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

C37H22BrN5 — CID 155708623

IUPAC4-[4-[6-(3-bromo-5-quinolin-5-ylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(-c3cc(-c4cc(Br)cc(-c5cccc6ncccc56)c4)nc(-c4ccncc4)n3)cc2)cc1
InChIInChI=1S/C37H22BrN5/c38-31-20-29(32-3-1-5-34-33(32)4-2-16-41-34)19-30(21-31)36-22-35(42-37(43-36)28-14-17-40-18-15-28)27-12-10-26(11-13-27)25-8-6-24(23-39)7-9-25/h1-22H
InChIKeyKLSONQSVFDAEDZ-UHFFFAOYSA-N
MW616.52 g/mol
LogP9.39
Rot. Bonds5

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

4-[4-[6-(3-bromo-5-quinolin-5-ylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]phenyl]benzonitrile (PubChem CID 155708623) has the molecular formula C37H22BrN5 and a molecular weight of 616.52 g/mol. Its IUPAC name is 4-[4-[6-(3-bromo-5-quinolin-5-ylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[6-(3-bromo-5-quinolin-5-ylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]phenyl]benzonitrile
PubChem CID155708623
Molecular FormulaC37H22BrN5
Molecular Weight616.52 g/mol
Exact Mass615.11
IUPAC Name4-[4-[6-(3-bromo-5-quinolin-5-ylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(-c3cc(-c4cc(Br)cc(-c5cccc6ncccc56)c4)nc(-c4ccncc4)n3)cc2)cc1
InChIInChI=1S/C37H22BrN5/c38-31-20-29(32-3-1-5-34-33(32)4-2-16-41-34)19-30(21-31)36-22-35(42-37(43-36)28-14-17-40-18-15-28)27-12-10-26(11-13-27)25-8-6-24(23-39)7-9-25/h1-22H
InChIKeyKLSONQSVFDAEDZ-UHFFFAOYSA-N
XLogP9.39
TPSA75.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.52
LogP ≤ 59.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[3-bromo-5-[2-(4-pyridin-3-ylphenyl)-6-(4-pyridin-4-ylphenyl)pyrimidin-4-yl]phenyl]quinoline
CID 155195979
4-[4-(3-bromo-5-quinolin-5-ylphenyl)-6-(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]benzonitrile
CID 155195864
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-(6-dibenzothiophen-3-yl-2-phenylpyrimidin-4-yl)phenyl]quinoline
CID 151431859
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-[4-(3,5-dipyridin-4-ylphenyl)-6-(4-quinolin-4-ylphenyl)-2-pyridinyl]phenyl]quinoline
CID 118603197
6-[4-(3-bromo-5-pyridin-4-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidin-2-yl]quinoline
CID 155196021
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
4-[4-[4,6-bis[3-(1,10-phenanthrolin-5-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 137484596
5-[3-(6-dibenzofuran-4-yl-2-phenylpyrimidin-4-yl)-5-phenylphenyl]quinoline
CID 154949961
5-[3-bromo-5-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]quinoline
CID 151172267

Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-(3-bromo-5-quinolin-5-ylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]phenyl]benzonitrile?
The IUPAC name of 4-[4-[6-(3-bromo-5-quinolin-5-ylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]phenyl]benzonitrile (CID 155708623) is 4-[4-[6-(3-bromo-5-quinolin-5-ylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]phenyl]benzonitrile.
What is the SMILES notation for 4-[4-[6-(3-bromo-5-quinolin-5-ylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]phenyl]benzonitrile?
The canonical SMILES for 4-[4-[6-(3-bromo-5-quinolin-5-ylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]phenyl]benzonitrile is N#Cc1ccc(-c2ccc(-c3cc(-c4cc(Br)cc(-c5cccc6ncccc56)c4)nc(-c4ccncc4)n3)cc2)cc1.
What is the InChIKey of 4-[4-[6-(3-bromo-5-quinolin-5-ylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]phenyl]benzonitrile?
The InChIKey is KLSONQSVFDAEDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H22BrN5/c38-31-20-29(32-3-1-5-34-33(32)4-2-16-41-34)19-30(21-31)36-22-35(42-37(43-36)28-14-17-40-18-15-28)27-12-10-26(11-13-27)25-8-6-24(23-39)7-9-25/h1-22H.
What are the key properties of 4-[4-[6-(3-bromo-5-quinolin-5-ylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]phenyl]benzonitrile?
4-[4-[6-(3-bromo-5-quinolin-5-ylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]phenyl]benzonitrile has a molecular weight of 616.52 g/mol, XLogP of 9.39, 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-pyridin-4-ylpyrimidin-4-yl]phenyl]benzonitrile is sourced from PubChem (CID 155708623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).