6-[1-(6-bromo-2-pyridinyl)-2,2-dipyridin-3-ylethyl]pyridine-2-carbonitrile

C23H16BrN5 — CID 87590257

IUPAC6-[1-(6-bromo-2-pyridinyl)-2,2-dipyridin-3-ylethyl]pyridine-2-carbonitrile
SMILESN#Cc1cccc(C(c2cccc(Br)n2)C(c2cccnc2)c2cccnc2)n1
InChIInChI=1S/C23H16BrN5/c24-21-10-2-9-20(29-21)23(19-8-1-7-18(13-25)28-19)22(16-5-3-11-26-14-16)17-6-4-12-27-15-17/h1-12,14-15,22-23H
InChIKeyHFWYMFWMZRUGKO-UHFFFAOYSA-N
MW442.32 g/mol
LogP4.86
Rot. Bonds5

About 6-[1-(6-bromo-2-pyridinyl)-2,2-dipyridin-3-ylethyl]pyridine-2-carbonitrile

6-[1-(6-bromo-2-pyridinyl)-2,2-dipyridin-3-ylethyl]pyridine-2-carbonitrile (PubChem CID 87590257) has the molecular formula C23H16BrN5 and a molecular weight of 442.32 g/mol. Its IUPAC name is 6-[1-(6-bromo-2-pyridinyl)-2,2-dipyridin-3-ylethyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name6-[1-(6-bromo-2-pyridinyl)-2,2-dipyridin-3-ylethyl]pyridine-2-carbonitrile
PubChem CID87590257
Molecular FormulaC23H16BrN5
Molecular Weight442.32 g/mol
Exact Mass441.06
IUPAC Name6-[1-(6-bromo-2-pyridinyl)-2,2-dipyridin-3-ylethyl]pyridine-2-carbonitrile
SMILESN#Cc1cccc(C(c2cccc(Br)n2)C(c2cccnc2)c2cccnc2)n1
InChIInChI=1S/C23H16BrN5/c24-21-10-2-9-20(29-21)23(19-8-1-7-18(13-25)28-19)22(16-5-3-11-26-14-16)17-6-4-12-27-15-17/h1-12,14-15,22-23H
InChIKeyHFWYMFWMZRUGKO-UHFFFAOYSA-N
XLogP4.86
TPSA75.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.32
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 6-[1-(6-bromo-2-pyridinyl)-2,2-dipyridin-3-ylethyl]pyridine-2-carbonitrile?
The IUPAC name of 6-[1-(6-bromo-2-pyridinyl)-2,2-dipyridin-3-ylethyl]pyridine-2-carbonitrile (CID 87590257) is 6-[1-(6-bromo-2-pyridinyl)-2,2-dipyridin-3-ylethyl]pyridine-2-carbonitrile.
What is the SMILES notation for 6-[1-(6-bromo-2-pyridinyl)-2,2-dipyridin-3-ylethyl]pyridine-2-carbonitrile?
The canonical SMILES for 6-[1-(6-bromo-2-pyridinyl)-2,2-dipyridin-3-ylethyl]pyridine-2-carbonitrile is N#Cc1cccc(C(c2cccc(Br)n2)C(c2cccnc2)c2cccnc2)n1.
What is the InChIKey of 6-[1-(6-bromo-2-pyridinyl)-2,2-dipyridin-3-ylethyl]pyridine-2-carbonitrile?
The InChIKey is HFWYMFWMZRUGKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16BrN5/c24-21-10-2-9-20(29-21)23(19-8-1-7-18(13-25)28-19)22(16-5-3-11-26-14-16)17-6-4-12-27-15-17/h1-12,14-15,22-23H.
What are the key properties of 6-[1-(6-bromo-2-pyridinyl)-2,2-dipyridin-3-ylethyl]pyridine-2-carbonitrile?
6-[1-(6-bromo-2-pyridinyl)-2,2-dipyridin-3-ylethyl]pyridine-2-carbonitrile has a molecular weight of 442.32 g/mol, XLogP of 4.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(6-bromo-2-pyridinyl)-2,2-dipyridin-3-ylethyl]pyridine-2-carbonitrile is sourced from PubChem (CID 87590257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).