2-(8-pyridin-3-yldibenzothiophen-2-yl)-6-[8-(3-pyridin-3-ylphenyl)dibenzofuran-2-yl]pyridine

C45H27N3OS — CID 58501569

IUPAC2-(8-pyridin-3-yldibenzothiophen-2-yl)-6-[8-(3-pyridin-3-ylphenyl)dibenzofuran-2-yl]pyridine
SMILESc1cncc(-c2cccc(-c3ccc4oc5ccc(-c6cccc(-c7ccc8sc9ccc(-c%10cccnc%10)cc9c8c7)n6)cc5c4c3)c2)c1
InChIInChI=1S/C45H27N3OS/c1-5-28(21-29(6-1)34-7-3-19-46-26-34)30-11-15-42-36(22-30)37-24-32(12-16-43(37)49-42)40-9-2-10-41(48-40)33-14-18-45-39(25-33)38-23-31(13-17-44(38)50-45)35-8-4-20-47-27-35/h1-27H
InChIKeyAKYJUDVRKGWQEJ-UHFFFAOYSA-N
MW657.80 g/mol
LogP12.47
Rot. Bonds5

About 2-(8-pyridin-3-yldibenzothiophen-2-yl)-6-[8-(3-pyridin-3-ylphenyl)dibenzofuran-2-yl]pyridine

2-(8-pyridin-3-yldibenzothiophen-2-yl)-6-[8-(3-pyridin-3-ylphenyl)dibenzofuran-2-yl]pyridine (PubChem CID 58501569) has the molecular formula C45H27N3OS and a molecular weight of 657.80 g/mol. Its IUPAC name is 2-(8-pyridin-3-yldibenzothiophen-2-yl)-6-[8-(3-pyridin-3-ylphenyl)dibenzofuran-2-yl]pyridine.

Molecular Properties

Compound Name2-(8-pyridin-3-yldibenzothiophen-2-yl)-6-[8-(3-pyridin-3-ylphenyl)dibenzofuran-2-yl]pyridine
PubChem CID58501569
Molecular FormulaC45H27N3OS
Molecular Weight657.80 g/mol
Exact Mass657.19
IUPAC Name2-(8-pyridin-3-yldibenzothiophen-2-yl)-6-[8-(3-pyridin-3-ylphenyl)dibenzofuran-2-yl]pyridine
SMILESc1cncc(-c2cccc(-c3ccc4oc5ccc(-c6cccc(-c7ccc8sc9ccc(-c%10cccnc%10)cc9c8c7)n6)cc5c4c3)c2)c1
InChIInChI=1S/C45H27N3OS/c1-5-28(21-29(6-1)34-7-3-19-46-26-34)30-11-15-42-36(22-30)37-24-32(12-16-43(37)49-42)40-9-2-10-41(48-40)33-14-18-45-39(25-33)38-23-31(13-17-44(38)50-45)35-8-4-20-47-27-35/h1-27H
InChIKeyAKYJUDVRKGWQEJ-UHFFFAOYSA-N
XLogP12.47
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.80
LogP ≤ 512.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(8-pyridin-3-yldibenzothiophen-2-yl)-6-[8-(3-pyridin-3-ylphenyl)dibenzofuran-2-yl]pyridine?
The IUPAC name of 2-(8-pyridin-3-yldibenzothiophen-2-yl)-6-[8-(3-pyridin-3-ylphenyl)dibenzofuran-2-yl]pyridine (CID 58501569) is 2-(8-pyridin-3-yldibenzothiophen-2-yl)-6-[8-(3-pyridin-3-ylphenyl)dibenzofuran-2-yl]pyridine.
What is the SMILES notation for 2-(8-pyridin-3-yldibenzothiophen-2-yl)-6-[8-(3-pyridin-3-ylphenyl)dibenzofuran-2-yl]pyridine?
The canonical SMILES for 2-(8-pyridin-3-yldibenzothiophen-2-yl)-6-[8-(3-pyridin-3-ylphenyl)dibenzofuran-2-yl]pyridine is c1cncc(-c2cccc(-c3ccc4oc5ccc(-c6cccc(-c7ccc8sc9ccc(-c%10cccnc%10)cc9c8c7)n6)cc5c4c3)c2)c1.
What is the InChIKey of 2-(8-pyridin-3-yldibenzothiophen-2-yl)-6-[8-(3-pyridin-3-ylphenyl)dibenzofuran-2-yl]pyridine?
The InChIKey is AKYJUDVRKGWQEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27N3OS/c1-5-28(21-29(6-1)34-7-3-19-46-26-34)30-11-15-42-36(22-30)37-24-32(12-16-43(37)49-42)40-9-2-10-41(48-40)33-14-18-45-39(25-33)38-23-31(13-17-44(38)50-45)35-8-4-20-47-27-35/h1-27H.
What are the key properties of 2-(8-pyridin-3-yldibenzothiophen-2-yl)-6-[8-(3-pyridin-3-ylphenyl)dibenzofuran-2-yl]pyridine?
2-(8-pyridin-3-yldibenzothiophen-2-yl)-6-[8-(3-pyridin-3-ylphenyl)dibenzofuran-2-yl]pyridine has a molecular weight of 657.80 g/mol, XLogP of 12.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-pyridin-3-yldibenzothiophen-2-yl)-6-[8-(3-pyridin-3-ylphenyl)dibenzofuran-2-yl]pyridine is sourced from PubChem (CID 58501569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).