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

C34H29F3OS — CID 86341903

IUPAC2-(4-tert-butylphenyl)-3-(4-methoxyphenyl)-4-phenyl-5-[4-(trifluoromethyl)phenyl]thiophene
SMILESCOc1ccc(-c2c(-c3ccc(C(C)(C)C)cc3)sc(-c3ccc(C(F)(F)F)cc3)c2-c2ccccc2)cc1
InChIInChI=1S/C34H29F3OS/c1-33(2,3)26-16-10-24(11-17-26)32-30(23-14-20-28(38-4)21-15-23)29(22-8-6-5-7-9-22)31(39-32)25-12-18-27(19-13-25)34(35,36)37/h5-21H,1-4H3
InChIKeyRBBFNKXQEBJROK-UHFFFAOYSA-N
MW542.67 g/mol
LogP10.74
Rot. Bonds5

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

2-(4-tert-butylphenyl)-3-(4-methoxyphenyl)-4-phenyl-5-[4-(trifluoromethyl)phenyl]thiophene (PubChem CID 86341903) has the molecular formula C34H29F3OS and a molecular weight of 542.67 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-3-(4-methoxyphenyl)-4-phenyl-5-[4-(trifluoromethyl)phenyl]thiophene.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-3-(4-methoxyphenyl)-4-phenyl-5-[4-(trifluoromethyl)phenyl]thiophene
PubChem CID86341903
Molecular FormulaC34H29F3OS
Molecular Weight542.67 g/mol
Exact Mass542.19
IUPAC Name2-(4-tert-butylphenyl)-3-(4-methoxyphenyl)-4-phenyl-5-[4-(trifluoromethyl)phenyl]thiophene
SMILESCOc1ccc(-c2c(-c3ccc(C(C)(C)C)cc3)sc(-c3ccc(C(F)(F)F)cc3)c2-c2ccccc2)cc1
InChIInChI=1S/C34H29F3OS/c1-33(2,3)26-16-10-24(11-17-26)32-30(23-14-20-28(38-4)21-15-23)29(22-8-6-5-7-9-22)31(39-32)25-12-18-27(19-13-25)34(35,36)37/h5-21H,1-4H3
InChIKeyRBBFNKXQEBJROK-UHFFFAOYSA-N
XLogP10.74
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.67
LogP ≤ 510.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2,5-Bis(4-methoxyphenyl)thiophene
CID 3552928
3-(2-Fluoro-4-methoxyphenyl)-2-(4-methoxyphenyl)-1-benzothiophene
CID 53301498
2-(4-Methoxyphenyl)-3-(2,2,2-trifluoroethyl)-1-benzothiophene
CID 46228121
3-Fluoro-4-(4-methoxyphenyl)-2,5-dimethylthiophene
CID 134832966
1,2-Bis(5-p-anisyl-2,4-dimethyl-3-thienyl)-3,3,4,4,5,5-hexafluorocyclopentene
CID 5249399
1,2-Bis(2-methyl-5-p-methoxy-phenyl-3-thienyl)perfluorocyclopentene
CID 12084120
2-(4-(tert-Butyl)phenyl)-3-(4-methoxyphenyl)-4-phenyl-5-(4-(trifluoromethyl)phenyl)thiophene 1-oxide
CID 86341876
2-(4-(tert-Butyl)phenyl)-3-methoxy-4-phenyl-5-(4-(trifluoromethyl)phenyl)thiophene
CID 86341901
2-[2,3-Difluoro-4'-methoxy-(1,1'-biphenyl)-4-yl]benzo[b]thiophene
CID 167296286
Tetra(p-anisyl)thiophene
CID 67519507
2-(3-Fluoro-4-methoxy-phenyl)-5-(4-hexyl-phenyl)-thiophene
CID 19757570
Thiopyrylium, 2,6-bis(4-ethylphenyl)-4-(4-(pentyloxy)phenyl)-, perchlorate (1:1)
CID 6451482

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-3-(4-methoxyphenyl)-4-phenyl-5-[4-(trifluoromethyl)phenyl]thiophene?
The IUPAC name of 2-(4-tert-butylphenyl)-3-(4-methoxyphenyl)-4-phenyl-5-[4-(trifluoromethyl)phenyl]thiophene (CID 86341903) is 2-(4-tert-butylphenyl)-3-(4-methoxyphenyl)-4-phenyl-5-[4-(trifluoromethyl)phenyl]thiophene.
What is the SMILES notation for 2-(4-tert-butylphenyl)-3-(4-methoxyphenyl)-4-phenyl-5-[4-(trifluoromethyl)phenyl]thiophene?
The canonical SMILES for 2-(4-tert-butylphenyl)-3-(4-methoxyphenyl)-4-phenyl-5-[4-(trifluoromethyl)phenyl]thiophene is COc1ccc(-c2c(-c3ccc(C(C)(C)C)cc3)sc(-c3ccc(C(F)(F)F)cc3)c2-c2ccccc2)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)-3-(4-methoxyphenyl)-4-phenyl-5-[4-(trifluoromethyl)phenyl]thiophene?
The InChIKey is RBBFNKXQEBJROK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29F3OS/c1-33(2,3)26-16-10-24(11-17-26)32-30(23-14-20-28(38-4)21-15-23)29(22-8-6-5-7-9-22)31(39-32)25-12-18-27(19-13-25)34(35,36)37/h5-21H,1-4H3.
What are the key properties of 2-(4-tert-butylphenyl)-3-(4-methoxyphenyl)-4-phenyl-5-[4-(trifluoromethyl)phenyl]thiophene?
2-(4-tert-butylphenyl)-3-(4-methoxyphenyl)-4-phenyl-5-[4-(trifluoromethyl)phenyl]thiophene has a molecular weight of 542.67 g/mol, XLogP of 10.74, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-3-(4-methoxyphenyl)-4-phenyl-5-[4-(trifluoromethyl)phenyl]thiophene is sourced from PubChem (CID 86341903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).