3-[2-(2,4-dimethyl-5-phenylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-methyl-1-benzothiophene

C26H18F6S2 — CID 91190987

IUPAC3-[2-(2,4-dimethyl-5-phenylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-methyl-1-benzothiophene
SMILESCc1sc(-c2ccccc2)c(C)c1C1=C(c2c(C)sc3ccccc23)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C26H18F6S2/c1-13-19(14(2)34-23(13)16-9-5-4-6-10-16)21-22(25(29,30)26(31,32)24(21,27)28)20-15(3)33-18-12-8-7-11-17(18)20/h4-12H,1-3H3
InChIKeyOHDLUNDNJIKRIO-UHFFFAOYSA-N
MW508.55 g/mol
LogP9.39
Rot. Bonds3

About 3-[2-(2,4-dimethyl-5-phenylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-methyl-1-benzothiophene

3-[2-(2,4-dimethyl-5-phenylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-methyl-1-benzothiophene (PubChem CID 91190987) has the molecular formula C26H18F6S2 and a molecular weight of 508.55 g/mol. Its IUPAC name is 3-[2-(2,4-dimethyl-5-phenylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-methyl-1-benzothiophene.

Molecular Properties

Compound Name3-[2-(2,4-dimethyl-5-phenylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-methyl-1-benzothiophene
PubChem CID91190987
Molecular FormulaC26H18F6S2
Molecular Weight508.55 g/mol
Exact Mass508.08
IUPAC Name3-[2-(2,4-dimethyl-5-phenylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-methyl-1-benzothiophene
SMILESCc1sc(-c2ccccc2)c(C)c1C1=C(c2c(C)sc3ccccc23)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C26H18F6S2/c1-13-19(14(2)34-23(13)16-9-5-4-6-10-16)21-22(25(29,30)26(31,32)24(21,27)28)20-15(3)33-18-12-8-7-11-17(18)20/h4-12H,1-3H3
InChIKeyOHDLUNDNJIKRIO-UHFFFAOYSA-N
XLogP9.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.55
LogP ≤ 59.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[2-(2,4-dimethyl-5-phenylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-methyl-1-benzothiophene?
The IUPAC name of 3-[2-(2,4-dimethyl-5-phenylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-methyl-1-benzothiophene (CID 91190987) is 3-[2-(2,4-dimethyl-5-phenylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-methyl-1-benzothiophene.
What is the SMILES notation for 3-[2-(2,4-dimethyl-5-phenylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-methyl-1-benzothiophene?
The canonical SMILES for 3-[2-(2,4-dimethyl-5-phenylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-methyl-1-benzothiophene is Cc1sc(-c2ccccc2)c(C)c1C1=C(c2c(C)sc3ccccc23)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of 3-[2-(2,4-dimethyl-5-phenylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-methyl-1-benzothiophene?
The InChIKey is OHDLUNDNJIKRIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F6S2/c1-13-19(14(2)34-23(13)16-9-5-4-6-10-16)21-22(25(29,30)26(31,32)24(21,27)28)20-15(3)33-18-12-8-7-11-17(18)20/h4-12H,1-3H3.
What are the key properties of 3-[2-(2,4-dimethyl-5-phenylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-methyl-1-benzothiophene?
3-[2-(2,4-dimethyl-5-phenylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-methyl-1-benzothiophene has a molecular weight of 508.55 g/mol, XLogP of 9.39, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,4-dimethyl-5-phenylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-methyl-1-benzothiophene is sourced from PubChem (CID 91190987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).