4-(6-bromo-3-pyridinyl)-2,6-dipyridin-2-ylpyridine

C20H13BrN4 — CID 90918546

IUPAC4-(6-bromo-3-pyridinyl)-2,6-dipyridin-2-ylpyridine
SMILESBrc1ccc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)cn1
InChIInChI=1S/C20H13BrN4/c21-20-8-7-14(13-24-20)15-11-18(16-5-1-3-9-22-16)25-19(12-15)17-6-2-4-10-23-17/h1-13H
InChIKeyIDHUBTLWWXNSTR-UHFFFAOYSA-N
MW389.26 g/mol
LogP5.03
Rot. Bonds3

About 4-(6-bromo-3-pyridinyl)-2,6-dipyridin-2-ylpyridine

4-(6-bromo-3-pyridinyl)-2,6-dipyridin-2-ylpyridine (PubChem CID 90918546) has the molecular formula C20H13BrN4 and a molecular weight of 389.26 g/mol. Its IUPAC name is 4-(6-bromo-3-pyridinyl)-2,6-dipyridin-2-ylpyridine.

Molecular Properties

Compound Name4-(6-bromo-3-pyridinyl)-2,6-dipyridin-2-ylpyridine
PubChem CID90918546
Molecular FormulaC20H13BrN4
Molecular Weight389.26 g/mol
Exact Mass388.03
IUPAC Name4-(6-bromo-3-pyridinyl)-2,6-dipyridin-2-ylpyridine
SMILESBrc1ccc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)cn1
InChIInChI=1S/C20H13BrN4/c21-20-8-7-14(13-24-20)15-11-18(16-5-1-3-9-22-16)25-19(12-15)17-6-2-4-10-23-17/h1-13H
InChIKeyIDHUBTLWWXNSTR-UHFFFAOYSA-N
XLogP5.03
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.26
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(6-bromo-3-pyridinyl)-2,6-dipyridin-2-ylpyridine?
The IUPAC name of 4-(6-bromo-3-pyridinyl)-2,6-dipyridin-2-ylpyridine (CID 90918546) is 4-(6-bromo-3-pyridinyl)-2,6-dipyridin-2-ylpyridine.
What is the SMILES notation for 4-(6-bromo-3-pyridinyl)-2,6-dipyridin-2-ylpyridine?
The canonical SMILES for 4-(6-bromo-3-pyridinyl)-2,6-dipyridin-2-ylpyridine is Brc1ccc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)cn1.
What is the InChIKey of 4-(6-bromo-3-pyridinyl)-2,6-dipyridin-2-ylpyridine?
The InChIKey is IDHUBTLWWXNSTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13BrN4/c21-20-8-7-14(13-24-20)15-11-18(16-5-1-3-9-22-16)25-19(12-15)17-6-2-4-10-23-17/h1-13H.
What are the key properties of 4-(6-bromo-3-pyridinyl)-2,6-dipyridin-2-ylpyridine?
4-(6-bromo-3-pyridinyl)-2,6-dipyridin-2-ylpyridine has a molecular weight of 389.26 g/mol, XLogP of 5.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-bromo-3-pyridinyl)-2,6-dipyridin-2-ylpyridine is sourced from PubChem (CID 90918546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).