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

C34H20N4S — CID 130262648

IUPAC4-[6-dibenzothiophen-2-yl-2-(2-pyridin-3-ylphenyl)pyrimidin-4-yl]benzonitrile
SMILESN#Cc1ccc(-c2cc(-c3ccc4sc5ccccc5c4c3)nc(-c3ccccc3-c3cccnc3)n2)cc1
InChIInChI=1S/C34H20N4S/c35-20-22-11-13-23(14-12-22)30-19-31(24-15-16-33-29(18-24)27-8-3-4-10-32(27)39-33)38-34(37-30)28-9-2-1-7-26(28)25-6-5-17-36-21-25/h1-19,21H
InChIKeyKAEOREYMLDOXNL-UHFFFAOYSA-N
MW516.63 g/mol
LogP8.78
Rot. Bonds4

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

4-[6-dibenzothiophen-2-yl-2-(2-pyridin-3-ylphenyl)pyrimidin-4-yl]benzonitrile (PubChem CID 130262648) has the molecular formula C34H20N4S and a molecular weight of 516.63 g/mol. Its IUPAC name is 4-[6-dibenzothiophen-2-yl-2-(2-pyridin-3-ylphenyl)pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[6-dibenzothiophen-2-yl-2-(2-pyridin-3-ylphenyl)pyrimidin-4-yl]benzonitrile
PubChem CID130262648
Molecular FormulaC34H20N4S
Molecular Weight516.63 g/mol
Exact Mass516.14
IUPAC Name4-[6-dibenzothiophen-2-yl-2-(2-pyridin-3-ylphenyl)pyrimidin-4-yl]benzonitrile
SMILESN#Cc1ccc(-c2cc(-c3ccc4sc5ccccc5c4c3)nc(-c3ccccc3-c3cccnc3)n2)cc1
InChIInChI=1S/C34H20N4S/c35-20-22-11-13-23(14-12-22)30-19-31(24-15-16-33-29(18-24)27-8-3-4-10-32(27)39-33)38-34(37-30)28-9-2-1-7-26(28)25-6-5-17-36-21-25/h1-19,21H
InChIKeyKAEOREYMLDOXNL-UHFFFAOYSA-N
XLogP8.78
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.63
LogP ≤ 58.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[6-(4-dibenzothiophen-2-ylphenyl)-2-(3-pyridin-3-ylphenyl)pyrimidin-4-yl]benzonitrile
CID 130262033
4-dibenzothiophen-2-yl-6-naphthalen-1-yl-2-(2-pyridin-3-ylphenyl)pyrimidine
CID 130263532
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-phenyl-6-(2-pyridin-3-ylphenyl)-1,3,5-triazine
CID 130262835
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
2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-(4-phenylphenyl)-6-(3-pyridin-3-ylphenyl)pyrimidine
CID 130263335
4-dibenzothiophen-2-yl-6-fluoranthen-3-yl-2-(4-pyridin-3-ylphenyl)pyrimidine
CID 130262666
4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine
CID 171585774
4-[4-[6-(6-dibenzothiophen-2-ylnaphthalen-2-yl)-2-phenylpyrimidin-4-yl]naphthalen-1-yl]benzonitrile
CID 176632491
4-dibenzothiophen-2-yl-6-phenanthren-9-yl-2-(3-pyridin-3-ylphenyl)pyrimidine
CID 130262306
4-(4-dibenzothiophen-2-ylphenyl)-6-(4-naphthalen-2-ylphenyl)-2-(4-pyridin-3-ylphenyl)pyrimidine;ethane
CID 145088979
4-(3-bromo-5-pyridin-3-ylphenyl)-6-dibenzothiophen-2-yl-2-phenylpyrimidine
CID 149414750

Frequently Asked Questions

What is the IUPAC name of 4-[6-dibenzothiophen-2-yl-2-(2-pyridin-3-ylphenyl)pyrimidin-4-yl]benzonitrile?
The IUPAC name of 4-[6-dibenzothiophen-2-yl-2-(2-pyridin-3-ylphenyl)pyrimidin-4-yl]benzonitrile (CID 130262648) is 4-[6-dibenzothiophen-2-yl-2-(2-pyridin-3-ylphenyl)pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 4-[6-dibenzothiophen-2-yl-2-(2-pyridin-3-ylphenyl)pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 4-[6-dibenzothiophen-2-yl-2-(2-pyridin-3-ylphenyl)pyrimidin-4-yl]benzonitrile is N#Cc1ccc(-c2cc(-c3ccc4sc5ccccc5c4c3)nc(-c3ccccc3-c3cccnc3)n2)cc1.
What is the InChIKey of 4-[6-dibenzothiophen-2-yl-2-(2-pyridin-3-ylphenyl)pyrimidin-4-yl]benzonitrile?
The InChIKey is KAEOREYMLDOXNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H20N4S/c35-20-22-11-13-23(14-12-22)30-19-31(24-15-16-33-29(18-24)27-8-3-4-10-32(27)39-33)38-34(37-30)28-9-2-1-7-26(28)25-6-5-17-36-21-25/h1-19,21H.
What are the key properties of 4-[6-dibenzothiophen-2-yl-2-(2-pyridin-3-ylphenyl)pyrimidin-4-yl]benzonitrile?
4-[6-dibenzothiophen-2-yl-2-(2-pyridin-3-ylphenyl)pyrimidin-4-yl]benzonitrile has a molecular weight of 516.63 g/mol, XLogP of 8.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-dibenzothiophen-2-yl-2-(2-pyridin-3-ylphenyl)pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 130262648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).