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

C39H22BrN5 — CID 155195865

IUPAC4-[4-[6-(3-bromo-5-quinolin-5-ylphenyl)-2-(4-cyanophenyl)pyrimidin-4-yl]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(-c3cc(-c4cc(Br)cc(-c5cccc6ncccc56)c4)nc(-c4ccc(C#N)cc4)n3)cc2)cc1
InChIInChI=1S/C39H22BrN5/c40-33-20-31(34-3-1-5-36-35(34)4-2-18-43-36)19-32(21-33)38-22-37(44-39(45-38)30-12-8-26(24-42)9-13-30)29-16-14-28(15-17-29)27-10-6-25(23-41)7-11-27/h1-22H
InChIKeyWJWMLJDCHHSBAL-UHFFFAOYSA-N
MW640.54 g/mol
LogP9.87
Rot. Bonds5

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

4-[4-[6-(3-bromo-5-quinolin-5-ylphenyl)-2-(4-cyanophenyl)pyrimidin-4-yl]phenyl]benzonitrile (PubChem CID 155195865) has the molecular formula C39H22BrN5 and a molecular weight of 640.54 g/mol. Its IUPAC name is 4-[4-[6-(3-bromo-5-quinolin-5-ylphenyl)-2-(4-cyanophenyl)pyrimidin-4-yl]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[6-(3-bromo-5-quinolin-5-ylphenyl)-2-(4-cyanophenyl)pyrimidin-4-yl]phenyl]benzonitrile
PubChem CID155195865
Molecular FormulaC39H22BrN5
Molecular Weight640.54 g/mol
Exact Mass639.11
IUPAC Name4-[4-[6-(3-bromo-5-quinolin-5-ylphenyl)-2-(4-cyanophenyl)pyrimidin-4-yl]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(-c3cc(-c4cc(Br)cc(-c5cccc6ncccc56)c4)nc(-c4ccc(C#N)cc4)n3)cc2)cc1
InChIInChI=1S/C39H22BrN5/c40-33-20-31(34-3-1-5-36-35(34)4-2-18-43-36)19-32(21-33)38-22-37(44-39(45-38)30-12-8-26(24-42)9-13-30)29-16-14-28(15-17-29)27-10-6-25(23-41)7-11-27/h1-22H
InChIKeyWJWMLJDCHHSBAL-UHFFFAOYSA-N
XLogP9.87
TPSA86.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.54
LogP ≤ 59.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-(3-bromo-5-quinolin-5-ylphenyl)-2-(4-cyanophenyl)pyrimidin-4-yl]phenyl]benzonitrile?
The IUPAC name of 4-[4-[6-(3-bromo-5-quinolin-5-ylphenyl)-2-(4-cyanophenyl)pyrimidin-4-yl]phenyl]benzonitrile (CID 155195865) is 4-[4-[6-(3-bromo-5-quinolin-5-ylphenyl)-2-(4-cyanophenyl)pyrimidin-4-yl]phenyl]benzonitrile.
What is the SMILES notation for 4-[4-[6-(3-bromo-5-quinolin-5-ylphenyl)-2-(4-cyanophenyl)pyrimidin-4-yl]phenyl]benzonitrile?
The canonical SMILES for 4-[4-[6-(3-bromo-5-quinolin-5-ylphenyl)-2-(4-cyanophenyl)pyrimidin-4-yl]phenyl]benzonitrile is N#Cc1ccc(-c2ccc(-c3cc(-c4cc(Br)cc(-c5cccc6ncccc56)c4)nc(-c4ccc(C#N)cc4)n3)cc2)cc1.
What is the InChIKey of 4-[4-[6-(3-bromo-5-quinolin-5-ylphenyl)-2-(4-cyanophenyl)pyrimidin-4-yl]phenyl]benzonitrile?
The InChIKey is WJWMLJDCHHSBAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H22BrN5/c40-33-20-31(34-3-1-5-36-35(34)4-2-18-43-36)19-32(21-33)38-22-37(44-39(45-38)30-12-8-26(24-42)9-13-30)29-16-14-28(15-17-29)27-10-6-25(23-41)7-11-27/h1-22H.
What are the key properties of 4-[4-[6-(3-bromo-5-quinolin-5-ylphenyl)-2-(4-cyanophenyl)pyrimidin-4-yl]phenyl]benzonitrile?
4-[4-[6-(3-bromo-5-quinolin-5-ylphenyl)-2-(4-cyanophenyl)pyrimidin-4-yl]phenyl]benzonitrile has a molecular weight of 640.54 g/mol, XLogP of 9.87, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[6-(3-bromo-5-quinolin-5-ylphenyl)-2-(4-cyanophenyl)pyrimidin-4-yl]phenyl]benzonitrile is sourced from PubChem (CID 155195865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).