1-[5-[10-(4-pyrimidin-2-ylphenyl)anthracen-9-yl]-3-pyridinyl]ethanone

C31H21N3O — CID 163475449

IUPAC1-[5-[10-(4-pyrimidin-2-ylphenyl)anthracen-9-yl]-3-pyridinyl]ethanone
SMILESCC(=O)c1cncc(-c2c3ccccc3c(-c3ccc(-c4ncccn4)cc3)c3ccccc23)c1
InChIInChI=1S/C31H21N3O/c1-20(35)23-17-24(19-32-18-23)30-27-9-4-2-7-25(27)29(26-8-3-5-10-28(26)30)21-11-13-22(14-12-21)31-33-15-6-16-34-31/h2-19H,1H3
InChIKeyBZZKWHUGPMFLTD-UHFFFAOYSA-N
MW451.53 g/mol
LogP7.38
Rot. Bonds4

About 1-[5-[10-(4-pyrimidin-2-ylphenyl)anthracen-9-yl]-3-pyridinyl]ethanone

1-[5-[10-(4-pyrimidin-2-ylphenyl)anthracen-9-yl]-3-pyridinyl]ethanone (PubChem CID 163475449) has the molecular formula C31H21N3O and a molecular weight of 451.53 g/mol. Its IUPAC name is 1-[5-[10-(4-pyrimidin-2-ylphenyl)anthracen-9-yl]-3-pyridinyl]ethanone.

Molecular Properties

Compound Name1-[5-[10-(4-pyrimidin-2-ylphenyl)anthracen-9-yl]-3-pyridinyl]ethanone
PubChem CID163475449
Molecular FormulaC31H21N3O
Molecular Weight451.53 g/mol
Exact Mass451.17
IUPAC Name1-[5-[10-(4-pyrimidin-2-ylphenyl)anthracen-9-yl]-3-pyridinyl]ethanone
SMILESCC(=O)c1cncc(-c2c3ccccc3c(-c3ccc(-c4ncccn4)cc3)c3ccccc23)c1
InChIInChI=1S/C31H21N3O/c1-20(35)23-17-24(19-32-18-23)30-27-9-4-2-7-25(27)29(26-8-3-5-10-28(26)30)21-11-13-22(14-12-21)31-33-15-6-16-34-31/h2-19H,1H3
InChIKeyBZZKWHUGPMFLTD-UHFFFAOYSA-N
XLogP7.38
TPSA55.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.53
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(5-pyridin-3-yl-3-pyridinyl)ethanone
CID 20802831
2-[4-(3,10-diphenylanthracen-9-yl)phenyl]pyrimidine
CID 90361660
1-[5-(2,3-dichlorophenyl)-3-pyridinyl]ethanone
CID 82540749
1-(3-acridin-9-ylphenyl)ethanone
CID 18966030
1-[5-(2H-triazol-4-yl)-3-pyridinyl]ethanone
CID 171794490
3-phenyl-5-[10-(5-phenyl-3-pyridinyl)anthracen-9-yl]pyridine
CID 88908908
2-[3-(10-bromoanthracen-9-yl)-5-phenylphenyl]pyrimidine
CID 174496201
2-[2,6-diphenyl-10-(4-triphenylen-2-ylphenyl)anthracen-9-yl]pyrimidine
CID 88868953
3,4-bis(4-acetylphenyl)-1-pyridin-2-ylquinolin-2-one
CID 166443047
3-[10-[4-[4-(10-quinolin-3-ylanthracen-9-yl)phenyl]phenyl]anthracen-9-yl]quinoline
CID 59861500
1-azulen-2-ylethanone
CID 15255141
1-[4-(2-phenyl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]ethanone
CID 164780913

Frequently Asked Questions

What is the IUPAC name of 1-[5-[10-(4-pyrimidin-2-ylphenyl)anthracen-9-yl]-3-pyridinyl]ethanone?
The IUPAC name of 1-[5-[10-(4-pyrimidin-2-ylphenyl)anthracen-9-yl]-3-pyridinyl]ethanone (CID 163475449) is 1-[5-[10-(4-pyrimidin-2-ylphenyl)anthracen-9-yl]-3-pyridinyl]ethanone.
What is the SMILES notation for 1-[5-[10-(4-pyrimidin-2-ylphenyl)anthracen-9-yl]-3-pyridinyl]ethanone?
The canonical SMILES for 1-[5-[10-(4-pyrimidin-2-ylphenyl)anthracen-9-yl]-3-pyridinyl]ethanone is CC(=O)c1cncc(-c2c3ccccc3c(-c3ccc(-c4ncccn4)cc3)c3ccccc23)c1.
What is the InChIKey of 1-[5-[10-(4-pyrimidin-2-ylphenyl)anthracen-9-yl]-3-pyridinyl]ethanone?
The InChIKey is BZZKWHUGPMFLTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21N3O/c1-20(35)23-17-24(19-32-18-23)30-27-9-4-2-7-25(27)29(26-8-3-5-10-28(26)30)21-11-13-22(14-12-21)31-33-15-6-16-34-31/h2-19H,1H3.
What are the key properties of 1-[5-[10-(4-pyrimidin-2-ylphenyl)anthracen-9-yl]-3-pyridinyl]ethanone?
1-[5-[10-(4-pyrimidin-2-ylphenyl)anthracen-9-yl]-3-pyridinyl]ethanone has a molecular weight of 451.53 g/mol, XLogP of 7.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[10-(4-pyrimidin-2-ylphenyl)anthracen-9-yl]-3-pyridinyl]ethanone is sourced from PubChem (CID 163475449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).