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

C32H24O6S — CID 59650445

IUPAC2,2-dimethyl-5-[3-(4-methylphenyl)-10,10-dioxo-6-phenylthioxanthen-9-ylidene]-1,3-dioxane-4,6-dione
SMILESCc1ccc(-c2ccc3c(c2)S(=O)(=O)c2cc(-c4ccccc4)ccc2C3=C2C(=O)OC(C)(C)OC2=O)cc1
InChIInChI=1S/C32H24O6S/c1-19-9-11-21(12-10-19)23-14-16-25-27(18-23)39(35,36)26-17-22(20-7-5-4-6-8-20)13-15-24(26)28(25)29-30(33)37-32(2,3)38-31(29)34/h4-18H,1-3H3
InChIKeySMGARNUXZNMVCQ-UHFFFAOYSA-N
MW536.61 g/mol
LogP6.11
Rot. Bonds2

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

2,2-dimethyl-5-[3-(4-methylphenyl)-10,10-dioxo-6-phenylthioxanthen-9-ylidene]-1,3-dioxane-4,6-dione (PubChem CID 59650445) has the molecular formula C32H24O6S and a molecular weight of 536.61 g/mol. Its IUPAC name is 2,2-dimethyl-5-[3-(4-methylphenyl)-10,10-dioxo-6-phenylthioxanthen-9-ylidene]-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-[3-(4-methylphenyl)-10,10-dioxo-6-phenylthioxanthen-9-ylidene]-1,3-dioxane-4,6-dione
PubChem CID59650445
Molecular FormulaC32H24O6S
Molecular Weight536.61 g/mol
Exact Mass536.13
IUPAC Name2,2-dimethyl-5-[3-(4-methylphenyl)-10,10-dioxo-6-phenylthioxanthen-9-ylidene]-1,3-dioxane-4,6-dione
SMILESCc1ccc(-c2ccc3c(c2)S(=O)(=O)c2cc(-c4ccccc4)ccc2C3=C2C(=O)OC(C)(C)OC2=O)cc1
InChIInChI=1S/C32H24O6S/c1-19-9-11-21(12-10-19)23-14-16-25-27(18-23)39(35,36)26-17-22(20-7-5-4-6-8-20)13-15-24(26)28(25)29-30(33)37-32(2,3)38-31(29)34/h4-18H,1-3H3
InChIKeySMGARNUXZNMVCQ-UHFFFAOYSA-N
XLogP6.11
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.61
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

5-[3-(fluoromethyl)-10,10-dioxo-6-phenylthioxanthen-9-ylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 71131739
4-hydroxy-5,5-dimethyl-3-(2-methyl-4-phenylphenyl)furan-2-one
CID 54703088
5-(4-phenylphenyl)-8λ6-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene 8,8-dioxide
CID 122485077
2,2-dimethyl-5-[[4-(4-phenylphenyl)anilino]methylidene]-1,3-dioxane-4,6-dione
CID 168537073
2-butyl-3-[2-(2-butyl-1,1-dioxo-6-phenyl-1-benzothiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-6-phenyl-1-benzothiophene 1,1-dioxide
CID 102591848
2',7'-bis(4-methylphenyl)-2,7-diphenyl-9,9'-spirobi[fluorene];ethane
CID 91153599
6-ethyl-2,2-dimethyl-5-phenyl-1,3-dioxin-4-one
CID 19918947
5-iodo-2,2-dimethyl-6-phenyl-1,3-dioxin-4-one
CID 11771851
3-methyl-3-(4-phenylphenyl)-2-benzofuran-1-one
CID 100934650
1-(4-methylphenyl)-3,5-bis(4-phenylphenyl)benzene
CID 142935427
ethane;bis(1-methyl-4-phenylbenzene);bis(1,4-xylene)
CID 159318661
ethane;1-methyl-4-[4-(4-phenylphenyl)phenyl]benzene
CID 142405863

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-[3-(4-methylphenyl)-10,10-dioxo-6-phenylthioxanthen-9-ylidene]-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-[3-(4-methylphenyl)-10,10-dioxo-6-phenylthioxanthen-9-ylidene]-1,3-dioxane-4,6-dione (CID 59650445) is 2,2-dimethyl-5-[3-(4-methylphenyl)-10,10-dioxo-6-phenylthioxanthen-9-ylidene]-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-[3-(4-methylphenyl)-10,10-dioxo-6-phenylthioxanthen-9-ylidene]-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-[3-(4-methylphenyl)-10,10-dioxo-6-phenylthioxanthen-9-ylidene]-1,3-dioxane-4,6-dione is Cc1ccc(-c2ccc3c(c2)S(=O)(=O)c2cc(-c4ccccc4)ccc2C3=C2C(=O)OC(C)(C)OC2=O)cc1.
What is the InChIKey of 2,2-dimethyl-5-[3-(4-methylphenyl)-10,10-dioxo-6-phenylthioxanthen-9-ylidene]-1,3-dioxane-4,6-dione?
The InChIKey is SMGARNUXZNMVCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24O6S/c1-19-9-11-21(12-10-19)23-14-16-25-27(18-23)39(35,36)26-17-22(20-7-5-4-6-8-20)13-15-24(26)28(25)29-30(33)37-32(2,3)38-31(29)34/h4-18H,1-3H3.
What are the key properties of 2,2-dimethyl-5-[3-(4-methylphenyl)-10,10-dioxo-6-phenylthioxanthen-9-ylidene]-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-[3-(4-methylphenyl)-10,10-dioxo-6-phenylthioxanthen-9-ylidene]-1,3-dioxane-4,6-dione has a molecular weight of 536.61 g/mol, XLogP of 6.11, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-[3-(4-methylphenyl)-10,10-dioxo-6-phenylthioxanthen-9-ylidene]-1,3-dioxane-4,6-dione is sourced from PubChem (CID 59650445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).