4-[4-[1-(4-bromophenyl)triazol-4-yl]phenyl]-2,6-dipyridin-2-ylpyridine

C29H19BrN6 — CID 102507810

IUPAC4-[4-[1-(4-bromophenyl)triazol-4-yl]phenyl]-2,6-dipyridin-2-ylpyridine
SMILESBrc1ccc(-n2cc(-c3ccc(-c4cc(-c5ccccn5)nc(-c5ccccn5)c4)cc3)nn2)cc1
InChIInChI=1S/C29H19BrN6/c30-23-11-13-24(14-12-23)36-19-29(34-35-36)21-9-7-20(8-10-21)22-17-27(25-5-1-3-15-31-25)33-28(18-22)26-6-2-4-16-32-26/h1-19H
InChIKeySJSUHSMCEURTFU-UHFFFAOYSA-N
MW531.42 g/mol
LogP6.88
Rot. Bonds5

About 4-[4-[1-(4-bromophenyl)triazol-4-yl]phenyl]-2,6-dipyridin-2-ylpyridine

4-[4-[1-(4-bromophenyl)triazol-4-yl]phenyl]-2,6-dipyridin-2-ylpyridine (PubChem CID 102507810) has the molecular formula C29H19BrN6 and a molecular weight of 531.42 g/mol. Its IUPAC name is 4-[4-[1-(4-bromophenyl)triazol-4-yl]phenyl]-2,6-dipyridin-2-ylpyridine.

Molecular Properties

Compound Name4-[4-[1-(4-bromophenyl)triazol-4-yl]phenyl]-2,6-dipyridin-2-ylpyridine
PubChem CID102507810
Molecular FormulaC29H19BrN6
Molecular Weight531.42 g/mol
Exact Mass530.09
IUPAC Name4-[4-[1-(4-bromophenyl)triazol-4-yl]phenyl]-2,6-dipyridin-2-ylpyridine
SMILESBrc1ccc(-n2cc(-c3ccc(-c4cc(-c5ccccn5)nc(-c5ccccn5)c4)cc3)nn2)cc1
InChIInChI=1S/C29H19BrN6/c30-23-11-13-24(14-12-23)36-19-29(34-35-36)21-9-7-20(8-10-21)22-17-27(25-5-1-3-15-31-25)33-28(18-22)26-6-2-4-16-32-26/h1-19H
InChIKeySJSUHSMCEURTFU-UHFFFAOYSA-N
XLogP6.88
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.42
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-(4-bromophenyl)triazol-4-yl]phenyl]-2,6-dipyridin-2-ylpyridine?
The IUPAC name of 4-[4-[1-(4-bromophenyl)triazol-4-yl]phenyl]-2,6-dipyridin-2-ylpyridine (CID 102507810) is 4-[4-[1-(4-bromophenyl)triazol-4-yl]phenyl]-2,6-dipyridin-2-ylpyridine.
What is the SMILES notation for 4-[4-[1-(4-bromophenyl)triazol-4-yl]phenyl]-2,6-dipyridin-2-ylpyridine?
The canonical SMILES for 4-[4-[1-(4-bromophenyl)triazol-4-yl]phenyl]-2,6-dipyridin-2-ylpyridine is Brc1ccc(-n2cc(-c3ccc(-c4cc(-c5ccccn5)nc(-c5ccccn5)c4)cc3)nn2)cc1.
What is the InChIKey of 4-[4-[1-(4-bromophenyl)triazol-4-yl]phenyl]-2,6-dipyridin-2-ylpyridine?
The InChIKey is SJSUHSMCEURTFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19BrN6/c30-23-11-13-24(14-12-23)36-19-29(34-35-36)21-9-7-20(8-10-21)22-17-27(25-5-1-3-15-31-25)33-28(18-22)26-6-2-4-16-32-26/h1-19H.
What are the key properties of 4-[4-[1-(4-bromophenyl)triazol-4-yl]phenyl]-2,6-dipyridin-2-ylpyridine?
4-[4-[1-(4-bromophenyl)triazol-4-yl]phenyl]-2,6-dipyridin-2-ylpyridine has a molecular weight of 531.42 g/mol, XLogP of 6.88, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-(4-bromophenyl)triazol-4-yl]phenyl]-2,6-dipyridin-2-ylpyridine is sourced from PubChem (CID 102507810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).