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

C69H87N3O6 — CID 118136810

IUPAC1-[(2,4-ditert-butyl-3-phenylmethoxyphenyl)methyl]-3,5-bis[(3,5-ditert-butyl-4-phenylmethoxyphenyl)methyl]-1,3,5-triazinane-2,4,6-trione
SMILESCC(C)(C)c1cc(Cn2c(=O)n(Cc3cc(C(C)(C)C)c(OCc4ccccc4)c(C(C)(C)C)c3)c(=O)n(Cc3ccc(C(C)(C)C)c(OCc4ccccc4)c3C(C)(C)C)c2=O)cc(C(C)(C)C)c1OCc1ccccc1
InChIInChI=1S/C69H87N3O6/c1-64(2,3)52-35-34-51(57(69(16,17)18)60(52)78-45-48-32-26-21-27-33-48)42-72-62(74)70(40-49-36-53(65(4,5)6)58(54(37-49)66(7,8)9)76-43-46-28-22-19-23-29-46)61(73)71(63(72)75)41-50-38-55(67(10,11)12)59(56(39-50)68(13,14)15)77-44-47-30-24-20-25-31-47/h19-39H,40-45H2,1-18H3
InChIKeyYYAYRJUFTOOBJG-UHFFFAOYSA-N
MW1054.47 g/mol
LogP14.84
Rot. Bonds15

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

1-[(2,4-ditert-butyl-3-phenylmethoxyphenyl)methyl]-3,5-bis[(3,5-ditert-butyl-4-phenylmethoxyphenyl)methyl]-1,3,5-triazinane-2,4,6-trione (PubChem CID 118136810) has the molecular formula C69H87N3O6 and a molecular weight of 1054.47 g/mol. Its IUPAC name is 1-[(2,4-ditert-butyl-3-phenylmethoxyphenyl)methyl]-3,5-bis[(3,5-ditert-butyl-4-phenylmethoxyphenyl)methyl]-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1-[(2,4-ditert-butyl-3-phenylmethoxyphenyl)methyl]-3,5-bis[(3,5-ditert-butyl-4-phenylmethoxyphenyl)methyl]-1,3,5-triazinane-2,4,6-trione
PubChem CID118136810
Molecular FormulaC69H87N3O6
Molecular Weight1054.47 g/mol
Exact Mass1053.66
IUPAC Name1-[(2,4-ditert-butyl-3-phenylmethoxyphenyl)methyl]-3,5-bis[(3,5-ditert-butyl-4-phenylmethoxyphenyl)methyl]-1,3,5-triazinane-2,4,6-trione
SMILESCC(C)(C)c1cc(Cn2c(=O)n(Cc3cc(C(C)(C)C)c(OCc4ccccc4)c(C(C)(C)C)c3)c(=O)n(Cc3ccc(C(C)(C)C)c(OCc4ccccc4)c3C(C)(C)C)c2=O)cc(C(C)(C)C)c1OCc1ccccc1
InChIInChI=1S/C69H87N3O6/c1-64(2,3)52-35-34-51(57(69(16,17)18)60(52)78-45-48-32-26-21-27-33-48)42-72-62(74)70(40-49-36-53(65(4,5)6)58(54(37-49)66(7,8)9)76-43-46-28-22-19-23-29-46)61(73)71(63(72)75)41-50-38-55(67(10,11)12)59(56(39-50)68(13,14)15)77-44-47-30-24-20-25-31-47/h19-39H,40-45H2,1-18H3
InChIKeyYYAYRJUFTOOBJG-UHFFFAOYSA-N
XLogP14.84
TPSA93.69 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001054.47
LogP ≤ 514.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-ditert-butyl-3-phenylmethoxyphenyl)methyl]-3,5-bis[(3,5-ditert-butyl-4-phenylmethoxyphenyl)methyl]-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1-[(2,4-ditert-butyl-3-phenylmethoxyphenyl)methyl]-3,5-bis[(3,5-ditert-butyl-4-phenylmethoxyphenyl)methyl]-1,3,5-triazinane-2,4,6-trione (CID 118136810) is 1-[(2,4-ditert-butyl-3-phenylmethoxyphenyl)methyl]-3,5-bis[(3,5-ditert-butyl-4-phenylmethoxyphenyl)methyl]-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1-[(2,4-ditert-butyl-3-phenylmethoxyphenyl)methyl]-3,5-bis[(3,5-ditert-butyl-4-phenylmethoxyphenyl)methyl]-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1-[(2,4-ditert-butyl-3-phenylmethoxyphenyl)methyl]-3,5-bis[(3,5-ditert-butyl-4-phenylmethoxyphenyl)methyl]-1,3,5-triazinane-2,4,6-trione is CC(C)(C)c1cc(Cn2c(=O)n(Cc3cc(C(C)(C)C)c(OCc4ccccc4)c(C(C)(C)C)c3)c(=O)n(Cc3ccc(C(C)(C)C)c(OCc4ccccc4)c3C(C)(C)C)c2=O)cc(C(C)(C)C)c1OCc1ccccc1.
What is the InChIKey of 1-[(2,4-ditert-butyl-3-phenylmethoxyphenyl)methyl]-3,5-bis[(3,5-ditert-butyl-4-phenylmethoxyphenyl)methyl]-1,3,5-triazinane-2,4,6-trione?
The InChIKey is YYAYRJUFTOOBJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H87N3O6/c1-64(2,3)52-35-34-51(57(69(16,17)18)60(52)78-45-48-32-26-21-27-33-48)42-72-62(74)70(40-49-36-53(65(4,5)6)58(54(37-49)66(7,8)9)76-43-46-28-22-19-23-29-46)61(73)71(63(72)75)41-50-38-55(67(10,11)12)59(56(39-50)68(13,14)15)77-44-47-30-24-20-25-31-47/h19-39H,40-45H2,1-18H3.
What are the key properties of 1-[(2,4-ditert-butyl-3-phenylmethoxyphenyl)methyl]-3,5-bis[(3,5-ditert-butyl-4-phenylmethoxyphenyl)methyl]-1,3,5-triazinane-2,4,6-trione?
1-[(2,4-ditert-butyl-3-phenylmethoxyphenyl)methyl]-3,5-bis[(3,5-ditert-butyl-4-phenylmethoxyphenyl)methyl]-1,3,5-triazinane-2,4,6-trione has a molecular weight of 1054.47 g/mol, XLogP of 14.84, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-ditert-butyl-3-phenylmethoxyphenyl)methyl]-3,5-bis[(3,5-ditert-butyl-4-phenylmethoxyphenyl)methyl]-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 118136810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).