5-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1,3-diazinane-2,4,6-trione

C48H68N2O6 — CID 23526118

IUPAC5-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
SMILESCC(C)(C)c1cc(CN2C(=O)C(c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)C(=O)N(Cc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)C2=O)cc(C(C)(C)C)c1O
InChIInChI=1S/C48H68N2O6/c1-43(2,3)30-19-27(20-31(37(30)51)44(4,5)6)25-49-40(54)36(29-23-34(47(13,14)15)39(53)35(24-29)48(16,17)18)41(55)50(42(49)56)26-28-21-32(45(7,8)9)38(52)33(22-28)46(10,11)12/h19-24,36,51-53H,25-26H2,1-18H3
InChIKeyAZZHVDBXXXADNB-UHFFFAOYSA-N
MW769.08 g/mol
LogP10.86
Rot. Bonds5

About 5-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1,3-diazinane-2,4,6-trione

5-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1,3-diazinane-2,4,6-trione (PubChem CID 23526118) has the molecular formula C48H68N2O6 and a molecular weight of 769.08 g/mol. Its IUPAC name is 5-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
PubChem CID23526118
Molecular FormulaC48H68N2O6
Molecular Weight769.08 g/mol
Exact Mass768.51
IUPAC Name5-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
SMILESCC(C)(C)c1cc(CN2C(=O)C(c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)C(=O)N(Cc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)C2=O)cc(C(C)(C)C)c1O
InChIInChI=1S/C48H68N2O6/c1-43(2,3)30-19-27(20-31(37(30)51)44(4,5)6)25-49-40(54)36(29-23-34(47(13,14)15)39(53)35(24-29)48(16,17)18)41(55)50(42(49)56)26-28-21-32(45(7,8)9)38(52)33(22-28)46(10,11)12/h19-24,36,51-53H,25-26H2,1-18H3
InChIKeyAZZHVDBXXXADNB-UHFFFAOYSA-N
XLogP10.86
TPSA118.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.08
LogP ≤ 510.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-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

Frequently Asked Questions

What is the IUPAC name of 5-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1,3-diazinane-2,4,6-trione (CID 23526118) is 5-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1,3-diazinane-2,4,6-trione is CC(C)(C)c1cc(CN2C(=O)C(c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)C(=O)N(Cc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)C2=O)cc(C(C)(C)C)c1O.
What is the InChIKey of 5-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1,3-diazinane-2,4,6-trione?
The InChIKey is AZZHVDBXXXADNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H68N2O6/c1-43(2,3)30-19-27(20-31(37(30)51)44(4,5)6)25-49-40(54)36(29-23-34(47(13,14)15)39(53)35(24-29)48(16,17)18)41(55)50(42(49)56)26-28-21-32(45(7,8)9)38(52)33(22-28)46(10,11)12/h19-24,36,51-53H,25-26H2,1-18H3.
What are the key properties of 5-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1,3-diazinane-2,4,6-trione?
5-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 769.08 g/mol, XLogP of 10.86, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 23526118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).