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

C46H30F12O2S4 — CID 139250037

IUPAC3-[3,3,4,4,5,5-hexafluoro-2-[5-[2-[4-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]ethynyl]-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-(4-methoxyphenyl)-2-methylthiophene
SMILESCOc1ccc(-c2cc(C3=C(c4cc(C#Cc5cc(C6=C(c7cc(-c8ccc(OC)cc8)sc7C)C(F)(F)C(F)(F)C6(F)F)c(C)s5)sc4C)C(F)(F)C(F)(F)C3(F)F)c(C)s2)cc1
InChIInChI=1S/C46H30F12O2S4/c1-21-31(37-39(43(51,52)45(55,56)41(37,47)48)33-19-35(63-23(33)3)25-7-11-27(59-5)12-8-25)17-29(61-21)15-16-30-18-32(22(2)62-30)38-40(44(53,54)46(57,58)42(38,49)50)34-20-36(64-24(34)4)26-9-13-28(60-6)14-10-26/h7-14,17-20H,1-6H3
InChIKeyBQUJEPMHPCTRMD-UHFFFAOYSA-N
MW970.99 g/mol
LogP15.58
Rot. Bonds8

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

3-[3,3,4,4,5,5-hexafluoro-2-[5-[2-[4-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]ethynyl]-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-(4-methoxyphenyl)-2-methylthiophene (PubChem CID 139250037) has the molecular formula C46H30F12O2S4 and a molecular weight of 970.99 g/mol. Its IUPAC name is 3-[3,3,4,4,5,5-hexafluoro-2-[5-[2-[4-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]ethynyl]-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-(4-methoxyphenyl)-2-methylthiophene.

Molecular Properties

Compound Name3-[3,3,4,4,5,5-hexafluoro-2-[5-[2-[4-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]ethynyl]-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-(4-methoxyphenyl)-2-methylthiophene
PubChem CID139250037
Molecular FormulaC46H30F12O2S4
Molecular Weight970.99 g/mol
Exact Mass970.09
IUPAC Name3-[3,3,4,4,5,5-hexafluoro-2-[5-[2-[4-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]ethynyl]-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-(4-methoxyphenyl)-2-methylthiophene
SMILESCOc1ccc(-c2cc(C3=C(c4cc(C#Cc5cc(C6=C(c7cc(-c8ccc(OC)cc8)sc7C)C(F)(F)C(F)(F)C6(F)F)c(C)s5)sc4C)C(F)(F)C(F)(F)C3(F)F)c(C)s2)cc1
InChIInChI=1S/C46H30F12O2S4/c1-21-31(37-39(43(51,52)45(55,56)41(37,47)48)33-19-35(63-23(33)3)25-7-11-27(59-5)12-8-25)17-29(61-21)15-16-30-18-32(22(2)62-30)38-40(44(53,54)46(57,58)42(38,49)50)34-20-36(64-24(34)4)26-9-13-28(60-6)14-10-26/h7-14,17-20H,1-6H3
InChIKeyBQUJEPMHPCTRMD-UHFFFAOYSA-N
XLogP15.58
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500970.99
LogP ≤ 515.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[5-[2-[4-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]ethynyl]-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-(4-methoxyphenyl)-2-methylthiophene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3,3,4,4,5,5-hexafluoro-2-[5-[2-[4-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]ethynyl]-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-(4-methoxyphenyl)-2-methylthiophene?
The IUPAC name of 3-[3,3,4,4,5,5-hexafluoro-2-[5-[2-[4-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]ethynyl]-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-(4-methoxyphenyl)-2-methylthiophene (CID 139250037) is 3-[3,3,4,4,5,5-hexafluoro-2-[5-[2-[4-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]ethynyl]-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-(4-methoxyphenyl)-2-methylthiophene.
What is the SMILES notation for 3-[3,3,4,4,5,5-hexafluoro-2-[5-[2-[4-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]ethynyl]-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-(4-methoxyphenyl)-2-methylthiophene?
The canonical SMILES for 3-[3,3,4,4,5,5-hexafluoro-2-[5-[2-[4-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]ethynyl]-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-(4-methoxyphenyl)-2-methylthiophene is COc1ccc(-c2cc(C3=C(c4cc(C#Cc5cc(C6=C(c7cc(-c8ccc(OC)cc8)sc7C)C(F)(F)C(F)(F)C6(F)F)c(C)s5)sc4C)C(F)(F)C(F)(F)C3(F)F)c(C)s2)cc1.
What is the InChIKey of 3-[3,3,4,4,5,5-hexafluoro-2-[5-[2-[4-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]ethynyl]-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-(4-methoxyphenyl)-2-methylthiophene?
The InChIKey is BQUJEPMHPCTRMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H30F12O2S4/c1-21-31(37-39(43(51,52)45(55,56)41(37,47)48)33-19-35(63-23(33)3)25-7-11-27(59-5)12-8-25)17-29(61-21)15-16-30-18-32(22(2)62-30)38-40(44(53,54)46(57,58)42(38,49)50)34-20-36(64-24(34)4)26-9-13-28(60-6)14-10-26/h7-14,17-20H,1-6H3.
What are the key properties of 3-[3,3,4,4,5,5-hexafluoro-2-[5-[2-[4-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]ethynyl]-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-(4-methoxyphenyl)-2-methylthiophene?
3-[3,3,4,4,5,5-hexafluoro-2-[5-[2-[4-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]ethynyl]-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-(4-methoxyphenyl)-2-methylthiophene has a molecular weight of 970.99 g/mol, XLogP of 15.58, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,3,4,4,5,5-hexafluoro-2-[5-[2-[4-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]ethynyl]-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-(4-methoxyphenyl)-2-methylthiophene is sourced from PubChem (CID 139250037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).