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

C26H19N2O+ — CID 45051067

IUPAC2-(1,10-phenanthrolin-1-ium-1-yl)-1-(4-phenylphenyl)ethanone
SMILESO=C(C[n+]1cccc2ccc3cccnc3c21)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C26H19N2O/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/q+1
InChIKeyHEKXTYOJUZRRPO-UHFFFAOYSA-N
MW375.45 g/mol
LogP5.23
Rot. Bonds4

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

2-(1,10-phenanthrolin-1-ium-1-yl)-1-(4-phenylphenyl)ethanone (PubChem CID 45051067) has the molecular formula C26H19N2O+ and a molecular weight of 375.45 g/mol. Its IUPAC name is 2-(1,10-phenanthrolin-1-ium-1-yl)-1-(4-phenylphenyl)ethanone.

Molecular Properties

Compound Name2-(1,10-phenanthrolin-1-ium-1-yl)-1-(4-phenylphenyl)ethanone
PubChem CID45051067
Molecular FormulaC26H19N2O+
Molecular Weight375.45 g/mol
Exact Mass375.15
IUPAC Name2-(1,10-phenanthrolin-1-ium-1-yl)-1-(4-phenylphenyl)ethanone
SMILESO=C(C[n+]1cccc2ccc3cccnc3c21)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C26H19N2O/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/q+1
InChIKeyHEKXTYOJUZRRPO-UHFFFAOYSA-N
XLogP5.23
TPSA33.84 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.45
LogP ≤ 55.23
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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Related Compounds

1-(4-fluorophenyl)-2-(1,10-phenanthrolin-1-ium-1-yl)ethanone;hydrobromide
CID 126958306
1-(4-phenylphenyl)-2-quinolin-8-ylsulfanylethanone
CID 2222844
tris(1,3-diphenylpropane-1,3-dione);1,10-phenanthroline;terbium
CID 161336621
2-(8-fluoroquinolin-1-ium-1-yl)-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139742194
1-phenyl-2-quinolin-8-ylethanone
CID 171934139
1-phenyl-2-(2-pyridin-2-ylpyridin-1-ium-1-yl)ethanone
CID 3566385
2-[2-(4-hydroxyphenyl)pyridin-1-ium-1-yl]-1-phenylethanone
CID 139731334
1-phenacylquinolin-1-ium-6-carboxylic acid
CID 139741398
1-naphthalen-2-yl-2-(2-pyridin-2-ylpyridin-1-ium-1-yl)ethanone bromide
CID 51057758
1-phenyl-2-(1-phenylisoquinolin-2-ium-2-yl)ethanone
CID 139740129
carbanide;(Z)-4-hydroxypent-3-en-2-one;1-methyl-1,10-phenanthrolin-1-ium;propane;terbium
CID 145493794
2-(4-aminopyridin-1-ium-1-yl)-1-(4-phenylphenyl)ethanone bromide
CID 46786462

Frequently Asked Questions

What is the IUPAC name of 2-(1,10-phenanthrolin-1-ium-1-yl)-1-(4-phenylphenyl)ethanone?
The IUPAC name of 2-(1,10-phenanthrolin-1-ium-1-yl)-1-(4-phenylphenyl)ethanone (CID 45051067) is 2-(1,10-phenanthrolin-1-ium-1-yl)-1-(4-phenylphenyl)ethanone.
What is the SMILES notation for 2-(1,10-phenanthrolin-1-ium-1-yl)-1-(4-phenylphenyl)ethanone?
The canonical SMILES for 2-(1,10-phenanthrolin-1-ium-1-yl)-1-(4-phenylphenyl)ethanone is O=C(C[n+]1cccc2ccc3cccnc3c21)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 2-(1,10-phenanthrolin-1-ium-1-yl)-1-(4-phenylphenyl)ethanone?
The InChIKey is HEKXTYOJUZRRPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N2O/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/q+1.
What are the key properties of 2-(1,10-phenanthrolin-1-ium-1-yl)-1-(4-phenylphenyl)ethanone?
2-(1,10-phenanthrolin-1-ium-1-yl)-1-(4-phenylphenyl)ethanone has a molecular weight of 375.45 g/mol, XLogP of 5.23, 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 is sourced from PubChem (CID 45051067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).