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

C41H46F6O2S2 — CID 101355264

IUPAC5-(4-heptoxyphenyl)-3-[3,3,4,4,5,5-hexafluoro-2-[5-(4-heptoxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-2-methylthiophene
SMILESCCCCCCCOc1ccc(-c2cc(C3=C(c4cc(-c5ccc(OCCCCCCC)cc5)sc4C)C(F)(F)C(F)(F)C3(F)F)c(C)s2)cc1
InChIInChI=1S/C41H46F6O2S2/c1-5-7-9-11-13-23-48-31-19-15-29(16-20-31)35-25-33(27(3)50-35)37-38(40(44,45)41(46,47)39(37,42)43)34-26-36(51-28(34)4)30-17-21-32(22-18-30)49-24-14-12-10-8-6-2/h15-22,25-26H,5-14,23-24H2,1-4H3
InChIKeyXKKZGZGTRKQMIE-UHFFFAOYSA-N
MW748.94 g/mol
LogP14.29
Rot. Bonds18

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

5-(4-heptoxyphenyl)-3-[3,3,4,4,5,5-hexafluoro-2-[5-(4-heptoxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-2-methylthiophene (PubChem CID 101355264) has the molecular formula C41H46F6O2S2 and a molecular weight of 748.94 g/mol. Its IUPAC name is 5-(4-heptoxyphenyl)-3-[3,3,4,4,5,5-hexafluoro-2-[5-(4-heptoxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-2-methylthiophene.

Molecular Properties

Compound Name5-(4-heptoxyphenyl)-3-[3,3,4,4,5,5-hexafluoro-2-[5-(4-heptoxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-2-methylthiophene
PubChem CID101355264
Molecular FormulaC41H46F6O2S2
Molecular Weight748.94 g/mol
Exact Mass748.28
IUPAC Name5-(4-heptoxyphenyl)-3-[3,3,4,4,5,5-hexafluoro-2-[5-(4-heptoxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-2-methylthiophene
SMILESCCCCCCCOc1ccc(-c2cc(C3=C(c4cc(-c5ccc(OCCCCCCC)cc5)sc4C)C(F)(F)C(F)(F)C3(F)F)c(C)s2)cc1
InChIInChI=1S/C41H46F6O2S2/c1-5-7-9-11-13-23-48-31-19-15-29(16-20-31)35-25-33(27(3)50-35)37-38(40(44,45)41(46,47)39(37,42)43)34-26-36(51-28(34)4)30-17-21-32(22-18-30)49-24-14-12-10-8-6-2/h15-22,25-26H,5-14,23-24H2,1-4H3
InChIKeyXKKZGZGTRKQMIE-UHFFFAOYSA-N
XLogP14.29
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.94
LogP ≤ 514.29
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-heptoxyphenyl)-3-[3,3,4,4,5,5-hexafluoro-2-[5-(4-heptoxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-2-methylthiophene?
The IUPAC name of 5-(4-heptoxyphenyl)-3-[3,3,4,4,5,5-hexafluoro-2-[5-(4-heptoxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-2-methylthiophene (CID 101355264) is 5-(4-heptoxyphenyl)-3-[3,3,4,4,5,5-hexafluoro-2-[5-(4-heptoxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-2-methylthiophene.
What is the SMILES notation for 5-(4-heptoxyphenyl)-3-[3,3,4,4,5,5-hexafluoro-2-[5-(4-heptoxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-2-methylthiophene?
The canonical SMILES for 5-(4-heptoxyphenyl)-3-[3,3,4,4,5,5-hexafluoro-2-[5-(4-heptoxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-2-methylthiophene is CCCCCCCOc1ccc(-c2cc(C3=C(c4cc(-c5ccc(OCCCCCCC)cc5)sc4C)C(F)(F)C(F)(F)C3(F)F)c(C)s2)cc1.
What is the InChIKey of 5-(4-heptoxyphenyl)-3-[3,3,4,4,5,5-hexafluoro-2-[5-(4-heptoxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-2-methylthiophene?
The InChIKey is XKKZGZGTRKQMIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H46F6O2S2/c1-5-7-9-11-13-23-48-31-19-15-29(16-20-31)35-25-33(27(3)50-35)37-38(40(44,45)41(46,47)39(37,42)43)34-26-36(51-28(34)4)30-17-21-32(22-18-30)49-24-14-12-10-8-6-2/h15-22,25-26H,5-14,23-24H2,1-4H3.
What are the key properties of 5-(4-heptoxyphenyl)-3-[3,3,4,4,5,5-hexafluoro-2-[5-(4-heptoxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-2-methylthiophene?
5-(4-heptoxyphenyl)-3-[3,3,4,4,5,5-hexafluoro-2-[5-(4-heptoxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-2-methylthiophene has a molecular weight of 748.94 g/mol, XLogP of 14.29, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-heptoxyphenyl)-3-[3,3,4,4,5,5-hexafluoro-2-[5-(4-heptoxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-2-methylthiophene is sourced from PubChem (CID 101355264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).