4-[4-(3-bromo-5-quinolin-5-ylphenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]benzonitrile

C38H23BrN4 — CID 155195860

IUPAC4-[4-(3-bromo-5-quinolin-5-ylphenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]benzonitrile
SMILESN#Cc1ccc(-c2nc(-c3ccc(-c4ccccc4)cc3)cc(-c3cc(Br)cc(-c4cccc5ncccc45)c3)n2)cc1
InChIInChI=1S/C38H23BrN4/c39-32-21-30(33-8-4-10-35-34(33)9-5-19-41-35)20-31(22-32)37-23-36(42-38(43-37)29-13-11-25(24-40)12-14-29)28-17-15-27(16-18-28)26-6-2-1-3-7-26/h1-23H
InChIKeyAFLNCWPBZIJOMP-UHFFFAOYSA-N
MW615.53 g/mol
LogP9.99
Rot. Bonds5

About 4-[4-(3-bromo-5-quinolin-5-ylphenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]benzonitrile

4-[4-(3-bromo-5-quinolin-5-ylphenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]benzonitrile (PubChem CID 155195860) has the molecular formula C38H23BrN4 and a molecular weight of 615.53 g/mol. Its IUPAC name is 4-[4-(3-bromo-5-quinolin-5-ylphenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-(3-bromo-5-quinolin-5-ylphenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]benzonitrile
PubChem CID155195860
Molecular FormulaC38H23BrN4
Molecular Weight615.53 g/mol
Exact Mass614.11
IUPAC Name4-[4-(3-bromo-5-quinolin-5-ylphenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]benzonitrile
SMILESN#Cc1ccc(-c2nc(-c3ccc(-c4ccccc4)cc3)cc(-c3cc(Br)cc(-c4cccc5ncccc45)c3)n2)cc1
InChIInChI=1S/C38H23BrN4/c39-32-21-30(33-8-4-10-35-34(33)9-5-19-41-35)20-31(22-32)37-23-36(42-38(43-37)29-13-11-25(24-40)12-14-29)28-17-15-27(16-18-28)26-6-2-1-3-7-26/h1-23H
InChIKeyAFLNCWPBZIJOMP-UHFFFAOYSA-N
XLogP9.99
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.53
LogP ≤ 59.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[4-(3-bromo-5-quinolin-5-ylphenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-bromo-5-quinolin-5-ylphenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]benzonitrile?
The IUPAC name of 4-[4-(3-bromo-5-quinolin-5-ylphenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]benzonitrile (CID 155195860) is 4-[4-(3-bromo-5-quinolin-5-ylphenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]benzonitrile.
What is the SMILES notation for 4-[4-(3-bromo-5-quinolin-5-ylphenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]benzonitrile?
The canonical SMILES for 4-[4-(3-bromo-5-quinolin-5-ylphenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]benzonitrile is N#Cc1ccc(-c2nc(-c3ccc(-c4ccccc4)cc3)cc(-c3cc(Br)cc(-c4cccc5ncccc45)c3)n2)cc1.
What is the InChIKey of 4-[4-(3-bromo-5-quinolin-5-ylphenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]benzonitrile?
The InChIKey is AFLNCWPBZIJOMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H23BrN4/c39-32-21-30(33-8-4-10-35-34(33)9-5-19-41-35)20-31(22-32)37-23-36(42-38(43-37)29-13-11-25(24-40)12-14-29)28-17-15-27(16-18-28)26-6-2-1-3-7-26/h1-23H.
What are the key properties of 4-[4-(3-bromo-5-quinolin-5-ylphenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]benzonitrile?
4-[4-(3-bromo-5-quinolin-5-ylphenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]benzonitrile has a molecular weight of 615.53 g/mol, XLogP of 9.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-bromo-5-quinolin-5-ylphenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]benzonitrile is sourced from PubChem (CID 155195860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).