tetrakis(1,4-dioxane);tetrakis(5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione)

C64H80N8O20 — CID 139042176

IUPACtetrakis(1,4-dioxane);tetrakis(5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione)
SMILESC1COCCO1.C1COCCO1.C1COCCO1.C1COCCO1.CCC1(c2ccccc2)C(=O)NC(=O)NC1=O.CCC1(c2ccccc2)C(=O)NC(=O)NC1=O.CCC1(c2ccccc2)C(=O)NC(=O)NC1=O.CCC1(c2ccccc2)C(=O)NC(=O)NC1=O
InChIInChI=1S/4C12H12N2O3.4C4H8O2/c4*1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16;4*1-2-6-4-3-5-1/h4*3-7H,2H2,1H3,(H2,13,14,15,16,17);4*1-4H2
InChIKeyDBHSLGNBYUKSMZ-UHFFFAOYSA-N
MW1281.38 g/mol
LogP2.93
Rot. Bonds8

About tetrakis(1,4-dioxane);tetrakis(5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione)

tetrakis(1,4-dioxane);tetrakis(5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione) (PubChem CID 139042176) has the molecular formula C64H80N8O20 and a molecular weight of 1281.38 g/mol. Its IUPAC name is tetrakis(1,4-dioxane);tetrakis(5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione).

Molecular Properties

Compound Nametetrakis(1,4-dioxane);tetrakis(5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione)
PubChem CID139042176
Molecular FormulaC64H80N8O20
Molecular Weight1281.38 g/mol
Exact Mass1280.55
IUPAC Nametetrakis(1,4-dioxane);tetrakis(5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione)
SMILESC1COCCO1.C1COCCO1.C1COCCO1.C1COCCO1.CCC1(c2ccccc2)C(=O)NC(=O)NC1=O.CCC1(c2ccccc2)C(=O)NC(=O)NC1=O.CCC1(c2ccccc2)C(=O)NC(=O)NC1=O.CCC1(c2ccccc2)C(=O)NC(=O)NC1=O
InChIInChI=1S/4C12H12N2O3.4C4H8O2/c4*1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16;4*1-2-6-4-3-5-1/h4*3-7H,2H2,1H3,(H2,13,14,15,16,17);4*1-4H2
InChIKeyDBHSLGNBYUKSMZ-UHFFFAOYSA-N
XLogP2.93
TPSA374.92 Ų
H-Bond Donors8
H-Bond Acceptors20
Rotatable Bonds8
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001281.38
LogP ≤ 52.93
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze tetrakis(1,4-dioxane);tetrakis(5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,4-dioxane;bis(5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione)
CID 139042175
5-ethyl-5-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3033297
5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione;1-methylimidazole
CID 67286022
5-(hydroxymethyl)-5-phenyl-1,3-diazinane-2,4,6-trione
CID 11075334
(5S)-5-ethyl-1-(morpholin-4-ylmethyl)-5-phenyl-1,3-diazinane-2,4,6-trione
CID 745593
benzene;(2S)-1-cyclohexyl-N-methylpropan-2-amine;5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione
CID 174876290
5-ethyl-5-(2-phenylphenyl)-1,3-diazinane-2,4,6-trione
CID 3026932
magnesium bis(5-ethyl-2,6-dioxo-5-phenylpyrimidin-4-olate)
CID 56842055
5-ethyl-5-phenyl-1,3-diazinane-4,6-dione;2-hydroxyethanesulfonic acid
CID 6452204
(5S)-5-ethyl-1-(methoxymethyl)-5-phenyl-1,3-diazinane-2,4,6-trione
CID 38988304
3-[(5R)-5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl]propanoic acid
CID 67864262
5-(3,4-dinitrophenyl)-5-ethyl-1,3-diazinane-2,4,6-trione
CID 71372442

Frequently Asked Questions

What is the IUPAC name of tetrakis(1,4-dioxane);tetrakis(5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione)?
The IUPAC name of tetrakis(1,4-dioxane);tetrakis(5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione) (CID 139042176) is tetrakis(1,4-dioxane);tetrakis(5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione).
What is the SMILES notation for tetrakis(1,4-dioxane);tetrakis(5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione)?
The canonical SMILES for tetrakis(1,4-dioxane);tetrakis(5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione) is C1COCCO1.C1COCCO1.C1COCCO1.C1COCCO1.CCC1(c2ccccc2)C(=O)NC(=O)NC1=O.CCC1(c2ccccc2)C(=O)NC(=O)NC1=O.CCC1(c2ccccc2)C(=O)NC(=O)NC1=O.CCC1(c2ccccc2)C(=O)NC(=O)NC1=O.
What is the InChIKey of tetrakis(1,4-dioxane);tetrakis(5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione)?
The InChIKey is DBHSLGNBYUKSMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/4C12H12N2O3.4C4H8O2/c4*1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16;4*1-2-6-4-3-5-1/h4*3-7H,2H2,1H3,(H2,13,14,15,16,17);4*1-4H2.
What are the key properties of tetrakis(1,4-dioxane);tetrakis(5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione)?
tetrakis(1,4-dioxane);tetrakis(5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione) has a molecular weight of 1281.38 g/mol, XLogP of 2.93, 8 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(1,4-dioxane);tetrakis(5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione) is sourced from PubChem (CID 139042176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).