5-[3-cyclohexa-1,3-dien-1-yl-10-methylidene-6-(4-methylphenyl)thioxanthen-9-ylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

C33H28O4S — CID 143599067

IUPAC5-[3-cyclohexa-1,3-dien-1-yl-10-methylidene-6-(4-methylphenyl)thioxanthen-9-ylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESC=S1c2cc(C3=CC=CCC3)ccc2C(=C2C(=O)OC(C)(C)OC2=O)c2ccc(-c3ccc(C)cc3)cc21
InChIInChI=1S/C33H28O4S/c1-20-10-12-22(13-11-20)24-15-17-26-28(19-24)38(4)27-18-23(21-8-6-5-7-9-21)14-16-25(27)29(26)30-31(34)36-33(2,3)37-32(30)35/h5-6,8,10-19H,4,7,9H2,1-3H3
InChIKeyVYZWCVLTIVLLGA-UHFFFAOYSA-N
MW520.65 g/mol
LogP7.47
Rot. Bonds2

About 5-[3-cyclohexa-1,3-dien-1-yl-10-methylidene-6-(4-methylphenyl)thioxanthen-9-ylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[3-cyclohexa-1,3-dien-1-yl-10-methylidene-6-(4-methylphenyl)thioxanthen-9-ylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 143599067) has the molecular formula C33H28O4S and a molecular weight of 520.65 g/mol. Its IUPAC name is 5-[3-cyclohexa-1,3-dien-1-yl-10-methylidene-6-(4-methylphenyl)thioxanthen-9-ylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[3-cyclohexa-1,3-dien-1-yl-10-methylidene-6-(4-methylphenyl)thioxanthen-9-ylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID143599067
Molecular FormulaC33H28O4S
Molecular Weight520.65 g/mol
Exact Mass520.17
IUPAC Name5-[3-cyclohexa-1,3-dien-1-yl-10-methylidene-6-(4-methylphenyl)thioxanthen-9-ylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESC=S1c2cc(C3=CC=CCC3)ccc2C(=C2C(=O)OC(C)(C)OC2=O)c2ccc(-c3ccc(C)cc3)cc21
InChIInChI=1S/C33H28O4S/c1-20-10-12-22(13-11-20)24-15-17-26-28(19-24)38(4)27-18-23(21-8-6-5-7-9-21)14-16-25(27)29(26)30-31(34)36-33(2,3)37-32(30)35/h5-6,8,10-19H,4,7,9H2,1-3H3
InChIKeyVYZWCVLTIVLLGA-UHFFFAOYSA-N
XLogP7.47
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.65
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-cyclohexa-1,3-dien-1-yl-10-methylidene-6-(4-methylphenyl)thioxanthen-9-ylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[3-cyclohexa-1,3-dien-1-yl-10-methylidene-6-(4-methylphenyl)thioxanthen-9-ylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 143599067) is 5-[3-cyclohexa-1,3-dien-1-yl-10-methylidene-6-(4-methylphenyl)thioxanthen-9-ylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[3-cyclohexa-1,3-dien-1-yl-10-methylidene-6-(4-methylphenyl)thioxanthen-9-ylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[3-cyclohexa-1,3-dien-1-yl-10-methylidene-6-(4-methylphenyl)thioxanthen-9-ylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is C=S1c2cc(C3=CC=CCC3)ccc2C(=C2C(=O)OC(C)(C)OC2=O)c2ccc(-c3ccc(C)cc3)cc21.
What is the InChIKey of 5-[3-cyclohexa-1,3-dien-1-yl-10-methylidene-6-(4-methylphenyl)thioxanthen-9-ylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is VYZWCVLTIVLLGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28O4S/c1-20-10-12-22(13-11-20)24-15-17-26-28(19-24)38(4)27-18-23(21-8-6-5-7-9-21)14-16-25(27)29(26)30-31(34)36-33(2,3)37-32(30)35/h5-6,8,10-19H,4,7,9H2,1-3H3.
What are the key properties of 5-[3-cyclohexa-1,3-dien-1-yl-10-methylidene-6-(4-methylphenyl)thioxanthen-9-ylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[3-cyclohexa-1,3-dien-1-yl-10-methylidene-6-(4-methylphenyl)thioxanthen-9-ylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 520.65 g/mol, XLogP of 7.47, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-cyclohexa-1,3-dien-1-yl-10-methylidene-6-(4-methylphenyl)thioxanthen-9-ylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 143599067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).