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3-[3-[6-[3,5-bis(trifluoromethyl)phenyl]dibenzothiophen-4-yl]-5-pyridin-3-ylphenyl]pyridine

C36H20F6N2S — CID 175610894

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC3-[3-[6-[3,5-bis(trifluoromethyl)phenyl]dibenzothiophen-4-yl]-5-pyridin-3-ylphenyl]pyridine
SMILESFC(F)(F)c1cc(-c2cccc3c2sc2c(-c4cc(-c5cccnc5)cc(-c5cccnc5)c4)cccc23)cc(C(F)(F)F)c1
InChIInChI=1S/C36H20F6N2S/c37-35(38,39)27-16-26(17-28(18-27)36(40,41)42)30-8-2-10-32-31-9-1-7-29(33(31)45-34(30)32)25-14-23(21-5-3-11-43-19-21)13-24(15-25)22-6-4-12-44-20-22/h1-20H
InChIKeyBIZKXXJSKBYGFJ-UHFFFAOYSA-N
MW626.63 g/mol
LogP11.55
Rot. Bonds4

About 3-[3-[6-[3,5-bis(trifluoromethyl)phenyl]dibenzothiophen-4-yl]-5-pyridin-3-ylphenyl]pyridine

3-[3-[6-[3,5-bis(trifluoromethyl)phenyl]dibenzothiophen-4-yl]-5-pyridin-3-ylphenyl]pyridine (PubChem CID 175610894) has the molecular formula C36H20F6N2S and a molecular weight of 626.63 g/mol. Its IUPAC name is 3-[3-[6-[3,5-bis(trifluoromethyl)phenyl]dibenzothiophen-4-yl]-5-pyridin-3-ylphenyl]pyridine.

Molecular Properties

Compound Name3-[3-[6-[3,5-bis(trifluoromethyl)phenyl]dibenzothiophen-4-yl]-5-pyridin-3-ylphenyl]pyridine
PubChem CID175610894
Molecular FormulaC36H20F6N2S
Molecular Weight626.63 g/mol
Exact Mass626.13
IUPAC Name3-[3-[6-[3,5-bis(trifluoromethyl)phenyl]dibenzothiophen-4-yl]-5-pyridin-3-ylphenyl]pyridine
SMILESFC(F)(F)c1cc(-c2cccc3c2sc2c(-c4cc(-c5cccnc5)cc(-c5cccnc5)c4)cccc23)cc(C(F)(F)F)c1
InChIInChI=1S/C36H20F6N2S/c37-35(38,39)27-16-26(17-28(18-27)36(40,41)42)30-8-2-10-32-31-9-1-7-29(33(31)45-34(30)32)25-14-23(21-5-3-11-43-19-21)13-24(15-25)22-6-4-12-44-20-22/h1-20H
InChIKeyBIZKXXJSKBYGFJ-UHFFFAOYSA-N
XLogP11.55
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.63
LogP ≤ 511.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[6-[3,5-bis(trifluoromethyl)phenyl]dibenzothiophen-4-yl]-5-pyridin-3-ylphenyl]pyridine?
The IUPAC name of 3-[3-[6-[3,5-bis(trifluoromethyl)phenyl]dibenzothiophen-4-yl]-5-pyridin-3-ylphenyl]pyridine (CID 175610894) is 3-[3-[6-[3,5-bis(trifluoromethyl)phenyl]dibenzothiophen-4-yl]-5-pyridin-3-ylphenyl]pyridine.
What is the SMILES notation for 3-[3-[6-[3,5-bis(trifluoromethyl)phenyl]dibenzothiophen-4-yl]-5-pyridin-3-ylphenyl]pyridine?
The canonical SMILES for 3-[3-[6-[3,5-bis(trifluoromethyl)phenyl]dibenzothiophen-4-yl]-5-pyridin-3-ylphenyl]pyridine is FC(F)(F)c1cc(-c2cccc3c2sc2c(-c4cc(-c5cccnc5)cc(-c5cccnc5)c4)cccc23)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[3-[6-[3,5-bis(trifluoromethyl)phenyl]dibenzothiophen-4-yl]-5-pyridin-3-ylphenyl]pyridine?
The InChIKey is BIZKXXJSKBYGFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H20F6N2S/c37-35(38,39)27-16-26(17-28(18-27)36(40,41)42)30-8-2-10-32-31-9-1-7-29(33(31)45-34(30)32)25-14-23(21-5-3-11-43-19-21)13-24(15-25)22-6-4-12-44-20-22/h1-20H.
What are the key properties of 3-[3-[6-[3,5-bis(trifluoromethyl)phenyl]dibenzothiophen-4-yl]-5-pyridin-3-ylphenyl]pyridine?
3-[3-[6-[3,5-bis(trifluoromethyl)phenyl]dibenzothiophen-4-yl]-5-pyridin-3-ylphenyl]pyridine has a molecular weight of 626.63 g/mol, XLogP of 11.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[6-[3,5-bis(trifluoromethyl)phenyl]dibenzothiophen-4-yl]-5-pyridin-3-ylphenyl]pyridine is sourced from PubChem (CID 175610894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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