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

C61H68F8O2S2 — CID 91096420

IUPAC5-[3-fluoro-4-(4-undecoxyphenyl)phenyl]-3-[3,3,4,4,5,5-hexafluoro-2-[5-[3-fluoro-4-(4-undecoxyphenyl)phenyl]-2-methylthiophen-3-yl]cyclopenten-1-yl]-2-methylthiophene
SMILESCCCCCCCCCCCOc1ccc(-c2ccc(-c3cc(C4=C(c5cc(-c6ccc(-c7ccc(OCCCCCCCCCCC)cc7)c(F)c6)sc5C)C(F)(F)C(F)(F)C4(F)F)c(C)s3)cc2F)cc1
InChIInChI=1S/C61H68F8O2S2/c1-5-7-9-11-13-15-17-19-21-35-70-47-29-23-43(24-30-47)49-33-27-45(37-53(49)62)55-39-51(41(3)72-55)57-58(60(66,67)61(68,69)59(57,64)65)52-40-56(73-42(52)4)46-28-34-50(54(63)38-46)44-25-31-48(32-26-44)71-36-22-20-18-16-14-12-10-8-6-2/h23-34,37-40H,5-22,35-36H2,1-4H3
InChIKeyAQJOKDQMBYRMNV-UHFFFAOYSA-N
MW1049.33 g/mol
LogP21.02
Rot. Bonds28

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

5-[3-fluoro-4-(4-undecoxyphenyl)phenyl]-3-[3,3,4,4,5,5-hexafluoro-2-[5-[3-fluoro-4-(4-undecoxyphenyl)phenyl]-2-methylthiophen-3-yl]cyclopenten-1-yl]-2-methylthiophene (PubChem CID 91096420) has the molecular formula C61H68F8O2S2 and a molecular weight of 1049.33 g/mol. Its IUPAC name is 5-[3-fluoro-4-(4-undecoxyphenyl)phenyl]-3-[3,3,4,4,5,5-hexafluoro-2-[5-[3-fluoro-4-(4-undecoxyphenyl)phenyl]-2-methylthiophen-3-yl]cyclopenten-1-yl]-2-methylthiophene.

Molecular Properties

Compound Name5-[3-fluoro-4-(4-undecoxyphenyl)phenyl]-3-[3,3,4,4,5,5-hexafluoro-2-[5-[3-fluoro-4-(4-undecoxyphenyl)phenyl]-2-methylthiophen-3-yl]cyclopenten-1-yl]-2-methylthiophene
PubChem CID91096420
Molecular FormulaC61H68F8O2S2
Molecular Weight1049.33 g/mol
Exact Mass1048.45
IUPAC Name5-[3-fluoro-4-(4-undecoxyphenyl)phenyl]-3-[3,3,4,4,5,5-hexafluoro-2-[5-[3-fluoro-4-(4-undecoxyphenyl)phenyl]-2-methylthiophen-3-yl]cyclopenten-1-yl]-2-methylthiophene
SMILESCCCCCCCCCCCOc1ccc(-c2ccc(-c3cc(C4=C(c5cc(-c6ccc(-c7ccc(OCCCCCCCCCCC)cc7)c(F)c6)sc5C)C(F)(F)C(F)(F)C4(F)F)c(C)s3)cc2F)cc1
InChIInChI=1S/C61H68F8O2S2/c1-5-7-9-11-13-15-17-19-21-35-70-47-29-23-43(24-30-47)49-33-27-45(37-53(49)62)55-39-51(41(3)72-55)57-58(60(66,67)61(68,69)59(57,64)65)52-40-56(73-42(52)4)46-28-34-50(54(63)38-46)44-25-31-48(32-26-44)71-36-22-20-18-16-14-12-10-8-6-2/h23-34,37-40H,5-22,35-36H2,1-4H3
InChIKeyAQJOKDQMBYRMNV-UHFFFAOYSA-N
XLogP21.02
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds28
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001049.33
LogP ≤ 521.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[3-fluoro-4-(4-undecoxyphenyl)phenyl]-3-[3,3,4,4,5,5-hexafluoro-2-[5-[3-fluoro-4-(4-undecoxyphenyl)phenyl]-2-methylthiophen-3-yl]cyclopenten-1-yl]-2-methylthiophene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-fluoro-4-(4-undecoxyphenyl)phenyl]-3-[3,3,4,4,5,5-hexafluoro-2-[5-[3-fluoro-4-(4-undecoxyphenyl)phenyl]-2-methylthiophen-3-yl]cyclopenten-1-yl]-2-methylthiophene?
The IUPAC name of 5-[3-fluoro-4-(4-undecoxyphenyl)phenyl]-3-[3,3,4,4,5,5-hexafluoro-2-[5-[3-fluoro-4-(4-undecoxyphenyl)phenyl]-2-methylthiophen-3-yl]cyclopenten-1-yl]-2-methylthiophene (CID 91096420) is 5-[3-fluoro-4-(4-undecoxyphenyl)phenyl]-3-[3,3,4,4,5,5-hexafluoro-2-[5-[3-fluoro-4-(4-undecoxyphenyl)phenyl]-2-methylthiophen-3-yl]cyclopenten-1-yl]-2-methylthiophene.
What is the SMILES notation for 5-[3-fluoro-4-(4-undecoxyphenyl)phenyl]-3-[3,3,4,4,5,5-hexafluoro-2-[5-[3-fluoro-4-(4-undecoxyphenyl)phenyl]-2-methylthiophen-3-yl]cyclopenten-1-yl]-2-methylthiophene?
The canonical SMILES for 5-[3-fluoro-4-(4-undecoxyphenyl)phenyl]-3-[3,3,4,4,5,5-hexafluoro-2-[5-[3-fluoro-4-(4-undecoxyphenyl)phenyl]-2-methylthiophen-3-yl]cyclopenten-1-yl]-2-methylthiophene is CCCCCCCCCCCOc1ccc(-c2ccc(-c3cc(C4=C(c5cc(-c6ccc(-c7ccc(OCCCCCCCCCCC)cc7)c(F)c6)sc5C)C(F)(F)C(F)(F)C4(F)F)c(C)s3)cc2F)cc1.
What is the InChIKey of 5-[3-fluoro-4-(4-undecoxyphenyl)phenyl]-3-[3,3,4,4,5,5-hexafluoro-2-[5-[3-fluoro-4-(4-undecoxyphenyl)phenyl]-2-methylthiophen-3-yl]cyclopenten-1-yl]-2-methylthiophene?
The InChIKey is AQJOKDQMBYRMNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H68F8O2S2/c1-5-7-9-11-13-15-17-19-21-35-70-47-29-23-43(24-30-47)49-33-27-45(37-53(49)62)55-39-51(41(3)72-55)57-58(60(66,67)61(68,69)59(57,64)65)52-40-56(73-42(52)4)46-28-34-50(54(63)38-46)44-25-31-48(32-26-44)71-36-22-20-18-16-14-12-10-8-6-2/h23-34,37-40H,5-22,35-36H2,1-4H3.
What are the key properties of 5-[3-fluoro-4-(4-undecoxyphenyl)phenyl]-3-[3,3,4,4,5,5-hexafluoro-2-[5-[3-fluoro-4-(4-undecoxyphenyl)phenyl]-2-methylthiophen-3-yl]cyclopenten-1-yl]-2-methylthiophene?
5-[3-fluoro-4-(4-undecoxyphenyl)phenyl]-3-[3,3,4,4,5,5-hexafluoro-2-[5-[3-fluoro-4-(4-undecoxyphenyl)phenyl]-2-methylthiophen-3-yl]cyclopenten-1-yl]-2-methylthiophene has a molecular weight of 1049.33 g/mol, XLogP of 21.02, 28 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-fluoro-4-(4-undecoxyphenyl)phenyl]-3-[3,3,4,4,5,5-hexafluoro-2-[5-[3-fluoro-4-(4-undecoxyphenyl)phenyl]-2-methylthiophen-3-yl]cyclopenten-1-yl]-2-methylthiophene is sourced from PubChem (CID 91096420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).