenten-1-yl]-2-(2-phenylethynyl)-1-benzothiophene

C37H18F6S2 — CID 102354489

IUPAC3-[3,3,4,4,5,5-hexafluoro-2-[2-(2-phenylethynyl)-1-benzothiophen-3-yl]cyclopenten-1-yl]-2-(2-phenylethynyl)-1-benzothiophene
SMILESFC1(F)C(c2c(C#Cc3ccccc3)sc3ccccc23)=C(c2c(C#Cc3ccccc3)sc3ccccc23)C(F)(F)C1(F)F
InChIInChI=1S/C37H18F6S2/c38-35(39)33(31-25-15-7-9-17-27(25)44-29(31)21-19-23-11-3-1-4-12-23)34(36(40,41)37(35,42)43)32-26-16-8-10-18-28(26)45-30(32)22-20-24-13-5-2-6-14-24/h1-18H
InChIKeyDEGDWZXDNYLIEQ-UHFFFAOYSA-N
MW640.67 g/mol
LogP10.75
Rot. Bonds2

About 3-[3,3,4,4,5,5-hexafluoro-2-[2-(2-phenylethynyl)-1-benzothiophen-3-yl]cyclopenten-1-yl]-2-(2-phenylethynyl)-1-benzothiophene

3-[3,3,4,4,5,5-hexafluoro-2-[2-(2-phenylethynyl)-1-benzothiophen-3-yl]cyclopenten-1-yl]-2-(2-phenylethynyl)-1-benzothiophene (PubChem CID 102354489) has the molecular formula C37H18F6S2 and a molecular weight of 640.67 g/mol. Its IUPAC name is 3-[3,3,4,4,5,5-hexafluoro-2-[2-(2-phenylethynyl)-1-benzothiophen-3-yl]cyclopenten-1-yl]-2-(2-phenylethynyl)-1-benzothiophene.

Molecular Properties

Compound Name3-[3,3,4,4,5,5-hexafluoro-2-[2-(2-phenylethynyl)-1-benzothiophen-3-yl]cyclopenten-1-yl]-2-(2-phenylethynyl)-1-benzothiophene
PubChem CID102354489
Molecular FormulaC37H18F6S2
Molecular Weight640.67 g/mol
Exact Mass640.08
IUPAC Name3-[3,3,4,4,5,5-hexafluoro-2-[2-(2-phenylethynyl)-1-benzothiophen-3-yl]cyclopenten-1-yl]-2-(2-phenylethynyl)-1-benzothiophene
SMILESFC1(F)C(c2c(C#Cc3ccccc3)sc3ccccc23)=C(c2c(C#Cc3ccccc3)sc3ccccc23)C(F)(F)C1(F)F
InChIInChI=1S/C37H18F6S2/c38-35(39)33(31-25-15-7-9-17-27(25)44-29(31)21-19-23-11-3-1-4-12-23)34(36(40,41)37(35,42)43)32-26-16-8-10-18-28(26)45-30(32)22-20-24-13-5-2-6-14-24/h1-18H
InChIKeyDEGDWZXDNYLIEQ-UHFFFAOYSA-N
XLogP10.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.67
LogP ≤ 510.75
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'}

Analyze 3-[3,3,4,4,5,5-hexafluoro-2-[2-(2-phenylethynyl)-1-benzothiophen-3-yl]cyclopenten-1-yl]-2-(2-phenylethynyl)-1-benzothiophene with MolForge

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Related Compounds

2-[2-(4-methylphenyl)ethynyl]-3-phenyl-1-benzothiophene
CID 166447525
3-(2-phenylethynyl)-2-[3-(2-phenylethynyl)-1-benzothiophen-2-yl]-1-benzothiophene
CID 11762399
3-[3,3,4,4,5,5-hexafluoro-2-(2-hexyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-hexyl-1-benzothiophene
CID 101397460
2-((1,2-13C2)cyclohexatrienyl)ethynyl(1,2-13C2)cyclohexatriene
CID 150731469
3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-3H-inden-1-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophene
CID 101389196
2-bromo-6-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-3,5-dimethylpyridine
CID 102221499
3,10,13,20-tetrakis(2-phenylethynyl)pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(20),2,4,6,8,10,12,14,16,18-decaene
CID 71519456
2-phenylethynylbenzene;dihydrochloride
CID 174927104
2-phenylethynylbenzene;hydrofluoride
CID 158259923
bis(dibenzothiophene);ethane
CID 143921746
6-(2-phenylethynyl)-3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16,18,20,23-undecaene
CID 135242864
1-butyl-3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methylindole
CID 129295391

Frequently Asked Questions

What is the IUPAC name of 3-[3,3,4,4,5,5-hexafluoro-2-[2-(2-phenylethynyl)-1-benzothiophen-3-yl]cyclopenten-1-yl]-2-(2-phenylethynyl)-1-benzothiophene?
The IUPAC name of 3-[3,3,4,4,5,5-hexafluoro-2-[2-(2-phenylethynyl)-1-benzothiophen-3-yl]cyclopenten-1-yl]-2-(2-phenylethynyl)-1-benzothiophene (CID 102354489) is 3-[3,3,4,4,5,5-hexafluoro-2-[2-(2-phenylethynyl)-1-benzothiophen-3-yl]cyclopenten-1-yl]-2-(2-phenylethynyl)-1-benzothiophene.
What is the SMILES notation for 3-[3,3,4,4,5,5-hexafluoro-2-[2-(2-phenylethynyl)-1-benzothiophen-3-yl]cyclopenten-1-yl]-2-(2-phenylethynyl)-1-benzothiophene?
The canonical SMILES for 3-[3,3,4,4,5,5-hexafluoro-2-[2-(2-phenylethynyl)-1-benzothiophen-3-yl]cyclopenten-1-yl]-2-(2-phenylethynyl)-1-benzothiophene is FC1(F)C(c2c(C#Cc3ccccc3)sc3ccccc23)=C(c2c(C#Cc3ccccc3)sc3ccccc23)C(F)(F)C1(F)F.
What is the InChIKey of 3-[3,3,4,4,5,5-hexafluoro-2-[2-(2-phenylethynyl)-1-benzothiophen-3-yl]cyclopenten-1-yl]-2-(2-phenylethynyl)-1-benzothiophene?
The InChIKey is DEGDWZXDNYLIEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H18F6S2/c38-35(39)33(31-25-15-7-9-17-27(25)44-29(31)21-19-23-11-3-1-4-12-23)34(36(40,41)37(35,42)43)32-26-16-8-10-18-28(26)45-30(32)22-20-24-13-5-2-6-14-24/h1-18H.
What are the key properties of 3-[3,3,4,4,5,5-hexafluoro-2-[2-(2-phenylethynyl)-1-benzothiophen-3-yl]cyclopenten-1-yl]-2-(2-phenylethynyl)-1-benzothiophene?
3-[3,3,4,4,5,5-hexafluoro-2-[2-(2-phenylethynyl)-1-benzothiophen-3-yl]cyclopenten-1-yl]-2-(2-phenylethynyl)-1-benzothiophene has a molecular weight of 640.67 g/mol, XLogP of 10.75, 2 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-(2-phenylethynyl)-1-benzothiophen-3-yl]cyclopenten-1-yl]-2-(2-phenylethynyl)-1-benzothiophene is sourced from PubChem (CID 102354489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).