5-[3-bromo-5-[6-(4-pyridin-4-ylphenyl)-2-quinolin-6-ylpyrimidin-4-yl]phenyl]quinoline

C39H24BrN5 — CID 155195959

IUPAC5-[3-bromo-5-[6-(4-pyridin-4-ylphenyl)-2-quinolin-6-ylpyrimidin-4-yl]phenyl]quinoline
SMILESBrc1cc(-c2cc(-c3ccc(-c4ccncc4)cc3)nc(-c3ccc4ncccc4c3)n2)cc(-c2cccc3ncccc23)c1
InChIInChI=1S/C39H24BrN5/c40-32-22-30(33-5-1-7-36-34(33)6-3-17-43-36)21-31(23-32)38-24-37(27-10-8-25(9-11-27)26-14-18-41-19-15-26)44-39(45-38)29-12-13-35-28(20-29)4-2-16-42-35/h1-24H
InChIKeyLLFYNWSINLICIE-UHFFFAOYSA-N
MW642.56 g/mol
LogP10.07
Rot. Bonds5

About 5-[3-bromo-5-[6-(4-pyridin-4-ylphenyl)-2-quinolin-6-ylpyrimidin-4-yl]phenyl]quinoline

5-[3-bromo-5-[6-(4-pyridin-4-ylphenyl)-2-quinolin-6-ylpyrimidin-4-yl]phenyl]quinoline (PubChem CID 155195959) has the molecular formula C39H24BrN5 and a molecular weight of 642.56 g/mol. Its IUPAC name is 5-[3-bromo-5-[6-(4-pyridin-4-ylphenyl)-2-quinolin-6-ylpyrimidin-4-yl]phenyl]quinoline.

Molecular Properties

Compound Name5-[3-bromo-5-[6-(4-pyridin-4-ylphenyl)-2-quinolin-6-ylpyrimidin-4-yl]phenyl]quinoline
PubChem CID155195959
Molecular FormulaC39H24BrN5
Molecular Weight642.56 g/mol
Exact Mass641.12
IUPAC Name5-[3-bromo-5-[6-(4-pyridin-4-ylphenyl)-2-quinolin-6-ylpyrimidin-4-yl]phenyl]quinoline
SMILESBrc1cc(-c2cc(-c3ccc(-c4ccncc4)cc3)nc(-c3ccc4ncccc4c3)n2)cc(-c2cccc3ncccc23)c1
InChIInChI=1S/C39H24BrN5/c40-32-22-30(33-5-1-7-36-34(33)6-3-17-43-36)21-31(23-32)38-24-37(27-10-8-25(9-11-27)26-14-18-41-19-15-26)44-39(45-38)29-12-13-35-28(20-29)4-2-16-42-35/h1-24H
InChIKeyLLFYNWSINLICIE-UHFFFAOYSA-N
XLogP10.07
TPSA64.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.56
LogP ≤ 510.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[3-bromo-5-[6-(4-pyridin-4-ylphenyl)-2-quinolin-6-ylpyrimidin-4-yl]phenyl]quinoline?
The IUPAC name of 5-[3-bromo-5-[6-(4-pyridin-4-ylphenyl)-2-quinolin-6-ylpyrimidin-4-yl]phenyl]quinoline (CID 155195959) is 5-[3-bromo-5-[6-(4-pyridin-4-ylphenyl)-2-quinolin-6-ylpyrimidin-4-yl]phenyl]quinoline.
What is the SMILES notation for 5-[3-bromo-5-[6-(4-pyridin-4-ylphenyl)-2-quinolin-6-ylpyrimidin-4-yl]phenyl]quinoline?
The canonical SMILES for 5-[3-bromo-5-[6-(4-pyridin-4-ylphenyl)-2-quinolin-6-ylpyrimidin-4-yl]phenyl]quinoline is Brc1cc(-c2cc(-c3ccc(-c4ccncc4)cc3)nc(-c3ccc4ncccc4c3)n2)cc(-c2cccc3ncccc23)c1.
What is the InChIKey of 5-[3-bromo-5-[6-(4-pyridin-4-ylphenyl)-2-quinolin-6-ylpyrimidin-4-yl]phenyl]quinoline?
The InChIKey is LLFYNWSINLICIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H24BrN5/c40-32-22-30(33-5-1-7-36-34(33)6-3-17-43-36)21-31(23-32)38-24-37(27-10-8-25(9-11-27)26-14-18-41-19-15-26)44-39(45-38)29-12-13-35-28(20-29)4-2-16-42-35/h1-24H.
What are the key properties of 5-[3-bromo-5-[6-(4-pyridin-4-ylphenyl)-2-quinolin-6-ylpyrimidin-4-yl]phenyl]quinoline?
5-[3-bromo-5-[6-(4-pyridin-4-ylphenyl)-2-quinolin-6-ylpyrimidin-4-yl]phenyl]quinoline has a molecular weight of 642.56 g/mol, XLogP of 10.07, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-bromo-5-[6-(4-pyridin-4-ylphenyl)-2-quinolin-6-ylpyrimidin-4-yl]phenyl]quinoline is sourced from PubChem (CID 155195959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).