4-[6-(4-dibenzothiophen-2-ylphenyl)-2-(3-pyridin-3-ylphenyl)pyrimidin-4-yl]benzonitrile

C40H24N4S — CID 130262033

IUPAC4-[6-(4-dibenzothiophen-2-ylphenyl)-2-(3-pyridin-3-ylphenyl)pyrimidin-4-yl]benzonitrile
SMILESN#Cc1ccc(-c2cc(-c3ccc(-c4ccc5sc6ccccc6c5c4)cc3)nc(-c3cccc(-c4cccnc4)c3)n2)cc1
InChIInChI=1S/C40H24N4S/c41-24-26-10-12-28(13-11-26)36-23-37(44-40(43-36)32-6-3-5-30(21-32)33-7-4-20-42-25-33)29-16-14-27(15-17-29)31-18-19-39-35(22-31)34-8-1-2-9-38(34)45-39/h1-23,25H
InChIKeyLQYXBUZZFJHTQU-UHFFFAOYSA-N
MW592.73 g/mol
LogP10.45
Rot. Bonds5

About 4-[6-(4-dibenzothiophen-2-ylphenyl)-2-(3-pyridin-3-ylphenyl)pyrimidin-4-yl]benzonitrile

4-[6-(4-dibenzothiophen-2-ylphenyl)-2-(3-pyridin-3-ylphenyl)pyrimidin-4-yl]benzonitrile (PubChem CID 130262033) has the molecular formula C40H24N4S and a molecular weight of 592.73 g/mol. Its IUPAC name is 4-[6-(4-dibenzothiophen-2-ylphenyl)-2-(3-pyridin-3-ylphenyl)pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[6-(4-dibenzothiophen-2-ylphenyl)-2-(3-pyridin-3-ylphenyl)pyrimidin-4-yl]benzonitrile
PubChem CID130262033
Molecular FormulaC40H24N4S
Molecular Weight592.73 g/mol
Exact Mass592.17
IUPAC Name4-[6-(4-dibenzothiophen-2-ylphenyl)-2-(3-pyridin-3-ylphenyl)pyrimidin-4-yl]benzonitrile
SMILESN#Cc1ccc(-c2cc(-c3ccc(-c4ccc5sc6ccccc6c5c4)cc3)nc(-c3cccc(-c4cccnc4)c3)n2)cc1
InChIInChI=1S/C40H24N4S/c41-24-26-10-12-28(13-11-26)36-23-37(44-40(43-36)32-6-3-5-30(21-32)33-7-4-20-42-25-33)29-16-14-27(15-17-29)31-18-19-39-35(22-31)34-8-1-2-9-38(34)45-39/h1-23,25H
InChIKeyLQYXBUZZFJHTQU-UHFFFAOYSA-N
XLogP10.45
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.73
LogP ≤ 510.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[6-[3,5-di(dibenzothiophen-2-yl)phenyl]-2-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]benzonitrile
CID 130263265
2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-(4-phenylphenyl)-6-(3-pyridin-3-ylphenyl)pyrimidine
CID 130263335
4-[6-dibenzothiophen-2-yl-2-(2-pyridin-3-ylphenyl)pyrimidin-4-yl]benzonitrile
CID 130262648
4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine
CID 171585774
4-(4-dibenzothiophen-2-ylphenyl)-6-(4-phenanthren-9-ylphenyl)-2-(3-pyridin-3-ylphenyl)pyrimidine
CID 130263415
2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-(2-methylphenyl)-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine;2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-(3-phenylphenyl)-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine;4-[4-[3,5-di(dibenzothiophen-2-yl)phenyl]-6-(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]benzonitrile
CID 159725926
4-dibenzothiophen-2-yl-6-phenanthren-9-yl-2-(3-pyridin-3-ylphenyl)pyrimidine
CID 130262306
7-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-5-pyridin-3-ylphenyl]dibenzothiophene-3-carbonitrile
CID 171422051
4-(4-dibenzothiophen-2-ylphenyl)-6-(4-naphthalen-2-ylphenyl)-2-(4-pyridin-3-ylphenyl)pyrimidine;ethane
CID 145088979
2-[3,5-di(dibenzothiophen-3-yl)phenyl]-4-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 130262719
4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-6-phenyl-2-(4-pyridin-3-ylphenyl)pyrimidine
CID 171584707
2,4-diphenyl-6-[8-[4-(2-phenyl-6-pyridin-3-ylpyrimidin-4-yl)phenyl]dibenzothiophen-3-yl]-1,3,5-triazine
CID 155329014

Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-dibenzothiophen-2-ylphenyl)-2-(3-pyridin-3-ylphenyl)pyrimidin-4-yl]benzonitrile?
The IUPAC name of 4-[6-(4-dibenzothiophen-2-ylphenyl)-2-(3-pyridin-3-ylphenyl)pyrimidin-4-yl]benzonitrile (CID 130262033) is 4-[6-(4-dibenzothiophen-2-ylphenyl)-2-(3-pyridin-3-ylphenyl)pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 4-[6-(4-dibenzothiophen-2-ylphenyl)-2-(3-pyridin-3-ylphenyl)pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 4-[6-(4-dibenzothiophen-2-ylphenyl)-2-(3-pyridin-3-ylphenyl)pyrimidin-4-yl]benzonitrile is N#Cc1ccc(-c2cc(-c3ccc(-c4ccc5sc6ccccc6c5c4)cc3)nc(-c3cccc(-c4cccnc4)c3)n2)cc1.
What is the InChIKey of 4-[6-(4-dibenzothiophen-2-ylphenyl)-2-(3-pyridin-3-ylphenyl)pyrimidin-4-yl]benzonitrile?
The InChIKey is LQYXBUZZFJHTQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24N4S/c41-24-26-10-12-28(13-11-26)36-23-37(44-40(43-36)32-6-3-5-30(21-32)33-7-4-20-42-25-33)29-16-14-27(15-17-29)31-18-19-39-35(22-31)34-8-1-2-9-38(34)45-39/h1-23,25H.
What are the key properties of 4-[6-(4-dibenzothiophen-2-ylphenyl)-2-(3-pyridin-3-ylphenyl)pyrimidin-4-yl]benzonitrile?
4-[6-(4-dibenzothiophen-2-ylphenyl)-2-(3-pyridin-3-ylphenyl)pyrimidin-4-yl]benzonitrile has a molecular weight of 592.73 g/mol, XLogP of 10.45, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(4-dibenzothiophen-2-ylphenyl)-2-(3-pyridin-3-ylphenyl)pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 130262033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).