2-(1,10-phenanthrolin-1-ium-1-yl)-1-(4-phenylphenyl)ethanone bromide

C26H19BrN2O — CID 45051066

IUPAC2-(1,10-phenanthrolin-1-ium-1-yl)-1-(4-phenylphenyl)ethanone bromide
SMILESO=C(C[n+]1cccc2ccc3cccnc3c21)c1ccc(-c2ccccc2)cc1.[Br-]
InChIInChI=1S/C26H19N2O.BrH/c29-24(21-12-10-20(11-13-21)19-6-2-1-3-7-19)18-28-17-5-9-23-15-14-22-8-4-16-27-25(22)26(23)28;/h1-17H,18H2;1H/q+1;/p-1
InChIKeyGKJIMMOKFPFSLT-UHFFFAOYSA-M
MW455.36 g/mol
LogP2.23
Rot. Bonds4

About 2-(1,10-phenanthrolin-1-ium-1-yl)-1-(4-phenylphenyl)ethanone bromide

2-(1,10-phenanthrolin-1-ium-1-yl)-1-(4-phenylphenyl)ethanone bromide (PubChem CID 45051066) has the molecular formula C26H19BrN2O and a molecular weight of 455.36 g/mol. Its IUPAC name is 2-(1,10-phenanthrolin-1-ium-1-yl)-1-(4-phenylphenyl)ethanone bromide.

Molecular Properties

Compound Name2-(1,10-phenanthrolin-1-ium-1-yl)-1-(4-phenylphenyl)ethanone bromide
PubChem CID45051066
Molecular FormulaC26H19BrN2O
Molecular Weight455.36 g/mol
Exact Mass454.07
IUPAC Name2-(1,10-phenanthrolin-1-ium-1-yl)-1-(4-phenylphenyl)ethanone bromide
SMILESO=C(C[n+]1cccc2ccc3cccnc3c21)c1ccc(-c2ccccc2)cc1.[Br-]
InChIInChI=1S/C26H19N2O.BrH/c29-24(21-12-10-20(11-13-21)19-6-2-1-3-7-19)18-28-17-5-9-23-15-14-22-8-4-16-27-25(22)26(23)28;/h1-17H,18H2;1H/q+1;/p-1
InChIKeyGKJIMMOKFPFSLT-UHFFFAOYSA-M
XLogP2.23
TPSA33.84 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.36
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,10-phenanthrolin-1-ium-1-yl)-1-(4-phenylphenyl)ethanone bromide?
The IUPAC name of 2-(1,10-phenanthrolin-1-ium-1-yl)-1-(4-phenylphenyl)ethanone bromide (CID 45051066) is 2-(1,10-phenanthrolin-1-ium-1-yl)-1-(4-phenylphenyl)ethanone bromide.
What is the SMILES notation for 2-(1,10-phenanthrolin-1-ium-1-yl)-1-(4-phenylphenyl)ethanone bromide?
The canonical SMILES for 2-(1,10-phenanthrolin-1-ium-1-yl)-1-(4-phenylphenyl)ethanone bromide is O=C(C[n+]1cccc2ccc3cccnc3c21)c1ccc(-c2ccccc2)cc1.[Br-].
What is the InChIKey of 2-(1,10-phenanthrolin-1-ium-1-yl)-1-(4-phenylphenyl)ethanone bromide?
The InChIKey is GKJIMMOKFPFSLT-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H19N2O.BrH/c29-24(21-12-10-20(11-13-21)19-6-2-1-3-7-19)18-28-17-5-9-23-15-14-22-8-4-16-27-25(22)26(23)28;/h1-17H,18H2;1H/q+1;/p-1.
What are the key properties of 2-(1,10-phenanthrolin-1-ium-1-yl)-1-(4-phenylphenyl)ethanone bromide?
2-(1,10-phenanthrolin-1-ium-1-yl)-1-(4-phenylphenyl)ethanone bromide has a molecular weight of 455.36 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,10-phenanthrolin-1-ium-1-yl)-1-(4-phenylphenyl)ethanone bromide is sourced from PubChem (CID 45051066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).