2-[3-[3-(6-dibenzofuran-4-yldibenzothiophen-4-yl)phenyl]-5-pyridin-2-ylphenyl]pyridine

C46H28N2OS — CID 122679622

IUPAC2-[3-[3-(6-dibenzofuran-4-yldibenzothiophen-4-yl)phenyl]-5-pyridin-2-ylphenyl]pyridine
SMILESc1ccc(-c2cc(-c3cccc(-c4cccc5c4sc4c(-c6cccc7c6oc6ccccc67)cccc45)c3)cc(-c3ccccn3)c2)nc1
InChIInChI=1S/C46H28N2OS/c1-2-22-43-35(13-1)36-15-9-16-37(44(36)49-43)38-17-10-19-40-39-18-8-14-34(45(39)50-46(38)40)30-12-7-11-29(25-30)31-26-32(41-20-3-5-23-47-41)28-33(27-31)42-21-4-6-24-48-42/h1-28H
InChIKeyNJNVTMFSDFPJMX-UHFFFAOYSA-N
MW656.81 g/mol
LogP13.08
Rot. Bonds5

About 2-[3-[3-(6-dibenzofuran-4-yldibenzothiophen-4-yl)phenyl]-5-pyridin-2-ylphenyl]pyridine

2-[3-[3-(6-dibenzofuran-4-yldibenzothiophen-4-yl)phenyl]-5-pyridin-2-ylphenyl]pyridine (PubChem CID 122679622) has the molecular formula C46H28N2OS and a molecular weight of 656.81 g/mol. Its IUPAC name is 2-[3-[3-(6-dibenzofuran-4-yldibenzothiophen-4-yl)phenyl]-5-pyridin-2-ylphenyl]pyridine.

Molecular Properties

Compound Name2-[3-[3-(6-dibenzofuran-4-yldibenzothiophen-4-yl)phenyl]-5-pyridin-2-ylphenyl]pyridine
PubChem CID122679622
Molecular FormulaC46H28N2OS
Molecular Weight656.81 g/mol
Exact Mass656.19
IUPAC Name2-[3-[3-(6-dibenzofuran-4-yldibenzothiophen-4-yl)phenyl]-5-pyridin-2-ylphenyl]pyridine
SMILESc1ccc(-c2cc(-c3cccc(-c4cccc5c4sc4c(-c6cccc7c6oc6ccccc67)cccc45)c3)cc(-c3ccccn3)c2)nc1
InChIInChI=1S/C46H28N2OS/c1-2-22-43-35(13-1)36-15-9-16-37(44(36)49-43)38-17-10-19-40-39-18-8-14-34(45(39)50-46(38)40)30-12-7-11-29(25-30)31-26-32(41-20-3-5-23-47-41)28-33(27-31)42-21-4-6-24-48-42/h1-28H
InChIKeyNJNVTMFSDFPJMX-UHFFFAOYSA-N
XLogP13.08
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.81
LogP ≤ 513.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(6-dibenzofuran-4-yldibenzothiophen-4-yl)phenyl]-5-pyridin-2-ylphenyl]pyridine?
The IUPAC name of 2-[3-[3-(6-dibenzofuran-4-yldibenzothiophen-4-yl)phenyl]-5-pyridin-2-ylphenyl]pyridine (CID 122679622) is 2-[3-[3-(6-dibenzofuran-4-yldibenzothiophen-4-yl)phenyl]-5-pyridin-2-ylphenyl]pyridine.
What is the SMILES notation for 2-[3-[3-(6-dibenzofuran-4-yldibenzothiophen-4-yl)phenyl]-5-pyridin-2-ylphenyl]pyridine?
The canonical SMILES for 2-[3-[3-(6-dibenzofuran-4-yldibenzothiophen-4-yl)phenyl]-5-pyridin-2-ylphenyl]pyridine is c1ccc(-c2cc(-c3cccc(-c4cccc5c4sc4c(-c6cccc7c6oc6ccccc67)cccc45)c3)cc(-c3ccccn3)c2)nc1.
What is the InChIKey of 2-[3-[3-(6-dibenzofuran-4-yldibenzothiophen-4-yl)phenyl]-5-pyridin-2-ylphenyl]pyridine?
The InChIKey is NJNVTMFSDFPJMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N2OS/c1-2-22-43-35(13-1)36-15-9-16-37(44(36)49-43)38-17-10-19-40-39-18-8-14-34(45(39)50-46(38)40)30-12-7-11-29(25-30)31-26-32(41-20-3-5-23-47-41)28-33(27-31)42-21-4-6-24-48-42/h1-28H.
What are the key properties of 2-[3-[3-(6-dibenzofuran-4-yldibenzothiophen-4-yl)phenyl]-5-pyridin-2-ylphenyl]pyridine?
2-[3-[3-(6-dibenzofuran-4-yldibenzothiophen-4-yl)phenyl]-5-pyridin-2-ylphenyl]pyridine has a molecular weight of 656.81 g/mol, XLogP of 13.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(6-dibenzofuran-4-yldibenzothiophen-4-yl)phenyl]-5-pyridin-2-ylphenyl]pyridine is sourced from PubChem (CID 122679622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).