4-[4-(4-bromophenyl)-6-cyclohexa-2,4-dien-1-yl-1,3,5-triazin-2-yl]benzonitrile

C22H15BrN4 — CID 146480614

IUPAC4-[4-(4-bromophenyl)-6-cyclohexa-2,4-dien-1-yl-1,3,5-triazin-2-yl]benzonitrile
SMILESN#Cc1ccc(-c2nc(-c3ccc(Br)cc3)nc(C3C=CC=CC3)n2)cc1
InChIInChI=1S/C22H15BrN4/c23-19-12-10-18(11-13-19)22-26-20(16-4-2-1-3-5-16)25-21(27-22)17-8-6-15(14-24)7-9-17/h1-4,6-13,16H,5H2
InChIKeyMFHOZEFWNROMAZ-UHFFFAOYSA-N
MW415.29 g/mol
LogP5.44
Rot. Bonds3

About 4-[4-(4-bromophenyl)-6-cyclohexa-2,4-dien-1-yl-1,3,5-triazin-2-yl]benzonitrile

4-[4-(4-bromophenyl)-6-cyclohexa-2,4-dien-1-yl-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 146480614) has the molecular formula C22H15BrN4 and a molecular weight of 415.29 g/mol. Its IUPAC name is 4-[4-(4-bromophenyl)-6-cyclohexa-2,4-dien-1-yl-1,3,5-triazin-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-(4-bromophenyl)-6-cyclohexa-2,4-dien-1-yl-1,3,5-triazin-2-yl]benzonitrile
PubChem CID146480614
Molecular FormulaC22H15BrN4
Molecular Weight415.29 g/mol
Exact Mass414.05
IUPAC Name4-[4-(4-bromophenyl)-6-cyclohexa-2,4-dien-1-yl-1,3,5-triazin-2-yl]benzonitrile
SMILESN#Cc1ccc(-c2nc(-c3ccc(Br)cc3)nc(C3C=CC=CC3)n2)cc1
InChIInChI=1S/C22H15BrN4/c23-19-12-10-18(11-13-19)22-26-20(16-4-2-1-3-5-16)25-21(27-22)17-8-6-15(14-24)7-9-17/h1-4,6-13,16H,5H2
InChIKeyMFHOZEFWNROMAZ-UHFFFAOYSA-N
XLogP5.44
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.29
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-[6-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]fluoranthen-3-yl]benzonitrile
CID 156575643
2-[4-cyclohexa-2,4-dien-1-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenol
CID 137091225
2-chloro-4-cyclohexa-2,4-dien-1-yl-6-naphthalen-2-yl-1,3,5-triazine
CID 170046238
4-[6-(4-bromophenyl)-2-phenylpyrimidin-4-yl]benzonitrile
CID 44542251
4-[4-(4-bromophenyl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile
CID 156551370
2-cyclohexa-2,4-dien-1-yl-4-phenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine
CID 152947779
2-cyclohexa-2,4-dien-1-yl-4-[3-(4-naphthalen-1-yl-6-phenylpyrimidin-2-yl)naphthalen-2-yl]-6-phenyl-1,3,5-triazine
CID 166656868
4-[4-(3,5-dibromophenyl)-6-naphthalen-2-yl-1,3,5-triazin-2-yl]benzonitrile
CID 155195876
2-cyclohexa-2,4-dien-1-yl-4-(6-dibenzofuran-4-yldibenzofuran-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 167183078
4-[4-[4-[4-[4-[4-[4-[4-[4-[4-(4-cyanophenyl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]benzonitrile
CID 155476468
9-[4-[4-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-3,6-dimethylcarbazole
CID 155205585
3-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-9-phenyl-6-(9-phenylcarbazol-3-yl)carbazole
CID 123883456

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-bromophenyl)-6-cyclohexa-2,4-dien-1-yl-1,3,5-triazin-2-yl]benzonitrile?
The IUPAC name of 4-[4-(4-bromophenyl)-6-cyclohexa-2,4-dien-1-yl-1,3,5-triazin-2-yl]benzonitrile (CID 146480614) is 4-[4-(4-bromophenyl)-6-cyclohexa-2,4-dien-1-yl-1,3,5-triazin-2-yl]benzonitrile.
What is the SMILES notation for 4-[4-(4-bromophenyl)-6-cyclohexa-2,4-dien-1-yl-1,3,5-triazin-2-yl]benzonitrile?
The canonical SMILES for 4-[4-(4-bromophenyl)-6-cyclohexa-2,4-dien-1-yl-1,3,5-triazin-2-yl]benzonitrile is N#Cc1ccc(-c2nc(-c3ccc(Br)cc3)nc(C3C=CC=CC3)n2)cc1.
What is the InChIKey of 4-[4-(4-bromophenyl)-6-cyclohexa-2,4-dien-1-yl-1,3,5-triazin-2-yl]benzonitrile?
The InChIKey is MFHOZEFWNROMAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BrN4/c23-19-12-10-18(11-13-19)22-26-20(16-4-2-1-3-5-16)25-21(27-22)17-8-6-15(14-24)7-9-17/h1-4,6-13,16H,5H2.
What are the key properties of 4-[4-(4-bromophenyl)-6-cyclohexa-2,4-dien-1-yl-1,3,5-triazin-2-yl]benzonitrile?
4-[4-(4-bromophenyl)-6-cyclohexa-2,4-dien-1-yl-1,3,5-triazin-2-yl]benzonitrile has a molecular weight of 415.29 g/mol, XLogP of 5.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-bromophenyl)-6-cyclohexa-2,4-dien-1-yl-1,3,5-triazin-2-yl]benzonitrile is sourced from PubChem (CID 146480614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).