1-[(3,5-ditert-butyl-4-hydroxy-1-methylcyclohexa-2,4-dien-1-yl)methyl]-3-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1,3,5-triazinane-2,4,6-trione

C50H75N3O6 — CID 147646213

IUPAC1-[(3,5-ditert-butyl-4-hydroxy-1-methylcyclohexa-2,4-dien-1-yl)methyl]-3-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1,3,5-triazinane-2,4,6-trione
SMILESCC1(Cn2c(=O)n(CCc3cc(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)C=C(C(C)(C)C)C(O)=C(C(C)(C)C)C1
InChIInChI=1S/C50H75N3O6/c1-44(2,3)32-22-30(23-33(38(32)54)45(4,5)6)20-21-51-41(57)52(28-31-24-34(46(7,8)9)39(55)35(25-31)47(10,11)12)43(59)53(42(51)58)29-50(19)26-36(48(13,14)15)40(56)37(27-50)49(16,17)18/h22-26,54-56H,20-21,27-29H2,1-19H3
InChIKeyGIPLYVNQROSNDV-UHFFFAOYSA-N
MW814.16 g/mol
LogP10.30
Rot. Bonds7

About 1-[(3,5-ditert-butyl-4-hydroxy-1-methylcyclohexa-2,4-dien-1-yl)methyl]-3-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1,3,5-triazinane-2,4,6-trione

1-[(3,5-ditert-butyl-4-hydroxy-1-methylcyclohexa-2,4-dien-1-yl)methyl]-3-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1,3,5-triazinane-2,4,6-trione (PubChem CID 147646213) has the molecular formula C50H75N3O6 and a molecular weight of 814.16 g/mol. Its IUPAC name is 1-[(3,5-ditert-butyl-4-hydroxy-1-methylcyclohexa-2,4-dien-1-yl)methyl]-3-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1-[(3,5-ditert-butyl-4-hydroxy-1-methylcyclohexa-2,4-dien-1-yl)methyl]-3-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1,3,5-triazinane-2,4,6-trione
PubChem CID147646213
Molecular FormulaC50H75N3O6
Molecular Weight814.16 g/mol
Exact Mass813.57
IUPAC Name1-[(3,5-ditert-butyl-4-hydroxy-1-methylcyclohexa-2,4-dien-1-yl)methyl]-3-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1,3,5-triazinane-2,4,6-trione
SMILESCC1(Cn2c(=O)n(CCc3cc(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)C=C(C(C)(C)C)C(O)=C(C(C)(C)C)C1
InChIInChI=1S/C50H75N3O6/c1-44(2,3)32-22-30(23-33(38(32)54)45(4,5)6)20-21-51-41(57)52(28-31-24-34(46(7,8)9)39(55)35(25-31)47(10,11)12)43(59)53(42(51)58)29-50(19)26-36(48(13,14)15)40(56)37(27-50)49(16,17)18/h22-26,54-56H,20-21,27-29H2,1-19H3
InChIKeyGIPLYVNQROSNDV-UHFFFAOYSA-N
XLogP10.30
TPSA126.69 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.16
LogP ≤ 510.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-[(3,5-ditert-butyl-4-hydroxy-1-methylcyclohexa-2,4-dien-1-yl)methyl]-3-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1,3,5-triazinane-2,4,6-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-ditert-butyl-4-hydroxy-1-methylcyclohexa-2,4-dien-1-yl)methyl]-3-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1-[(3,5-ditert-butyl-4-hydroxy-1-methylcyclohexa-2,4-dien-1-yl)methyl]-3-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1,3,5-triazinane-2,4,6-trione (CID 147646213) is 1-[(3,5-ditert-butyl-4-hydroxy-1-methylcyclohexa-2,4-dien-1-yl)methyl]-3-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1-[(3,5-ditert-butyl-4-hydroxy-1-methylcyclohexa-2,4-dien-1-yl)methyl]-3-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1-[(3,5-ditert-butyl-4-hydroxy-1-methylcyclohexa-2,4-dien-1-yl)methyl]-3-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1,3,5-triazinane-2,4,6-trione is CC1(Cn2c(=O)n(CCc3cc(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)C=C(C(C)(C)C)C(O)=C(C(C)(C)C)C1.
What is the InChIKey of 1-[(3,5-ditert-butyl-4-hydroxy-1-methylcyclohexa-2,4-dien-1-yl)methyl]-3-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1,3,5-triazinane-2,4,6-trione?
The InChIKey is GIPLYVNQROSNDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H75N3O6/c1-44(2,3)32-22-30(23-33(38(32)54)45(4,5)6)20-21-51-41(57)52(28-31-24-34(46(7,8)9)39(55)35(25-31)47(10,11)12)43(59)53(42(51)58)29-50(19)26-36(48(13,14)15)40(56)37(27-50)49(16,17)18/h22-26,54-56H,20-21,27-29H2,1-19H3.
What are the key properties of 1-[(3,5-ditert-butyl-4-hydroxy-1-methylcyclohexa-2,4-dien-1-yl)methyl]-3-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1,3,5-triazinane-2,4,6-trione?
1-[(3,5-ditert-butyl-4-hydroxy-1-methylcyclohexa-2,4-dien-1-yl)methyl]-3-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1,3,5-triazinane-2,4,6-trione has a molecular weight of 814.16 g/mol, XLogP of 10.30, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-ditert-butyl-4-hydroxy-1-methylcyclohexa-2,4-dien-1-yl)methyl]-3-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 147646213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).