1-(4-phenylphenyl)-2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethanone bromide

C24H19BrN2O — CID 45051122

IUPAC1-(4-phenylphenyl)-2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethanone bromide
SMILESO=C(C[n+]1ccc(-c2ccncc2)cc1)c1ccc(-c2ccccc2)cc1.[Br-]
InChIInChI=1S/C24H19N2O.BrH/c27-24(23-8-6-20(7-9-23)19-4-2-1-3-5-19)18-26-16-12-22(13-17-26)21-10-14-25-15-11-21;/h1-17H,18H2;1H/q+1;/p-1
InChIKeyHPPLWKPWUZVNAH-UHFFFAOYSA-M
MW431.33 g/mol
LogP1.59
Rot. Bonds5

About 1-(4-phenylphenyl)-2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethanone bromide

1-(4-phenylphenyl)-2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethanone bromide (PubChem CID 45051122) has the molecular formula C24H19BrN2O and a molecular weight of 431.33 g/mol. Its IUPAC name is 1-(4-phenylphenyl)-2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethanone bromide.

Molecular Properties

Compound Name1-(4-phenylphenyl)-2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethanone bromide
PubChem CID45051122
Molecular FormulaC24H19BrN2O
Molecular Weight431.33 g/mol
Exact Mass430.07
IUPAC Name1-(4-phenylphenyl)-2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethanone bromide
SMILESO=C(C[n+]1ccc(-c2ccncc2)cc1)c1ccc(-c2ccccc2)cc1.[Br-]
InChIInChI=1S/C24H19N2O.BrH/c27-24(23-8-6-20(7-9-23)19-4-2-1-3-5-19)18-26-16-12-22(13-17-26)21-10-14-25-15-11-21;/h1-17H,18H2;1H/q+1;/p-1
InChIKeyHPPLWKPWUZVNAH-UHFFFAOYSA-M
XLogP1.59
TPSA33.84 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.33
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-phenylphenyl)-2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethanone bromide?
The IUPAC name of 1-(4-phenylphenyl)-2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethanone bromide (CID 45051122) is 1-(4-phenylphenyl)-2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethanone bromide.
What is the SMILES notation for 1-(4-phenylphenyl)-2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethanone bromide?
The canonical SMILES for 1-(4-phenylphenyl)-2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethanone bromide is O=C(C[n+]1ccc(-c2ccncc2)cc1)c1ccc(-c2ccccc2)cc1.[Br-].
What is the InChIKey of 1-(4-phenylphenyl)-2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethanone bromide?
The InChIKey is HPPLWKPWUZVNAH-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H19N2O.BrH/c27-24(23-8-6-20(7-9-23)19-4-2-1-3-5-19)18-26-16-12-22(13-17-26)21-10-14-25-15-11-21;/h1-17H,18H2;1H/q+1;/p-1.
What are the key properties of 1-(4-phenylphenyl)-2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethanone bromide?
1-(4-phenylphenyl)-2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethanone bromide has a molecular weight of 431.33 g/mol, XLogP of 1.59, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-phenylphenyl)-2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethanone bromide is sourced from PubChem (CID 45051122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).