2-[4-[3-[4-[4-(trifluoromethyl)phenyl]phenyl]phenyl]phenyl]dibenzothiophene

C37H23F3S — CID 171056615

IUPAC2-[4-[3-[4-[4-(trifluoromethyl)phenyl]phenyl]phenyl]phenyl]dibenzothiophene
SMILESFC(F)(F)c1ccc(-c2ccc(-c3cccc(-c4ccc(-c5ccc6sc7ccccc7c6c5)cc4)c3)cc2)cc1
InChIInChI=1S/C37H23F3S/c38-37(39,40)32-19-16-25(17-20-32)24-8-10-26(11-9-24)29-4-3-5-30(22-29)27-12-14-28(15-13-27)31-18-21-36-34(23-31)33-6-1-2-7-35(33)41-36/h1-23H
InChIKeySPLMLIULYBGUSA-UHFFFAOYSA-N
MW556.65 g/mol
LogP11.74
Rot. Bonds4

About 2-[4-[3-[4-[4-(trifluoromethyl)phenyl]phenyl]phenyl]phenyl]dibenzothiophene

2-[4-[3-[4-[4-(trifluoromethyl)phenyl]phenyl]phenyl]phenyl]dibenzothiophene (PubChem CID 171056615) has the molecular formula C37H23F3S and a molecular weight of 556.65 g/mol. Its IUPAC name is 2-[4-[3-[4-[4-(trifluoromethyl)phenyl]phenyl]phenyl]phenyl]dibenzothiophene.

Molecular Properties

Compound Name2-[4-[3-[4-[4-(trifluoromethyl)phenyl]phenyl]phenyl]phenyl]dibenzothiophene
PubChem CID171056615
Molecular FormulaC37H23F3S
Molecular Weight556.65 g/mol
Exact Mass556.15
IUPAC Name2-[4-[3-[4-[4-(trifluoromethyl)phenyl]phenyl]phenyl]phenyl]dibenzothiophene
SMILESFC(F)(F)c1ccc(-c2ccc(-c3cccc(-c4ccc(-c5ccc6sc7ccccc7c6c5)cc4)c3)cc2)cc1
InChIInChI=1S/C37H23F3S/c38-37(39,40)32-19-16-25(17-20-32)24-8-10-26(11-9-24)29-4-3-5-30(22-29)27-12-14-28(15-13-27)31-18-21-36-34(23-31)33-6-1-2-7-35(33)41-36/h1-23H
InChIKeySPLMLIULYBGUSA-UHFFFAOYSA-N
XLogP11.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.65
LogP ≤ 511.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]dibenzothiophene
CID 171056317
2-[3-(3-triphenylen-2-ylphenyl)phenyl]dibenzothiophene
CID 90295288
2-[3-[7-(3-dibenzothiophen-2-ylphenyl)triphenylen-2-yl]phenyl]dibenzothiophene
CID 118490703
3-(4-dibenzothiophen-2-ylphenyl)-7-[4-(trifluoromethyl)phenyl]quinoline
CID 169293563
2-[4-(3-fluorophenyl)phenyl]dibenzothiophene
CID 170397972
2-[10-[3-(10-dibenzothiophen-2-ylanthracen-9-yl)phenyl]anthracen-9-yl]dibenzothiophene
CID 153438373
N-[4-(3-dibenzothiophen-2-ylphenyl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 118640902
N-[4-(3-dibenzothiophen-2-ylphenyl)phenyl]-4-phenyl-N-[4-(3-phenylphenyl)phenyl]aniline
CID 121261318
4-[4-[6-[4-[4-(trifluoromethyl)phenyl]phenyl]naphthalen-2-yl]phenyl]dibenzothiophene
CID 169293546
CID 171583605
CID 171583605
2-[3-[10-(4-tert-butylphenyl)-9-phenylanthracen-2-yl]phenyl]dibenzothiophene;2-[3-[10-(4-methylphenyl)-9-phenylanthracen-2-yl]phenyl]dibenzothiophene;2-[3-[10-phenyl-9-(3-phenylphenyl)anthracen-2-yl]phenyl]dibenzothiophene
CID 160759480
4-[4-[7-[4-(trifluoromethyl)phenyl]naphthalen-2-yl]phenyl]dibenzothiophene
CID 169294074

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[4-[4-(trifluoromethyl)phenyl]phenyl]phenyl]phenyl]dibenzothiophene?
The IUPAC name of 2-[4-[3-[4-[4-(trifluoromethyl)phenyl]phenyl]phenyl]phenyl]dibenzothiophene (CID 171056615) is 2-[4-[3-[4-[4-(trifluoromethyl)phenyl]phenyl]phenyl]phenyl]dibenzothiophene.
What is the SMILES notation for 2-[4-[3-[4-[4-(trifluoromethyl)phenyl]phenyl]phenyl]phenyl]dibenzothiophene?
The canonical SMILES for 2-[4-[3-[4-[4-(trifluoromethyl)phenyl]phenyl]phenyl]phenyl]dibenzothiophene is FC(F)(F)c1ccc(-c2ccc(-c3cccc(-c4ccc(-c5ccc6sc7ccccc7c6c5)cc4)c3)cc2)cc1.
What is the InChIKey of 2-[4-[3-[4-[4-(trifluoromethyl)phenyl]phenyl]phenyl]phenyl]dibenzothiophene?
The InChIKey is SPLMLIULYBGUSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H23F3S/c38-37(39,40)32-19-16-25(17-20-32)24-8-10-26(11-9-24)29-4-3-5-30(22-29)27-12-14-28(15-13-27)31-18-21-36-34(23-31)33-6-1-2-7-35(33)41-36/h1-23H.
What are the key properties of 2-[4-[3-[4-[4-(trifluoromethyl)phenyl]phenyl]phenyl]phenyl]dibenzothiophene?
2-[4-[3-[4-[4-(trifluoromethyl)phenyl]phenyl]phenyl]phenyl]dibenzothiophene has a molecular weight of 556.65 g/mol, XLogP of 11.74, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[4-[4-(trifluoromethyl)phenyl]phenyl]phenyl]phenyl]dibenzothiophene is sourced from PubChem (CID 171056615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).