4-[6-[3,5-di(dibenzothiophen-2-yl)phenyl]-2-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]benzonitrile

C52H30N4S2 — CID 130263265

IUPAC4-[6-[3,5-di(dibenzothiophen-2-yl)phenyl]-2-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]benzonitrile
SMILESN#Cc1ccc(-c2cc(-c3cc(-c4ccc5sc6ccccc6c5c4)cc(-c4ccc5sc6ccccc6c5c4)c3)nc(-c3ccc(-c4cccnc4)cc3)n2)cc1
InChIInChI=1S/C52H30N4S2/c53-30-32-11-13-34(14-12-32)46-29-47(56-52(55-46)35-17-15-33(16-18-35)38-6-5-23-54-31-38)41-25-39(36-19-21-50-44(27-36)42-7-1-3-9-48(42)57-50)24-40(26-41)37-20-22-51-45(28-37)43-8-2-4-10-49(43)58-51/h1-29,31H
InChIKeyDKTHNZWECHDCEZ-UHFFFAOYSA-N
MW774.97 g/mol
LogP14.48
Rot. Bonds6

About 4-[6-[3,5-di(dibenzothiophen-2-yl)phenyl]-2-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]benzonitrile

4-[6-[3,5-di(dibenzothiophen-2-yl)phenyl]-2-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]benzonitrile (PubChem CID 130263265) has the molecular formula C52H30N4S2 and a molecular weight of 774.97 g/mol. Its IUPAC name is 4-[6-[3,5-di(dibenzothiophen-2-yl)phenyl]-2-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[6-[3,5-di(dibenzothiophen-2-yl)phenyl]-2-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]benzonitrile
PubChem CID130263265
Molecular FormulaC52H30N4S2
Molecular Weight774.97 g/mol
Exact Mass774.19
IUPAC Name4-[6-[3,5-di(dibenzothiophen-2-yl)phenyl]-2-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]benzonitrile
SMILESN#Cc1ccc(-c2cc(-c3cc(-c4ccc5sc6ccccc6c5c4)cc(-c4ccc5sc6ccccc6c5c4)c3)nc(-c3ccc(-c4cccnc4)cc3)n2)cc1
InChIInChI=1S/C52H30N4S2/c53-30-32-11-13-34(14-12-32)46-29-47(56-52(55-46)35-17-15-33(16-18-35)38-6-5-23-54-31-38)41-25-39(36-19-21-50-44(27-36)42-7-1-3-9-48(42)57-50)24-40(26-41)37-20-22-51-45(28-37)43-8-2-4-10-49(43)58-51/h1-29,31H
InChIKeyDKTHNZWECHDCEZ-UHFFFAOYSA-N
XLogP14.48
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.97
LogP ≤ 514.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[6-(4-dibenzothiophen-2-ylphenyl)-2-(3-pyridin-3-ylphenyl)pyrimidin-4-yl]benzonitrile
CID 130262033
4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine
CID 171585774
7-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-5-pyridin-3-ylphenyl]dibenzothiophene-3-carbonitrile
CID 171422051
2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-(4-phenylphenyl)-6-(3-pyridin-3-ylphenyl)pyrimidine
CID 130263335
4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-6-phenyl-2-(4-pyridin-3-ylphenyl)pyrimidine
CID 171584707
4-[6-dibenzothiophen-2-yl-2-(2-pyridin-3-ylphenyl)pyrimidin-4-yl]benzonitrile
CID 130262648
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-(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
2-[3,5-di(dibenzothiophen-3-yl)phenyl]-4-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 130262719
4-(3-dibenzothiophen-2-ylphenyl)-6-[3,5-di(dibenzothiophen-2-yl)phenyl]-2-phenylpyrimidine;4-[3,5-di(dibenzothiophen-2-yl)phenyl]-2-phenyl-6-[3-(3-phenylphenyl)phenyl]pyrimidine;4-[3,5-di(dibenzothiophen-2-yl)phenyl]-2-phenyl-6-[4-(3-phenylphenyl)phenyl]pyrimidine
CID 160765748
2-dibenzothiophen-2-yl-4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-6-phenylpyrimidine
CID 171583426

Frequently Asked Questions

What is the IUPAC name of 4-[6-[3,5-di(dibenzothiophen-2-yl)phenyl]-2-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]benzonitrile?
The IUPAC name of 4-[6-[3,5-di(dibenzothiophen-2-yl)phenyl]-2-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]benzonitrile (CID 130263265) is 4-[6-[3,5-di(dibenzothiophen-2-yl)phenyl]-2-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 4-[6-[3,5-di(dibenzothiophen-2-yl)phenyl]-2-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 4-[6-[3,5-di(dibenzothiophen-2-yl)phenyl]-2-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]benzonitrile is N#Cc1ccc(-c2cc(-c3cc(-c4ccc5sc6ccccc6c5c4)cc(-c4ccc5sc6ccccc6c5c4)c3)nc(-c3ccc(-c4cccnc4)cc3)n2)cc1.
What is the InChIKey of 4-[6-[3,5-di(dibenzothiophen-2-yl)phenyl]-2-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]benzonitrile?
The InChIKey is DKTHNZWECHDCEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H30N4S2/c53-30-32-11-13-34(14-12-32)46-29-47(56-52(55-46)35-17-15-33(16-18-35)38-6-5-23-54-31-38)41-25-39(36-19-21-50-44(27-36)42-7-1-3-9-48(42)57-50)24-40(26-41)37-20-22-51-45(28-37)43-8-2-4-10-49(43)58-51/h1-29,31H.
What are the key properties of 4-[6-[3,5-di(dibenzothiophen-2-yl)phenyl]-2-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]benzonitrile?
4-[6-[3,5-di(dibenzothiophen-2-yl)phenyl]-2-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]benzonitrile has a molecular weight of 774.97 g/mol, XLogP of 14.48, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[3,5-di(dibenzothiophen-2-yl)phenyl]-2-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 130263265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).