2-(4-tert-butylphenyl)-3-(4-chlorophenyl)-4-phenyl-5-[4-(trifluoromethyl)phenyl]thiophene

C33H26ClF3S — CID 86341879

IUPAC2-(4-tert-butylphenyl)-3-(4-chlorophenyl)-4-phenyl-5-[4-(trifluoromethyl)phenyl]thiophene
SMILESCC(C)(C)c1ccc(-c2sc(-c3ccc(C(F)(F)F)cc3)c(-c3ccccc3)c2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C33H26ClF3S/c1-32(2,3)25-15-9-23(10-16-25)31-29(22-13-19-27(34)20-14-22)28(21-7-5-4-6-8-21)30(38-31)24-11-17-26(18-12-24)33(35,36)37/h4-20H,1-3H3
InChIKeyYOXQEGDGHQQBRI-UHFFFAOYSA-N
MW547.09 g/mol
LogP11.39
Rot. Bonds4

About 2-(4-tert-butylphenyl)-3-(4-chlorophenyl)-4-phenyl-5-[4-(trifluoromethyl)phenyl]thiophene

2-(4-tert-butylphenyl)-3-(4-chlorophenyl)-4-phenyl-5-[4-(trifluoromethyl)phenyl]thiophene (PubChem CID 86341879) has the molecular formula C33H26ClF3S and a molecular weight of 547.09 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-3-(4-chlorophenyl)-4-phenyl-5-[4-(trifluoromethyl)phenyl]thiophene.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-3-(4-chlorophenyl)-4-phenyl-5-[4-(trifluoromethyl)phenyl]thiophene
PubChem CID86341879
Molecular FormulaC33H26ClF3S
Molecular Weight547.09 g/mol
Exact Mass546.14
IUPAC Name2-(4-tert-butylphenyl)-3-(4-chlorophenyl)-4-phenyl-5-[4-(trifluoromethyl)phenyl]thiophene
SMILESCC(C)(C)c1ccc(-c2sc(-c3ccc(C(F)(F)F)cc3)c(-c3ccccc3)c2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C33H26ClF3S/c1-32(2,3)25-15-9-23(10-16-25)31-29(22-13-19-27(34)20-14-22)28(21-7-5-4-6-8-21)30(38-31)24-11-17-26(18-12-24)33(35,36)37/h4-20H,1-3H3
InChIKeyYOXQEGDGHQQBRI-UHFFFAOYSA-N
XLogP11.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.09
LogP ≤ 511.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

Triarathene
CID 6450825
3-(4-Chlorophenyl)-4-(4-methylphenyl)-2-phenyl-5-[4-(trifluoromethyl)phenyl]thiophene
CID 44521190
2-(4-(tert-Butyl)phenyl)-3-(4-chlorophenyl)-4-phenyl-5-(4-(trifluoromethyl)phenyl)thiophene 1-oxide
CID 86341896
4-(4-Chlorophenyl)-2-(4-methylphenyl)-5-phenyl-3-[4-(trifluoromethyl)phenyl]thiophene
CID 102590601
3-(4-Butylphenyl)-5-(4-chlorophenyl)-4-phenyl-2-(m-tolyl)thiophene
CID 86341884
2,3,4,5-Tetrakis(4-chlorophenyl)thiophene
CID 102151646
3-[2-[5-(4-Chlorophenyl)-2-phenylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2,5-diphenylthiophene
CID 59615565
5-(4-Chlorophenyl)-2-phenyl-3-(trifluoromethyl)thiophene
CID 60131509
2-(4-Chlorophenyl)-5-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]thiophene
CID 69906718
5-(4-Chlorophenyl)-3-[2-(2,5-diphenyl-2,3-dihydrothiophen-4-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-phenylthiophene
CID 88998340
3-[2-[2,5-Bis(4-chlorophenyl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2,5-bis(4-chlorophenyl)thiophene
CID 89483962
2-(4-Tert-butylphenyl)-3-[2-[2-(4-tert-butylphenyl)-5-(4-chlorophenyl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-(4-chlorophenyl)thiophene
CID 89483994

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-3-(4-chlorophenyl)-4-phenyl-5-[4-(trifluoromethyl)phenyl]thiophene?
The IUPAC name of 2-(4-tert-butylphenyl)-3-(4-chlorophenyl)-4-phenyl-5-[4-(trifluoromethyl)phenyl]thiophene (CID 86341879) is 2-(4-tert-butylphenyl)-3-(4-chlorophenyl)-4-phenyl-5-[4-(trifluoromethyl)phenyl]thiophene.
What is the SMILES notation for 2-(4-tert-butylphenyl)-3-(4-chlorophenyl)-4-phenyl-5-[4-(trifluoromethyl)phenyl]thiophene?
The canonical SMILES for 2-(4-tert-butylphenyl)-3-(4-chlorophenyl)-4-phenyl-5-[4-(trifluoromethyl)phenyl]thiophene is CC(C)(C)c1ccc(-c2sc(-c3ccc(C(F)(F)F)cc3)c(-c3ccccc3)c2-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)-3-(4-chlorophenyl)-4-phenyl-5-[4-(trifluoromethyl)phenyl]thiophene?
The InChIKey is YOXQEGDGHQQBRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26ClF3S/c1-32(2,3)25-15-9-23(10-16-25)31-29(22-13-19-27(34)20-14-22)28(21-7-5-4-6-8-21)30(38-31)24-11-17-26(18-12-24)33(35,36)37/h4-20H,1-3H3.
What are the key properties of 2-(4-tert-butylphenyl)-3-(4-chlorophenyl)-4-phenyl-5-[4-(trifluoromethyl)phenyl]thiophene?
2-(4-tert-butylphenyl)-3-(4-chlorophenyl)-4-phenyl-5-[4-(trifluoromethyl)phenyl]thiophene has a molecular weight of 547.09 g/mol, XLogP of 11.39, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-3-(4-chlorophenyl)-4-phenyl-5-[4-(trifluoromethyl)phenyl]thiophene is sourced from PubChem (CID 86341879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).