4-[3-bromo-5-[2-(1,2-dihydropyridin-6-yl)-6-pyridin-2-yl-4-pyridinyl]phenyl]-2,6-dipyridin-2-ylpyridine

C36H25BrN6 — CID 71178345

IUPAC4-[3-bromo-5-[2-(1,2-dihydropyridin-6-yl)-6-pyridin-2-yl-4-pyridinyl]phenyl]-2,6-dipyridin-2-ylpyridine
SMILESBrc1cc(-c2cc(C3=CC=CCN3)nc(-c3ccccn3)c2)cc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)c1
InChIInChI=1S/C36H25BrN6/c37-28-18-24(26-20-33(29-9-1-5-13-38-29)42-34(21-26)30-10-2-6-14-39-30)17-25(19-28)27-22-35(31-11-3-7-15-40-31)43-36(23-27)32-12-4-8-16-41-32/h1-15,17-23,41H,16H2
InChIKeyQMZGKDVPBNVPEG-UHFFFAOYSA-N
MW621.54 g/mol
LogP8.26
Rot. Bonds6

About 4-[3-bromo-5-[2-(1,2-dihydropyridin-6-yl)-6-pyridin-2-yl-4-pyridinyl]phenyl]-2,6-dipyridin-2-ylpyridine

4-[3-bromo-5-[2-(1,2-dihydropyridin-6-yl)-6-pyridin-2-yl-4-pyridinyl]phenyl]-2,6-dipyridin-2-ylpyridine (PubChem CID 71178345) has the molecular formula C36H25BrN6 and a molecular weight of 621.54 g/mol. Its IUPAC name is 4-[3-bromo-5-[2-(1,2-dihydropyridin-6-yl)-6-pyridin-2-yl-4-pyridinyl]phenyl]-2,6-dipyridin-2-ylpyridine.

Molecular Properties

Compound Name4-[3-bromo-5-[2-(1,2-dihydropyridin-6-yl)-6-pyridin-2-yl-4-pyridinyl]phenyl]-2,6-dipyridin-2-ylpyridine
PubChem CID71178345
Molecular FormulaC36H25BrN6
Molecular Weight621.54 g/mol
Exact Mass620.13
IUPAC Name4-[3-bromo-5-[2-(1,2-dihydropyridin-6-yl)-6-pyridin-2-yl-4-pyridinyl]phenyl]-2,6-dipyridin-2-ylpyridine
SMILESBrc1cc(-c2cc(C3=CC=CCN3)nc(-c3ccccn3)c2)cc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)c1
InChIInChI=1S/C36H25BrN6/c37-28-18-24(26-20-33(29-9-1-5-13-38-29)42-34(21-26)30-10-2-6-14-39-30)17-25(19-28)27-22-35(31-11-3-7-15-40-31)43-36(23-27)32-12-4-8-16-41-32/h1-15,17-23,41H,16H2
InChIKeyQMZGKDVPBNVPEG-UHFFFAOYSA-N
XLogP8.26
TPSA76.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.54
LogP ≤ 58.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-bromo-5-[2-(1,2-dihydropyridin-6-yl)-6-pyridin-2-yl-4-pyridinyl]phenyl]-2,6-dipyridin-2-ylpyridine?
The IUPAC name of 4-[3-bromo-5-[2-(1,2-dihydropyridin-6-yl)-6-pyridin-2-yl-4-pyridinyl]phenyl]-2,6-dipyridin-2-ylpyridine (CID 71178345) is 4-[3-bromo-5-[2-(1,2-dihydropyridin-6-yl)-6-pyridin-2-yl-4-pyridinyl]phenyl]-2,6-dipyridin-2-ylpyridine.
What is the SMILES notation for 4-[3-bromo-5-[2-(1,2-dihydropyridin-6-yl)-6-pyridin-2-yl-4-pyridinyl]phenyl]-2,6-dipyridin-2-ylpyridine?
The canonical SMILES for 4-[3-bromo-5-[2-(1,2-dihydropyridin-6-yl)-6-pyridin-2-yl-4-pyridinyl]phenyl]-2,6-dipyridin-2-ylpyridine is Brc1cc(-c2cc(C3=CC=CCN3)nc(-c3ccccn3)c2)cc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)c1.
What is the InChIKey of 4-[3-bromo-5-[2-(1,2-dihydropyridin-6-yl)-6-pyridin-2-yl-4-pyridinyl]phenyl]-2,6-dipyridin-2-ylpyridine?
The InChIKey is QMZGKDVPBNVPEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H25BrN6/c37-28-18-24(26-20-33(29-9-1-5-13-38-29)42-34(21-26)30-10-2-6-14-39-30)17-25(19-28)27-22-35(31-11-3-7-15-40-31)43-36(23-27)32-12-4-8-16-41-32/h1-15,17-23,41H,16H2.
What are the key properties of 4-[3-bromo-5-[2-(1,2-dihydropyridin-6-yl)-6-pyridin-2-yl-4-pyridinyl]phenyl]-2,6-dipyridin-2-ylpyridine?
4-[3-bromo-5-[2-(1,2-dihydropyridin-6-yl)-6-pyridin-2-yl-4-pyridinyl]phenyl]-2,6-dipyridin-2-ylpyridine has a molecular weight of 621.54 g/mol, XLogP of 8.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-bromo-5-[2-(1,2-dihydropyridin-6-yl)-6-pyridin-2-yl-4-pyridinyl]phenyl]-2,6-dipyridin-2-ylpyridine is sourced from PubChem (CID 71178345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).