2-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]dibenzothiophene

C26H14F6S — CID 171056317

IUPAC2-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]dibenzothiophene
SMILESFC(F)(F)c1cc(-c2ccc(-c3ccc4sc5ccccc5c4c3)cc2)cc(C(F)(F)F)c1
InChIInChI=1S/C26H14F6S/c27-25(28,29)19-11-18(12-20(14-19)26(30,31)32)16-7-5-15(6-8-16)17-9-10-24-22(13-17)21-3-1-2-4-23(21)33-24/h1-14H
InChIKeyNUIRGMKVUJUWJR-UHFFFAOYSA-N
MW472.45 g/mol
LogP9.43
Rot. Bonds2

About 2-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]dibenzothiophene

2-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]dibenzothiophene (PubChem CID 171056317) has the molecular formula C26H14F6S and a molecular weight of 472.45 g/mol. Its IUPAC name is 2-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]dibenzothiophene.

Molecular Properties

Compound Name2-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]dibenzothiophene
PubChem CID171056317
Molecular FormulaC26H14F6S
Molecular Weight472.45 g/mol
Exact Mass472.07
IUPAC Name2-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]dibenzothiophene
SMILESFC(F)(F)c1cc(-c2ccc(-c3ccc4sc5ccccc5c4c3)cc2)cc(C(F)(F)F)c1
InChIInChI=1S/C26H14F6S/c27-25(28,29)19-11-18(12-20(14-19)26(30,31)32)16-7-5-15(6-8-16)17-9-10-24-22(13-17)21-3-1-2-4-23(21)33-24/h1-14H
InChIKeyNUIRGMKVUJUWJR-UHFFFAOYSA-N
XLogP9.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.45
LogP ≤ 59.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-[4-[3-[4-[4-(trifluoromethyl)phenyl]phenyl]phenyl]phenyl]dibenzothiophene
CID 171056615
2-[6-(3,5-ditert-butylphenyl)anthracen-2-yl]dibenzothiophene
CID 90262322
3-(4-dibenzothiophen-2-ylphenyl)-7-[4-(trifluoromethyl)phenyl]quinoline
CID 169293563
2-(4-iodophenyl)dibenzothiophene
CID 118465203
2-[4-(3-fluorophenyl)phenyl]dibenzothiophene
CID 170397972
2-(7-dibenzothiophen-2-ylpyren-2-yl)dibenzothiophene
CID 139341252
CID 171583605
CID 171583605
1-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-3,5-bis(trifluoromethyl)benzene
CID 163216983
2-dibenzothiophen-2-yl-5-[7-[3-ethyl-5-(trifluoromethyl)phenyl]naphthalen-2-yl]pyridine
CID 170294100
4-[3,5-di(dibenzothiophen-2-yl)phenyl]-N,N-diphenylaniline
CID 121383193
2,5-di(dibenzothiophen-2-yl)benzene-1,4-diol
CID 169075776
2-[3-(3-triphenylen-2-ylphenyl)phenyl]dibenzothiophene
CID 90295288

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]dibenzothiophene?
The IUPAC name of 2-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]dibenzothiophene (CID 171056317) is 2-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]dibenzothiophene.
What is the SMILES notation for 2-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]dibenzothiophene?
The canonical SMILES for 2-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]dibenzothiophene is FC(F)(F)c1cc(-c2ccc(-c3ccc4sc5ccccc5c4c3)cc2)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]dibenzothiophene?
The InChIKey is NUIRGMKVUJUWJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H14F6S/c27-25(28,29)19-11-18(12-20(14-19)26(30,31)32)16-7-5-15(6-8-16)17-9-10-24-22(13-17)21-3-1-2-4-23(21)33-24/h1-14H.
What are the key properties of 2-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]dibenzothiophene?
2-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]dibenzothiophene has a molecular weight of 472.45 g/mol, XLogP of 9.43, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]dibenzothiophene is sourced from PubChem (CID 171056317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).