3-[(4-phenothiazin-10-ylphenyl)methylidene]-1-phenylpentane-1,4-dione

C30H23NO2S — CID 91396647

IUPAC3-[(4-phenothiazin-10-ylphenyl)methylidene]-1-phenylpentane-1,4-dione
SMILESCC(=O)C(=Cc1ccc(N2c3ccccc3Sc3ccccc32)cc1)CC(=O)c1ccccc1
InChIInChI=1S/C30H23NO2S/c1-21(32)24(20-28(33)23-9-3-2-4-10-23)19-22-15-17-25(18-16-22)31-26-11-5-7-13-29(26)34-30-14-8-6-12-27(30)31/h2-19H,20H2,1H3
InChIKeyFEXULEXMZVVZCK-UHFFFAOYSA-N
MW461.59 g/mol
LogP7.87
Rot. Bonds6

About 3-[(4-phenothiazin-10-ylphenyl)methylidene]-1-phenylpentane-1,4-dione

3-[(4-phenothiazin-10-ylphenyl)methylidene]-1-phenylpentane-1,4-dione (PubChem CID 91396647) has the molecular formula C30H23NO2S and a molecular weight of 461.59 g/mol. Its IUPAC name is 3-[(4-phenothiazin-10-ylphenyl)methylidene]-1-phenylpentane-1,4-dione.

Molecular Properties

Compound Name3-[(4-phenothiazin-10-ylphenyl)methylidene]-1-phenylpentane-1,4-dione
PubChem CID91396647
Molecular FormulaC30H23NO2S
Molecular Weight461.59 g/mol
Exact Mass461.14
IUPAC Name3-[(4-phenothiazin-10-ylphenyl)methylidene]-1-phenylpentane-1,4-dione
SMILESCC(=O)C(=Cc1ccc(N2c3ccccc3Sc3ccccc32)cc1)CC(=O)c1ccccc1
InChIInChI=1S/C30H23NO2S/c1-21(32)24(20-28(33)23-9-3-2-4-10-23)19-22-15-17-25(18-16-22)31-26-11-5-7-13-29(26)34-30-14-8-6-12-27(30)31/h2-19H,20H2,1H3
InChIKeyFEXULEXMZVVZCK-UHFFFAOYSA-N
XLogP7.87
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.59
LogP ≤ 57.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-phenothiazin-10-ylphenyl)methylidene]-1-phenylpentane-1,4-dione?
The IUPAC name of 3-[(4-phenothiazin-10-ylphenyl)methylidene]-1-phenylpentane-1,4-dione (CID 91396647) is 3-[(4-phenothiazin-10-ylphenyl)methylidene]-1-phenylpentane-1,4-dione.
What is the SMILES notation for 3-[(4-phenothiazin-10-ylphenyl)methylidene]-1-phenylpentane-1,4-dione?
The canonical SMILES for 3-[(4-phenothiazin-10-ylphenyl)methylidene]-1-phenylpentane-1,4-dione is CC(=O)C(=Cc1ccc(N2c3ccccc3Sc3ccccc32)cc1)CC(=O)c1ccccc1.
What is the InChIKey of 3-[(4-phenothiazin-10-ylphenyl)methylidene]-1-phenylpentane-1,4-dione?
The InChIKey is FEXULEXMZVVZCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23NO2S/c1-21(32)24(20-28(33)23-9-3-2-4-10-23)19-22-15-17-25(18-16-22)31-26-11-5-7-13-29(26)34-30-14-8-6-12-27(30)31/h2-19H,20H2,1H3.
What are the key properties of 3-[(4-phenothiazin-10-ylphenyl)methylidene]-1-phenylpentane-1,4-dione?
3-[(4-phenothiazin-10-ylphenyl)methylidene]-1-phenylpentane-1,4-dione has a molecular weight of 461.59 g/mol, XLogP of 7.87, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-phenothiazin-10-ylphenyl)methylidene]-1-phenylpentane-1,4-dione is sourced from PubChem (CID 91396647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).