2,2-dimethyl-5-[3-(4-methylphenyl)-10-oxo-6-phenylthioxanthen-9-ylidene]-1,3-dioxane-4,6-dione

C32H24O5S — CID 143633835

IUPAC2,2-dimethyl-5-[3-(4-methylphenyl)-10-oxo-6-phenylthioxanthen-9-ylidene]-1,3-dioxane-4,6-dione
SMILESCc1ccc(-c2ccc3c(c2)S(=O)c2cc(-c4ccccc4)ccc2C3=C2C(=O)OC(C)(C)OC2=O)cc1
InChIInChI=1S/C32H24O5S/c1-19-9-11-21(12-10-19)23-14-16-25-27(18-23)38(35)26-17-22(20-7-5-4-6-8-20)13-15-24(26)28(25)29-30(33)36-32(2,3)37-31(29)34/h4-18H,1-3H3
InChIKeyKHAWWHWFUJTTHZ-UHFFFAOYSA-N
MW520.61 g/mol
LogP6.45
Rot. Bonds2

About 2,2-dimethyl-5-[3-(4-methylphenyl)-10-oxo-6-phenylthioxanthen-9-ylidene]-1,3-dioxane-4,6-dione

2,2-dimethyl-5-[3-(4-methylphenyl)-10-oxo-6-phenylthioxanthen-9-ylidene]-1,3-dioxane-4,6-dione (PubChem CID 143633835) has the molecular formula C32H24O5S and a molecular weight of 520.61 g/mol. Its IUPAC name is 2,2-dimethyl-5-[3-(4-methylphenyl)-10-oxo-6-phenylthioxanthen-9-ylidene]-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-[3-(4-methylphenyl)-10-oxo-6-phenylthioxanthen-9-ylidene]-1,3-dioxane-4,6-dione
PubChem CID143633835
Molecular FormulaC32H24O5S
Molecular Weight520.61 g/mol
Exact Mass520.13
IUPAC Name2,2-dimethyl-5-[3-(4-methylphenyl)-10-oxo-6-phenylthioxanthen-9-ylidene]-1,3-dioxane-4,6-dione
SMILESCc1ccc(-c2ccc3c(c2)S(=O)c2cc(-c4ccccc4)ccc2C3=C2C(=O)OC(C)(C)OC2=O)cc1
InChIInChI=1S/C32H24O5S/c1-19-9-11-21(12-10-19)23-14-16-25-27(18-23)38(35)26-17-22(20-7-5-4-6-8-20)13-15-24(26)28(25)29-30(33)36-32(2,3)37-31(29)34/h4-18H,1-3H3
InChIKeyKHAWWHWFUJTTHZ-UHFFFAOYSA-N
XLogP6.45
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.61
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-[3-(4-methylphenyl)-10-oxo-6-phenylthioxanthen-9-ylidene]-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-[3-(4-methylphenyl)-10-oxo-6-phenylthioxanthen-9-ylidene]-1,3-dioxane-4,6-dione (CID 143633835) is 2,2-dimethyl-5-[3-(4-methylphenyl)-10-oxo-6-phenylthioxanthen-9-ylidene]-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-[3-(4-methylphenyl)-10-oxo-6-phenylthioxanthen-9-ylidene]-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-[3-(4-methylphenyl)-10-oxo-6-phenylthioxanthen-9-ylidene]-1,3-dioxane-4,6-dione is Cc1ccc(-c2ccc3c(c2)S(=O)c2cc(-c4ccccc4)ccc2C3=C2C(=O)OC(C)(C)OC2=O)cc1.
What is the InChIKey of 2,2-dimethyl-5-[3-(4-methylphenyl)-10-oxo-6-phenylthioxanthen-9-ylidene]-1,3-dioxane-4,6-dione?
The InChIKey is KHAWWHWFUJTTHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24O5S/c1-19-9-11-21(12-10-19)23-14-16-25-27(18-23)38(35)26-17-22(20-7-5-4-6-8-20)13-15-24(26)28(25)29-30(33)36-32(2,3)37-31(29)34/h4-18H,1-3H3.
What are the key properties of 2,2-dimethyl-5-[3-(4-methylphenyl)-10-oxo-6-phenylthioxanthen-9-ylidene]-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-[3-(4-methylphenyl)-10-oxo-6-phenylthioxanthen-9-ylidene]-1,3-dioxane-4,6-dione has a molecular weight of 520.61 g/mol, XLogP of 6.45, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-[3-(4-methylphenyl)-10-oxo-6-phenylthioxanthen-9-ylidene]-1,3-dioxane-4,6-dione is sourced from PubChem (CID 143633835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).