4-[4-(4-bromo-3-methylphenyl)-6-(4-cyano-2-methylphenyl)-1,3,5-triazin-2-yl]-3-methylbenzonitrile

C26H18BrN5 — CID 102286290

IUPAC4-[4-(4-bromo-3-methylphenyl)-6-(4-cyano-2-methylphenyl)-1,3,5-triazin-2-yl]-3-methylbenzonitrile
SMILESCc1cc(-c2nc(-c3ccc(C#N)cc3C)nc(-c3ccc(C#N)cc3C)n2)ccc1Br
InChIInChI=1S/C26H18BrN5/c1-15-10-18(13-28)4-7-21(15)25-30-24(20-6-9-23(27)17(3)12-20)31-26(32-25)22-8-5-19(14-29)11-16(22)2/h4-12H,1-3H3
InChIKeyPIIZIHZRGKTIEX-UHFFFAOYSA-N
MW480.37 g/mol
LogP6.30
Rot. Bonds3

About 4-[4-(4-bromo-3-methylphenyl)-6-(4-cyano-2-methylphenyl)-1,3,5-triazin-2-yl]-3-methylbenzonitrile

4-[4-(4-bromo-3-methylphenyl)-6-(4-cyano-2-methylphenyl)-1,3,5-triazin-2-yl]-3-methylbenzonitrile (PubChem CID 102286290) has the molecular formula C26H18BrN5 and a molecular weight of 480.37 g/mol. Its IUPAC name is 4-[4-(4-bromo-3-methylphenyl)-6-(4-cyano-2-methylphenyl)-1,3,5-triazin-2-yl]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[4-(4-bromo-3-methylphenyl)-6-(4-cyano-2-methylphenyl)-1,3,5-triazin-2-yl]-3-methylbenzonitrile
PubChem CID102286290
Molecular FormulaC26H18BrN5
Molecular Weight480.37 g/mol
Exact Mass479.07
IUPAC Name4-[4-(4-bromo-3-methylphenyl)-6-(4-cyano-2-methylphenyl)-1,3,5-triazin-2-yl]-3-methylbenzonitrile
SMILESCc1cc(-c2nc(-c3ccc(C#N)cc3C)nc(-c3ccc(C#N)cc3C)n2)ccc1Br
InChIInChI=1S/C26H18BrN5/c1-15-10-18(13-28)4-7-21(15)25-30-24(20-6-9-23(27)17(3)12-20)31-26(32-25)22-8-5-19(14-29)11-16(22)2/h4-12H,1-3H3
InChIKeyPIIZIHZRGKTIEX-UHFFFAOYSA-N
XLogP6.30
TPSA86.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.37
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[4-(4-bromo-3-methylphenyl)-6-(4-cyano-2-methylphenyl)-1,3,5-triazin-2-yl]-3-methylbenzonitrile with MolForge

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Related Compounds

4-[4-(4-bromonaphthalen-1-yl)-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 166031234
4-(4-hydroxyphenyl)-3-methylbenzonitrile
CID 22274632
4-(4-bromothiophen-3-yl)-3-methylbenzonitrile
CID 67254694
4-(4-tert-butylphenyl)-3-methylbenzonitrile
CID 164818628
4-(4-bromo-2,5-difluorophenyl)-3-methylbenzonitrile
CID 167103476
3-[2,4-bis[3-[4-(3,4-dimethylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]benzonitrile
CID 170214845
2-(4-bromo-3-methylphenyl)-6-methylpyrimidin-4-amine
CID 66479676
3-methyl-4-(3-phenyl-1,2,4-oxadiazol-5-yl)benzonitrile
CID 103827436
lithium;alumane;4-bromo-3-methylbenzonitrile;(4-bromo-3-methylphenyl)methanamine;hydride
CID 158510263
4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-[2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile
CID 169297037
4-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-3-methylbenzonitrile
CID 103827462
3-(4-bromo-3-methylphenyl)prop-2-ynenitrile
CID 116791128

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-bromo-3-methylphenyl)-6-(4-cyano-2-methylphenyl)-1,3,5-triazin-2-yl]-3-methylbenzonitrile?
The IUPAC name of 4-[4-(4-bromo-3-methylphenyl)-6-(4-cyano-2-methylphenyl)-1,3,5-triazin-2-yl]-3-methylbenzonitrile (CID 102286290) is 4-[4-(4-bromo-3-methylphenyl)-6-(4-cyano-2-methylphenyl)-1,3,5-triazin-2-yl]-3-methylbenzonitrile.
What is the SMILES notation for 4-[4-(4-bromo-3-methylphenyl)-6-(4-cyano-2-methylphenyl)-1,3,5-triazin-2-yl]-3-methylbenzonitrile?
The canonical SMILES for 4-[4-(4-bromo-3-methylphenyl)-6-(4-cyano-2-methylphenyl)-1,3,5-triazin-2-yl]-3-methylbenzonitrile is Cc1cc(-c2nc(-c3ccc(C#N)cc3C)nc(-c3ccc(C#N)cc3C)n2)ccc1Br.
What is the InChIKey of 4-[4-(4-bromo-3-methylphenyl)-6-(4-cyano-2-methylphenyl)-1,3,5-triazin-2-yl]-3-methylbenzonitrile?
The InChIKey is PIIZIHZRGKTIEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18BrN5/c1-15-10-18(13-28)4-7-21(15)25-30-24(20-6-9-23(27)17(3)12-20)31-26(32-25)22-8-5-19(14-29)11-16(22)2/h4-12H,1-3H3.
What are the key properties of 4-[4-(4-bromo-3-methylphenyl)-6-(4-cyano-2-methylphenyl)-1,3,5-triazin-2-yl]-3-methylbenzonitrile?
4-[4-(4-bromo-3-methylphenyl)-6-(4-cyano-2-methylphenyl)-1,3,5-triazin-2-yl]-3-methylbenzonitrile has a molecular weight of 480.37 g/mol, XLogP of 6.30, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-bromo-3-methylphenyl)-6-(4-cyano-2-methylphenyl)-1,3,5-triazin-2-yl]-3-methylbenzonitrile is sourced from PubChem (CID 102286290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).