4-[4-(3-bromo-5-quinolin-5-ylphenyl)-6-(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]benzonitrile

C36H21BrN6 — CID 155195864

IUPAC4-[4-(3-bromo-5-quinolin-5-ylphenyl)-6-(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]benzonitrile
SMILESN#Cc1ccc(-c2nc(-c3ccc(-c4cccnc4)cc3)nc(-c3cc(Br)cc(-c4cccc5ncccc45)c3)n2)cc1
InChIInChI=1S/C36H21BrN6/c37-30-19-28(31-5-1-7-33-32(31)6-3-17-40-33)18-29(20-30)36-42-34(25-10-8-23(21-38)9-11-25)41-35(43-36)26-14-12-24(13-15-26)27-4-2-16-39-22-27/h1-20,22H
InChIKeyVXYZQQCFVNDAHH-UHFFFAOYSA-N
MW617.51 g/mol
LogP8.78
Rot. Bonds5

About 4-[4-(3-bromo-5-quinolin-5-ylphenyl)-6-(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]benzonitrile

4-[4-(3-bromo-5-quinolin-5-ylphenyl)-6-(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 155195864) has the molecular formula C36H21BrN6 and a molecular weight of 617.51 g/mol. Its IUPAC name is 4-[4-(3-bromo-5-quinolin-5-ylphenyl)-6-(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-(3-bromo-5-quinolin-5-ylphenyl)-6-(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]benzonitrile
PubChem CID155195864
Molecular FormulaC36H21BrN6
Molecular Weight617.51 g/mol
Exact Mass616.10
IUPAC Name4-[4-(3-bromo-5-quinolin-5-ylphenyl)-6-(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]benzonitrile
SMILESN#Cc1ccc(-c2nc(-c3ccc(-c4cccnc4)cc3)nc(-c3cc(Br)cc(-c4cccc5ncccc45)c3)n2)cc1
InChIInChI=1S/C36H21BrN6/c37-30-19-28(31-5-1-7-33-32(31)6-3-17-40-33)18-29(20-30)36-42-34(25-10-8-23(21-38)9-11-25)41-35(43-36)26-14-12-24(13-15-26)27-4-2-16-39-22-27/h1-20,22H
InChIKeyVXYZQQCFVNDAHH-UHFFFAOYSA-N
XLogP8.78
TPSA88.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.51
LogP ≤ 58.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[3-bromo-5-[4-(4-pyridin-3-ylphenyl)-6-(4-pyridin-4-ylphenyl)-1,3,5-triazin-2-yl]phenyl]quinoline
CID 155708549
5-[3-bromo-5-[4-(4-phenylphenyl)-6-pyridin-3-yl-1,3,5-triazin-2-yl]phenyl]quinoline
CID 155708548
5-[3-bromo-5-[4-naphthalen-2-yl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]phenyl]quinoline
CID 155195932
4-[4-[6-(3-bromo-5-quinolin-5-ylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]phenyl]benzonitrile
CID 155708623
5-[3-bromo-5-[2-(4-pyridin-3-ylphenyl)-6-(4-pyridin-4-ylphenyl)pyrimidin-4-yl]phenyl]quinoline
CID 155195979
2-(3-bromo-5-pyridin-3-ylphenyl)-4,6-bis(4-pyridin-3-ylphenyl)-1,3,5-triazine
CID 155195987
4-[6-[3-(3,5-dipyridin-3-ylphenyl)-5-pyridin-3-ylphenyl]dibenzofuran-4-yl]benzonitrile
CID 175610644
2-(3-bromo-5-pyridin-3-ylphenyl)-4-pyridin-4-yl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine
CID 155708589
2-(3-bromo-5-pyridin-4-ylphenyl)-4-pyridin-4-yl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine
CID 155708562
5-[3-bromo-5-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]quinoline
CID 151172267
6-[4-(3-bromo-5-pyridin-3-ylphenyl)-6-(4-pyridin-4-ylphenyl)-1,3,5-triazin-2-yl]quinoline
CID 155195938
2,6-diphenyl-4-(4-phenylphenyl)pyridine;2,6-diphenyl-4-(4-pyridin-3-ylphenyl)pyridine;5-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]isoquinoline;5-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]quinoline
CID 160905421

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-bromo-5-quinolin-5-ylphenyl)-6-(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]benzonitrile?
The IUPAC name of 4-[4-(3-bromo-5-quinolin-5-ylphenyl)-6-(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]benzonitrile (CID 155195864) is 4-[4-(3-bromo-5-quinolin-5-ylphenyl)-6-(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]benzonitrile.
What is the SMILES notation for 4-[4-(3-bromo-5-quinolin-5-ylphenyl)-6-(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]benzonitrile?
The canonical SMILES for 4-[4-(3-bromo-5-quinolin-5-ylphenyl)-6-(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]benzonitrile is N#Cc1ccc(-c2nc(-c3ccc(-c4cccnc4)cc3)nc(-c3cc(Br)cc(-c4cccc5ncccc45)c3)n2)cc1.
What is the InChIKey of 4-[4-(3-bromo-5-quinolin-5-ylphenyl)-6-(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]benzonitrile?
The InChIKey is VXYZQQCFVNDAHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H21BrN6/c37-30-19-28(31-5-1-7-33-32(31)6-3-17-40-33)18-29(20-30)36-42-34(25-10-8-23(21-38)9-11-25)41-35(43-36)26-14-12-24(13-15-26)27-4-2-16-39-22-27/h1-20,22H.
What are the key properties of 4-[4-(3-bromo-5-quinolin-5-ylphenyl)-6-(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]benzonitrile?
4-[4-(3-bromo-5-quinolin-5-ylphenyl)-6-(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]benzonitrile has a molecular weight of 617.51 g/mol, XLogP of 8.78, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-bromo-5-quinolin-5-ylphenyl)-6-(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]benzonitrile is sourced from PubChem (CID 155195864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).