1-[3,5-bis(3-pyridin-2-ylphenyl)phenyl]-2-methylidenebut-3-en-1-one

C33H24N2O — CID 123382798

IUPAC1-[3,5-bis(3-pyridin-2-ylphenyl)phenyl]-2-methylidenebut-3-en-1-one
SMILESC=CC(=C)C(=O)c1cc(-c2cccc(-c3ccccn3)c2)cc(-c2cccc(-c3ccccn3)c2)c1
InChIInChI=1S/C33H24N2O/c1-3-23(2)33(36)30-21-28(24-10-8-12-26(18-24)31-14-4-6-16-34-31)20-29(22-30)25-11-9-13-27(19-25)32-15-5-7-17-35-32/h3-22H,1-2H2
InChIKeyISMAUFLLERHJHX-UHFFFAOYSA-N
MW464.57 g/mol
LogP8.07
Rot. Bonds7

About 1-[3,5-bis(3-pyridin-2-ylphenyl)phenyl]-2-methylidenebut-3-en-1-one

1-[3,5-bis(3-pyridin-2-ylphenyl)phenyl]-2-methylidenebut-3-en-1-one (PubChem CID 123382798) has the molecular formula C33H24N2O and a molecular weight of 464.57 g/mol. Its IUPAC name is 1-[3,5-bis(3-pyridin-2-ylphenyl)phenyl]-2-methylidenebut-3-en-1-one.

Molecular Properties

Compound Name1-[3,5-bis(3-pyridin-2-ylphenyl)phenyl]-2-methylidenebut-3-en-1-one
PubChem CID123382798
Molecular FormulaC33H24N2O
Molecular Weight464.57 g/mol
Exact Mass464.19
IUPAC Name1-[3,5-bis(3-pyridin-2-ylphenyl)phenyl]-2-methylidenebut-3-en-1-one
SMILESC=CC(=C)C(=O)c1cc(-c2cccc(-c3ccccn3)c2)cc(-c2cccc(-c3ccccn3)c2)c1
InChIInChI=1S/C33H24N2O/c1-3-23(2)33(36)30-21-28(24-10-8-12-26(18-24)31-14-4-6-16-34-31)20-29(22-30)25-11-9-13-27(19-25)32-15-5-7-17-35-32/h3-22H,1-2H2
InChIKeyISMAUFLLERHJHX-UHFFFAOYSA-N
XLogP8.07
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.57
LogP ≤ 58.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(3-pyridin-2-ylphenyl)phenyl]-2-methylidenebut-3-en-1-one?
The IUPAC name of 1-[3,5-bis(3-pyridin-2-ylphenyl)phenyl]-2-methylidenebut-3-en-1-one (CID 123382798) is 1-[3,5-bis(3-pyridin-2-ylphenyl)phenyl]-2-methylidenebut-3-en-1-one.
What is the SMILES notation for 1-[3,5-bis(3-pyridin-2-ylphenyl)phenyl]-2-methylidenebut-3-en-1-one?
The canonical SMILES for 1-[3,5-bis(3-pyridin-2-ylphenyl)phenyl]-2-methylidenebut-3-en-1-one is C=CC(=C)C(=O)c1cc(-c2cccc(-c3ccccn3)c2)cc(-c2cccc(-c3ccccn3)c2)c1.
What is the InChIKey of 1-[3,5-bis(3-pyridin-2-ylphenyl)phenyl]-2-methylidenebut-3-en-1-one?
The InChIKey is ISMAUFLLERHJHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24N2O/c1-3-23(2)33(36)30-21-28(24-10-8-12-26(18-24)31-14-4-6-16-34-31)20-29(22-30)25-11-9-13-27(19-25)32-15-5-7-17-35-32/h3-22H,1-2H2.
What are the key properties of 1-[3,5-bis(3-pyridin-2-ylphenyl)phenyl]-2-methylidenebut-3-en-1-one?
1-[3,5-bis(3-pyridin-2-ylphenyl)phenyl]-2-methylidenebut-3-en-1-one has a molecular weight of 464.57 g/mol, XLogP of 8.07, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(3-pyridin-2-ylphenyl)phenyl]-2-methylidenebut-3-en-1-one is sourced from PubChem (CID 123382798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).