2-[4-(anthracene-9-carbonyl)pyridin-1-ium-1-yl]-1-phenylethanone

C28H20NO2+ — CID 139731824

IUPAC2-[4-(anthracene-9-carbonyl)pyridin-1-ium-1-yl]-1-phenylethanone
SMILESO=C(C[n+]1ccc(C(=O)c2c3ccccc3cc3ccccc23)cc1)c1ccccc1
InChIInChI=1S/C28H20NO2/c30-26(20-8-2-1-3-9-20)19-29-16-14-21(15-17-29)28(31)27-24-12-6-4-10-22(24)18-23-11-5-7-13-25(23)27/h1-18H,19H2/q+1
InChIKeyKKWLYEBCAJJLPC-UHFFFAOYSA-N
MW402.47 g/mol
LogP5.39
Rot. Bonds5

About 2-[4-(anthracene-9-carbonyl)pyridin-1-ium-1-yl]-1-phenylethanone

2-[4-(anthracene-9-carbonyl)pyridin-1-ium-1-yl]-1-phenylethanone (PubChem CID 139731824) has the molecular formula C28H20NO2+ and a molecular weight of 402.47 g/mol. Its IUPAC name is 2-[4-(anthracene-9-carbonyl)pyridin-1-ium-1-yl]-1-phenylethanone.

Molecular Properties

Compound Name2-[4-(anthracene-9-carbonyl)pyridin-1-ium-1-yl]-1-phenylethanone
PubChem CID139731824
Molecular FormulaC28H20NO2+
Molecular Weight402.47 g/mol
Exact Mass402.15
IUPAC Name2-[4-(anthracene-9-carbonyl)pyridin-1-ium-1-yl]-1-phenylethanone
SMILESO=C(C[n+]1ccc(C(=O)c2c3ccccc3cc3ccccc23)cc1)c1ccccc1
InChIInChI=1S/C28H20NO2/c30-26(20-8-2-1-3-9-20)19-29-16-14-21(15-17-29)28(31)27-24-12-6-4-10-22(24)18-23-11-5-7-13-25(23)27/h1-18H,19H2/q+1
InChIKeyKKWLYEBCAJJLPC-UHFFFAOYSA-N
XLogP5.39
TPSA38.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.47
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[1-(anthracene-9-carbonyl)isoquinolin-2-ium-2-yl]-1-phenylethanone
CID 139738965
2-[2-(anthracene-9-carbonyl)pyrazin-1-ium-1-yl]-1-phenylethanone
CID 139737489
2-amino-1-(1-phenacylpyridin-1-ium-4-yl)ethanone
CID 170860195
2-(4-benzoylpyridin-1-ium-1-yl)-1-(4-methoxyphenyl)ethanone;hydrobromide
CID 126958708
azane;1-phenyl-2-pyridin-1-ium-1-ylethanone
CID 175247210
tris(1-phenyl-2-pyridin-1-ium-1-ylethanone);tribromide
CID 174706488
2-(4-benzoylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone
CID 3667986
2-[2-(anthracene-9-carbonyl)pyridin-1-ium-1-yl]-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139732345
2,2-dimethyl-1-(1-phenacylpyridin-1-ium-4-yl)propan-1-one
CID 139732290
2-(3-anthracen-9-yloxypyrazin-1-ium-1-yl)-1-phenylethanone
CID 139735646
2-(4-benzoylpyridin-1-ium-1-yl)-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139732529
phenacyl anthracene-9-carboxylate
CID 3297262

Frequently Asked Questions

What is the IUPAC name of 2-[4-(anthracene-9-carbonyl)pyridin-1-ium-1-yl]-1-phenylethanone?
The IUPAC name of 2-[4-(anthracene-9-carbonyl)pyridin-1-ium-1-yl]-1-phenylethanone (CID 139731824) is 2-[4-(anthracene-9-carbonyl)pyridin-1-ium-1-yl]-1-phenylethanone.
What is the SMILES notation for 2-[4-(anthracene-9-carbonyl)pyridin-1-ium-1-yl]-1-phenylethanone?
The canonical SMILES for 2-[4-(anthracene-9-carbonyl)pyridin-1-ium-1-yl]-1-phenylethanone is O=C(C[n+]1ccc(C(=O)c2c3ccccc3cc3ccccc23)cc1)c1ccccc1.
What is the InChIKey of 2-[4-(anthracene-9-carbonyl)pyridin-1-ium-1-yl]-1-phenylethanone?
The InChIKey is KKWLYEBCAJJLPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20NO2/c30-26(20-8-2-1-3-9-20)19-29-16-14-21(15-17-29)28(31)27-24-12-6-4-10-22(24)18-23-11-5-7-13-25(23)27/h1-18H,19H2/q+1.
What are the key properties of 2-[4-(anthracene-9-carbonyl)pyridin-1-ium-1-yl]-1-phenylethanone?
2-[4-(anthracene-9-carbonyl)pyridin-1-ium-1-yl]-1-phenylethanone has a molecular weight of 402.47 g/mol, XLogP of 5.39, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(anthracene-9-carbonyl)pyridin-1-ium-1-yl]-1-phenylethanone is sourced from PubChem (CID 139731824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).