4-[3-(2-chloro-6-phenylpyrimidin-4-yl)phenyl]benzonitrile

C23H14ClN3 — CID 130452678

IUPAC4-[3-(2-chloro-6-phenylpyrimidin-4-yl)phenyl]benzonitrile
SMILESN#Cc1ccc(-c2cccc(-c3cc(-c4ccccc4)nc(Cl)n3)c2)cc1
InChIInChI=1S/C23H14ClN3/c24-23-26-21(18-5-2-1-3-6-18)14-22(27-23)20-8-4-7-19(13-20)17-11-9-16(15-25)10-12-17/h1-14H
InChIKeyDKRQTKFDDBTONP-UHFFFAOYSA-N
MW367.84 g/mol
LogP6.00
Rot. Bonds3

About 4-[3-(2-chloro-6-phenylpyrimidin-4-yl)phenyl]benzonitrile

4-[3-(2-chloro-6-phenylpyrimidin-4-yl)phenyl]benzonitrile (PubChem CID 130452678) has the molecular formula C23H14ClN3 and a molecular weight of 367.84 g/mol. Its IUPAC name is 4-[3-(2-chloro-6-phenylpyrimidin-4-yl)phenyl]benzonitrile.

Molecular Properties

Compound Name4-[3-(2-chloro-6-phenylpyrimidin-4-yl)phenyl]benzonitrile
PubChem CID130452678
Molecular FormulaC23H14ClN3
Molecular Weight367.84 g/mol
Exact Mass367.09
IUPAC Name4-[3-(2-chloro-6-phenylpyrimidin-4-yl)phenyl]benzonitrile
SMILESN#Cc1ccc(-c2cccc(-c3cc(-c4ccccc4)nc(Cl)n3)c2)cc1
InChIInChI=1S/C23H14ClN3/c24-23-26-21(18-5-2-1-3-6-18)14-22(27-23)20-8-4-7-19(13-20)17-11-9-16(15-25)10-12-17/h1-14H
InChIKeyDKRQTKFDDBTONP-UHFFFAOYSA-N
XLogP6.00
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.84
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 154614201
4-[2-(4-cyanophenyl)-4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]benzonitrile
CID 170032601
3-[3-[4-chloro-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 168774596
2-chloro-4-[4-[4-(2-iodo-6-phenylpyrimidin-4-yl)phenyl]phenyl]-6-phenylpyrimidine
CID 88562869
4-[2-[5-[4-(4-cyanophenyl)-6-phenylpyrimidin-2-yl]naphthalen-1-yl]-6-phenylpyrimidin-4-yl]benzonitrile
CID 122448003
4-[2-chloro-6-[4-(9-phenylcarbazol-3-yl)phenyl]pyrimidin-4-yl]benzonitrile
CID 144600879
4-[3-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]fluoranthen-3-yl]phenyl]benzonitrile
CID 165376192
4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]benzonitrile
CID 102136380
2-chloro-4-naphthalen-2-yl-6-phenylpyrimidine
CID 88558011
4-[4-[5-[4-(2,6-diphenyl-4-pyridinyl)phenyl]naphthalen-1-yl]naphthalen-1-yl]benzonitrile
CID 146653688
2,4-diphenyl-6-[4-[3-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine;bis(2,4-diphenyl-6-[4-[3-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine)
CID 163726860
4-[7-(4-cyanophenyl)-2,9-bis(4-phenylphenyl)-1,10-phenanthrolin-4-yl]benzonitrile
CID 70909439

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-chloro-6-phenylpyrimidin-4-yl)phenyl]benzonitrile?
The IUPAC name of 4-[3-(2-chloro-6-phenylpyrimidin-4-yl)phenyl]benzonitrile (CID 130452678) is 4-[3-(2-chloro-6-phenylpyrimidin-4-yl)phenyl]benzonitrile.
What is the SMILES notation for 4-[3-(2-chloro-6-phenylpyrimidin-4-yl)phenyl]benzonitrile?
The canonical SMILES for 4-[3-(2-chloro-6-phenylpyrimidin-4-yl)phenyl]benzonitrile is N#Cc1ccc(-c2cccc(-c3cc(-c4ccccc4)nc(Cl)n3)c2)cc1.
What is the InChIKey of 4-[3-(2-chloro-6-phenylpyrimidin-4-yl)phenyl]benzonitrile?
The InChIKey is DKRQTKFDDBTONP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14ClN3/c24-23-26-21(18-5-2-1-3-6-18)14-22(27-23)20-8-4-7-19(13-20)17-11-9-16(15-25)10-12-17/h1-14H.
What are the key properties of 4-[3-(2-chloro-6-phenylpyrimidin-4-yl)phenyl]benzonitrile?
4-[3-(2-chloro-6-phenylpyrimidin-4-yl)phenyl]benzonitrile has a molecular weight of 367.84 g/mol, XLogP of 6.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-chloro-6-phenylpyrimidin-4-yl)phenyl]benzonitrile is sourced from PubChem (CID 130452678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).