5-(4-tert-butylphenyl)-3-[2-[5-(4-tert-butylphenyl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-methylthiophene

C35H34F6S2 — CID 101058495

IUPAC5-(4-tert-butylphenyl)-3-[2-[5-(4-tert-butylphenyl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-methylthiophene
SMILESCc1sc(-c2ccc(C(C)(C)C)cc2)cc1C1=C(c2cc(-c3ccc(C(C)(C)C)cc3)sc2C)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C35H34F6S2/c1-19-25(17-27(42-19)21-9-13-23(14-10-21)31(3,4)5)29-30(34(38,39)35(40,41)33(29,36)37)26-18-28(43-20(26)2)22-11-15-24(16-12-22)32(6,7)8/h9-18H,1-8H3
InChIKeyBERRCNDDTHDJQA-UHFFFAOYSA-N
MW632.78 g/mol
LogP12.19
Rot. Bonds4

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

5-(4-tert-butylphenyl)-3-[2-[5-(4-tert-butylphenyl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-methylthiophene (PubChem CID 101058495) has the molecular formula C35H34F6S2 and a molecular weight of 632.78 g/mol. Its IUPAC name is 5-(4-tert-butylphenyl)-3-[2-[5-(4-tert-butylphenyl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-methylthiophene.

Molecular Properties

Compound Name5-(4-tert-butylphenyl)-3-[2-[5-(4-tert-butylphenyl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-methylthiophene
PubChem CID101058495
Molecular FormulaC35H34F6S2
Molecular Weight632.78 g/mol
Exact Mass632.20
IUPAC Name5-(4-tert-butylphenyl)-3-[2-[5-(4-tert-butylphenyl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-methylthiophene
SMILESCc1sc(-c2ccc(C(C)(C)C)cc2)cc1C1=C(c2cc(-c3ccc(C(C)(C)C)cc3)sc2C)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C35H34F6S2/c1-19-25(17-27(42-19)21-9-13-23(14-10-21)31(3,4)5)29-30(34(38,39)35(40,41)33(29,36)37)26-18-28(43-20(26)2)22-11-15-24(16-12-22)32(6,7)8/h9-18H,1-8H3
InChIKeyBERRCNDDTHDJQA-UHFFFAOYSA-N
XLogP12.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.78
LogP ≤ 512.19
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 5-(4-tert-butylphenyl)-3-[2-[5-(4-tert-butylphenyl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-methylthiophene?
The IUPAC name of 5-(4-tert-butylphenyl)-3-[2-[5-(4-tert-butylphenyl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-methylthiophene (CID 101058495) is 5-(4-tert-butylphenyl)-3-[2-[5-(4-tert-butylphenyl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-methylthiophene.
What is the SMILES notation for 5-(4-tert-butylphenyl)-3-[2-[5-(4-tert-butylphenyl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-methylthiophene?
The canonical SMILES for 5-(4-tert-butylphenyl)-3-[2-[5-(4-tert-butylphenyl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-methylthiophene is Cc1sc(-c2ccc(C(C)(C)C)cc2)cc1C1=C(c2cc(-c3ccc(C(C)(C)C)cc3)sc2C)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of 5-(4-tert-butylphenyl)-3-[2-[5-(4-tert-butylphenyl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-methylthiophene?
The InChIKey is BERRCNDDTHDJQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34F6S2/c1-19-25(17-27(42-19)21-9-13-23(14-10-21)31(3,4)5)29-30(34(38,39)35(40,41)33(29,36)37)26-18-28(43-20(26)2)22-11-15-24(16-12-22)32(6,7)8/h9-18H,1-8H3.
What are the key properties of 5-(4-tert-butylphenyl)-3-[2-[5-(4-tert-butylphenyl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-methylthiophene?
5-(4-tert-butylphenyl)-3-[2-[5-(4-tert-butylphenyl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-methylthiophene has a molecular weight of 632.78 g/mol, XLogP of 12.19, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-tert-butylphenyl)-3-[2-[5-(4-tert-butylphenyl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-methylthiophene is sourced from PubChem (CID 101058495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).