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

C31H18F6O2S2 — CID 89484128

IUPAC3-[3,3,4,4,5,5-hexafluoro-2-[2-(5-methylthiophen-2-yl)-1-benzofuran-3-yl]cyclopenten-1-yl]-2-(5-methylthiophen-2-yl)-1-benzofuran
SMILESCc1ccc(-c2oc3ccccc3c2C2=C(c3c(-c4ccc(C)s4)oc4ccccc34)C(F)(F)C(F)(F)C2(F)F)s1
InChIInChI=1S/C31H18F6O2S2/c1-15-11-13-21(40-15)27-23(17-7-3-5-9-19(17)38-27)25-26(30(34,35)31(36,37)29(25,32)33)24-18-8-4-6-10-20(18)39-28(24)22-14-12-16(2)41-22/h3-14H,1-2H3
InChIKeyMQMPYUCYJUPCNQ-UHFFFAOYSA-N
MW600.61 g/mol
LogP11.08
Rot. Bonds4

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

3-[3,3,4,4,5,5-hexafluoro-2-[2-(5-methylthiophen-2-yl)-1-benzofuran-3-yl]cyclopenten-1-yl]-2-(5-methylthiophen-2-yl)-1-benzofuran (PubChem CID 89484128) has the molecular formula C31H18F6O2S2 and a molecular weight of 600.61 g/mol. Its IUPAC name is 3-[3,3,4,4,5,5-hexafluoro-2-[2-(5-methylthiophen-2-yl)-1-benzofuran-3-yl]cyclopenten-1-yl]-2-(5-methylthiophen-2-yl)-1-benzofuran.

Molecular Properties

Compound Name3-[3,3,4,4,5,5-hexafluoro-2-[2-(5-methylthiophen-2-yl)-1-benzofuran-3-yl]cyclopenten-1-yl]-2-(5-methylthiophen-2-yl)-1-benzofuran
PubChem CID89484128
Molecular FormulaC31H18F6O2S2
Molecular Weight600.61 g/mol
Exact Mass600.07
IUPAC Name3-[3,3,4,4,5,5-hexafluoro-2-[2-(5-methylthiophen-2-yl)-1-benzofuran-3-yl]cyclopenten-1-yl]-2-(5-methylthiophen-2-yl)-1-benzofuran
SMILESCc1ccc(-c2oc3ccccc3c2C2=C(c3c(-c4ccc(C)s4)oc4ccccc34)C(F)(F)C(F)(F)C2(F)F)s1
InChIInChI=1S/C31H18F6O2S2/c1-15-11-13-21(40-15)27-23(17-7-3-5-9-19(17)38-27)25-26(30(34,35)31(36,37)29(25,32)33)24-18-8-4-6-10-20(18)39-28(24)22-14-12-16(2)41-22/h3-14H,1-2H3
InChIKeyMQMPYUCYJUPCNQ-UHFFFAOYSA-N
XLogP11.08
TPSA26.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.61
LogP ≤ 511.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[3,3,4,4,5,5-hexafluoro-2-[2-(5-methylthiophen-2-yl)-1-benzofuran-3-yl]cyclopenten-1-yl]-2-(5-methylthiophen-2-yl)-1-benzofuran with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3,3,4,4,5,5-hexafluoro-2-[2-(5-methylthiophen-2-yl)-1-benzofuran-3-yl]cyclopenten-1-yl]-2-(5-methylthiophen-2-yl)-1-benzofuran?
The IUPAC name of 3-[3,3,4,4,5,5-hexafluoro-2-[2-(5-methylthiophen-2-yl)-1-benzofuran-3-yl]cyclopenten-1-yl]-2-(5-methylthiophen-2-yl)-1-benzofuran (CID 89484128) is 3-[3,3,4,4,5,5-hexafluoro-2-[2-(5-methylthiophen-2-yl)-1-benzofuran-3-yl]cyclopenten-1-yl]-2-(5-methylthiophen-2-yl)-1-benzofuran.
What is the SMILES notation for 3-[3,3,4,4,5,5-hexafluoro-2-[2-(5-methylthiophen-2-yl)-1-benzofuran-3-yl]cyclopenten-1-yl]-2-(5-methylthiophen-2-yl)-1-benzofuran?
The canonical SMILES for 3-[3,3,4,4,5,5-hexafluoro-2-[2-(5-methylthiophen-2-yl)-1-benzofuran-3-yl]cyclopenten-1-yl]-2-(5-methylthiophen-2-yl)-1-benzofuran is Cc1ccc(-c2oc3ccccc3c2C2=C(c3c(-c4ccc(C)s4)oc4ccccc34)C(F)(F)C(F)(F)C2(F)F)s1.
What is the InChIKey of 3-[3,3,4,4,5,5-hexafluoro-2-[2-(5-methylthiophen-2-yl)-1-benzofuran-3-yl]cyclopenten-1-yl]-2-(5-methylthiophen-2-yl)-1-benzofuran?
The InChIKey is MQMPYUCYJUPCNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H18F6O2S2/c1-15-11-13-21(40-15)27-23(17-7-3-5-9-19(17)38-27)25-26(30(34,35)31(36,37)29(25,32)33)24-18-8-4-6-10-20(18)39-28(24)22-14-12-16(2)41-22/h3-14H,1-2H3.
What are the key properties of 3-[3,3,4,4,5,5-hexafluoro-2-[2-(5-methylthiophen-2-yl)-1-benzofuran-3-yl]cyclopenten-1-yl]-2-(5-methylthiophen-2-yl)-1-benzofuran?
3-[3,3,4,4,5,5-hexafluoro-2-[2-(5-methylthiophen-2-yl)-1-benzofuran-3-yl]cyclopenten-1-yl]-2-(5-methylthiophen-2-yl)-1-benzofuran has a molecular weight of 600.61 g/mol, XLogP of 11.08, 4 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-[2-(5-methylthiophen-2-yl)-1-benzofuran-3-yl]cyclopenten-1-yl]-2-(5-methylthiophen-2-yl)-1-benzofuran is sourced from PubChem (CID 89484128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).