3-[2-[5-(4-ethynylphenyl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-(4-methoxyphenyl)-2-methylthiophene

C30H20F6OS2 — CID 101189735

IUPAC3-[2-[5-(4-ethynylphenyl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-(4-methoxyphenyl)-2-methylthiophene
SMILESC#Cc1ccc(-c2cc(C3=C(c4cc(-c5ccc(OC)cc5)sc4C)C(F)(F)C(F)(F)C3(F)F)c(C)s2)cc1
InChIInChI=1S/C30H20F6OS2/c1-5-18-6-8-19(9-7-18)24-14-22(16(2)38-24)26-27(29(33,34)30(35,36)28(26,31)32)23-15-25(39-17(23)3)20-10-12-21(37-4)13-11-20/h1,6-15H,2-4H3
InChIKeyBZNDJAOJYOPIFR-UHFFFAOYSA-N
MW574.61 g/mol
LogP9.58
Rot. Bonds5

About 3-[2-[5-(4-ethynylphenyl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-(4-methoxyphenyl)-2-methylthiophene

3-[2-[5-(4-ethynylphenyl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-(4-methoxyphenyl)-2-methylthiophene (PubChem CID 101189735) has the molecular formula C30H20F6OS2 and a molecular weight of 574.61 g/mol. Its IUPAC name is 3-[2-[5-(4-ethynylphenyl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-(4-methoxyphenyl)-2-methylthiophene.

Molecular Properties

Compound Name3-[2-[5-(4-ethynylphenyl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-(4-methoxyphenyl)-2-methylthiophene
PubChem CID101189735
Molecular FormulaC30H20F6OS2
Molecular Weight574.61 g/mol
Exact Mass574.09
IUPAC Name3-[2-[5-(4-ethynylphenyl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-(4-methoxyphenyl)-2-methylthiophene
SMILESC#Cc1ccc(-c2cc(C3=C(c4cc(-c5ccc(OC)cc5)sc4C)C(F)(F)C(F)(F)C3(F)F)c(C)s2)cc1
InChIInChI=1S/C30H20F6OS2/c1-5-18-6-8-19(9-7-18)24-14-22(16(2)38-24)26-27(29(33,34)30(35,36)28(26,31)32)23-15-25(39-17(23)3)20-10-12-21(37-4)13-11-20/h1,6-15H,2-4H3
InChIKeyBZNDJAOJYOPIFR-UHFFFAOYSA-N
XLogP9.58
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.61
LogP ≤ 59.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-(4-ethynylphenyl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-(4-methoxyphenyl)-2-methylthiophene?
The IUPAC name of 3-[2-[5-(4-ethynylphenyl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-(4-methoxyphenyl)-2-methylthiophene (CID 101189735) is 3-[2-[5-(4-ethynylphenyl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-(4-methoxyphenyl)-2-methylthiophene.
What is the SMILES notation for 3-[2-[5-(4-ethynylphenyl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-(4-methoxyphenyl)-2-methylthiophene?
The canonical SMILES for 3-[2-[5-(4-ethynylphenyl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-(4-methoxyphenyl)-2-methylthiophene is C#Cc1ccc(-c2cc(C3=C(c4cc(-c5ccc(OC)cc5)sc4C)C(F)(F)C(F)(F)C3(F)F)c(C)s2)cc1.
What is the InChIKey of 3-[2-[5-(4-ethynylphenyl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-(4-methoxyphenyl)-2-methylthiophene?
The InChIKey is BZNDJAOJYOPIFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20F6OS2/c1-5-18-6-8-19(9-7-18)24-14-22(16(2)38-24)26-27(29(33,34)30(35,36)28(26,31)32)23-15-25(39-17(23)3)20-10-12-21(37-4)13-11-20/h1,6-15H,2-4H3.
What are the key properties of 3-[2-[5-(4-ethynylphenyl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-(4-methoxyphenyl)-2-methylthiophene?
3-[2-[5-(4-ethynylphenyl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-(4-methoxyphenyl)-2-methylthiophene has a molecular weight of 574.61 g/mol, XLogP of 9.58, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[5-(4-ethynylphenyl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-(4-methoxyphenyl)-2-methylthiophene is sourced from PubChem (CID 101189735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).