4-[4-[6-(3-bromo-5-quinolin-5-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]benzonitrile

C38H23BrN4 — CID 155195879

IUPAC4-[4-[6-(3-bromo-5-quinolin-5-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(-c3cc(-c4cc(Br)cc(-c5cccc6ncccc56)c4)nc(-c4ccccc4)n3)cc2)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)29-6-2-1-3-7-29)28-17-15-27(16-18-28)26-13-11-25(24-40)12-14-26/h1-23H
InChIKeyUSJNISDTOCAUKW-UHFFFAOYSA-N
MW615.53 g/mol
LogP9.99
Rot. Bonds5

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

4-[4-[6-(3-bromo-5-quinolin-5-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]benzonitrile (PubChem CID 155195879) has the molecular formula C38H23BrN4 and a molecular weight of 615.53 g/mol. Its IUPAC name is 4-[4-[6-(3-bromo-5-quinolin-5-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[6-(3-bromo-5-quinolin-5-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]benzonitrile
PubChem CID155195879
Molecular FormulaC38H23BrN4
Molecular Weight615.53 g/mol
Exact Mass614.11
IUPAC Name4-[4-[6-(3-bromo-5-quinolin-5-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(-c3cc(-c4cc(Br)cc(-c5cccc6ncccc56)c4)nc(-c4ccccc4)n3)cc2)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)29-6-2-1-3-7-29)28-17-15-27(16-18-28)26-13-11-25(24-40)12-14-26/h1-23H
InChIKeyUSJNISDTOCAUKW-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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-(3-bromo-5-quinolin-5-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]benzonitrile?
The IUPAC name of 4-[4-[6-(3-bromo-5-quinolin-5-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]benzonitrile (CID 155195879) is 4-[4-[6-(3-bromo-5-quinolin-5-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]benzonitrile.
What is the SMILES notation for 4-[4-[6-(3-bromo-5-quinolin-5-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]benzonitrile?
The canonical SMILES for 4-[4-[6-(3-bromo-5-quinolin-5-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]benzonitrile is N#Cc1ccc(-c2ccc(-c3cc(-c4cc(Br)cc(-c5cccc6ncccc56)c4)nc(-c4ccccc4)n3)cc2)cc1.
What is the InChIKey of 4-[4-[6-(3-bromo-5-quinolin-5-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]benzonitrile?
The InChIKey is USJNISDTOCAUKW-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)29-6-2-1-3-7-29)28-17-15-27(16-18-28)26-13-11-25(24-40)12-14-26/h1-23H.
What are the key properties of 4-[4-[6-(3-bromo-5-quinolin-5-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]benzonitrile?
4-[4-[6-(3-bromo-5-quinolin-5-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]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-[6-(3-bromo-5-quinolin-5-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]benzonitrile is sourced from PubChem (CID 155195879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).