3-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-2,4-dimethyl-5-(4-methylphenyl)thiophene

C30H24F6OS2 — CID 22936148

IUPAC3-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-2,4-dimethyl-5-(4-methylphenyl)thiophene
SMILESCOc1ccc(-c2cc(C3=C(c4c(C)sc(-c5ccc(C)cc5)c4C)C(F)(F)C(F)(F)C3(F)F)c(C)s2)cc1
InChIInChI=1S/C30H24F6OS2/c1-15-6-8-20(9-7-15)27-16(2)24(18(4)39-27)26-25(28(31,32)30(35,36)29(26,33)34)22-14-23(38-17(22)3)19-10-12-21(37-5)13-11-19/h6-14H,1-5H3
InChIKeyJGKITMGKEPNDLS-UHFFFAOYSA-N
MW578.64 g/mol
LogP10.22
Rot. Bonds5

About 3-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-2,4-dimethyl-5-(4-methylphenyl)thiophene

3-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-2,4-dimethyl-5-(4-methylphenyl)thiophene (PubChem CID 22936148) has the molecular formula C30H24F6OS2 and a molecular weight of 578.64 g/mol. Its IUPAC name is 3-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-2,4-dimethyl-5-(4-methylphenyl)thiophene.

Molecular Properties

Compound Name3-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-2,4-dimethyl-5-(4-methylphenyl)thiophene
PubChem CID22936148
Molecular FormulaC30H24F6OS2
Molecular Weight578.64 g/mol
Exact Mass578.12
IUPAC Name3-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-2,4-dimethyl-5-(4-methylphenyl)thiophene
SMILESCOc1ccc(-c2cc(C3=C(c4c(C)sc(-c5ccc(C)cc5)c4C)C(F)(F)C(F)(F)C3(F)F)c(C)s2)cc1
InChIInChI=1S/C30H24F6OS2/c1-15-6-8-20(9-7-15)27-16(2)24(18(4)39-27)26-25(28(31,32)30(35,36)29(26,33)34)22-14-23(38-17(22)3)19-10-12-21(37-5)13-11-19/h6-14H,1-5H3
InChIKeyJGKITMGKEPNDLS-UHFFFAOYSA-N
XLogP10.22
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.64
LogP ≤ 510.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-2,4-dimethyl-5-(4-methylphenyl)thiophene?
The IUPAC name of 3-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-2,4-dimethyl-5-(4-methylphenyl)thiophene (CID 22936148) is 3-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-2,4-dimethyl-5-(4-methylphenyl)thiophene.
What is the SMILES notation for 3-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-2,4-dimethyl-5-(4-methylphenyl)thiophene?
The canonical SMILES for 3-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-2,4-dimethyl-5-(4-methylphenyl)thiophene is COc1ccc(-c2cc(C3=C(c4c(C)sc(-c5ccc(C)cc5)c4C)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-(4-methoxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-2,4-dimethyl-5-(4-methylphenyl)thiophene?
The InChIKey is JGKITMGKEPNDLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F6OS2/c1-15-6-8-20(9-7-15)27-16(2)24(18(4)39-27)26-25(28(31,32)30(35,36)29(26,33)34)22-14-23(38-17(22)3)19-10-12-21(37-5)13-11-19/h6-14H,1-5H3.
What are the key properties of 3-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-2,4-dimethyl-5-(4-methylphenyl)thiophene?
3-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-2,4-dimethyl-5-(4-methylphenyl)thiophene has a molecular weight of 578.64 g/mol, XLogP of 10.22, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-2,4-dimethyl-5-(4-methylphenyl)thiophene is sourced from PubChem (CID 22936148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).