4-[[4,6-bis(3,5-ditert-butyl-4-hydroxyphenoxy)-1,3,5-triazin-2-yl]oxy]-2,6-ditert-butylphenol

C45H63N3O6 — CID 22056755

IUPAC4-[[4,6-bis(3,5-ditert-butyl-4-hydroxyphenoxy)-1,3,5-triazin-2-yl]oxy]-2,6-ditert-butylphenol
SMILESCC(C)(C)c1cc(Oc2nc(Oc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)nc(Oc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)n2)cc(C(C)(C)C)c1O
InChIInChI=1S/C45H63N3O6/c1-40(2,3)28-19-25(20-29(34(28)49)41(4,5)6)52-37-46-38(53-26-21-30(42(7,8)9)35(50)31(22-26)43(10,11)12)48-39(47-37)54-27-23-32(44(13,14)15)36(51)33(24-27)45(16,17)18/h19-24,49-51H,1-18H3
InChIKeyRSFMBVKVSSHYLS-UHFFFAOYSA-N
MW742.01 g/mol
LogP12.15
Rot. Bonds6

About 4-[[4,6-bis(3,5-ditert-butyl-4-hydroxyphenoxy)-1,3,5-triazin-2-yl]oxy]-2,6-ditert-butylphenol

4-[[4,6-bis(3,5-ditert-butyl-4-hydroxyphenoxy)-1,3,5-triazin-2-yl]oxy]-2,6-ditert-butylphenol (PubChem CID 22056755) has the molecular formula C45H63N3O6 and a molecular weight of 742.01 g/mol. Its IUPAC name is 4-[[4,6-bis(3,5-ditert-butyl-4-hydroxyphenoxy)-1,3,5-triazin-2-yl]oxy]-2,6-ditert-butylphenol.

Molecular Properties

Compound Name4-[[4,6-bis(3,5-ditert-butyl-4-hydroxyphenoxy)-1,3,5-triazin-2-yl]oxy]-2,6-ditert-butylphenol
PubChem CID22056755
Molecular FormulaC45H63N3O6
Molecular Weight742.01 g/mol
Exact Mass741.47
IUPAC Name4-[[4,6-bis(3,5-ditert-butyl-4-hydroxyphenoxy)-1,3,5-triazin-2-yl]oxy]-2,6-ditert-butylphenol
SMILESCC(C)(C)c1cc(Oc2nc(Oc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)nc(Oc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)n2)cc(C(C)(C)C)c1O
InChIInChI=1S/C45H63N3O6/c1-40(2,3)28-19-25(20-29(34(28)49)41(4,5)6)52-37-46-38(53-26-21-30(42(7,8)9)35(50)31(22-26)43(10,11)12)48-39(47-37)54-27-23-32(44(13,14)15)36(51)33(24-27)45(16,17)18/h19-24,49-51H,1-18H3
InChIKeyRSFMBVKVSSHYLS-UHFFFAOYSA-N
XLogP12.15
TPSA127.05 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.01
LogP ≤ 512.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[[4,6-bis(3,5-ditert-butyl-4-hydroxyphenoxy)-1,3,5-triazin-2-yl]oxy]-2,6-ditert-butylphenol?
The IUPAC name of 4-[[4,6-bis(3,5-ditert-butyl-4-hydroxyphenoxy)-1,3,5-triazin-2-yl]oxy]-2,6-ditert-butylphenol (CID 22056755) is 4-[[4,6-bis(3,5-ditert-butyl-4-hydroxyphenoxy)-1,3,5-triazin-2-yl]oxy]-2,6-ditert-butylphenol.
What is the SMILES notation for 4-[[4,6-bis(3,5-ditert-butyl-4-hydroxyphenoxy)-1,3,5-triazin-2-yl]oxy]-2,6-ditert-butylphenol?
The canonical SMILES for 4-[[4,6-bis(3,5-ditert-butyl-4-hydroxyphenoxy)-1,3,5-triazin-2-yl]oxy]-2,6-ditert-butylphenol is CC(C)(C)c1cc(Oc2nc(Oc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)nc(Oc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)n2)cc(C(C)(C)C)c1O.
What is the InChIKey of 4-[[4,6-bis(3,5-ditert-butyl-4-hydroxyphenoxy)-1,3,5-triazin-2-yl]oxy]-2,6-ditert-butylphenol?
The InChIKey is RSFMBVKVSSHYLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H63N3O6/c1-40(2,3)28-19-25(20-29(34(28)49)41(4,5)6)52-37-46-38(53-26-21-30(42(7,8)9)35(50)31(22-26)43(10,11)12)48-39(47-37)54-27-23-32(44(13,14)15)36(51)33(24-27)45(16,17)18/h19-24,49-51H,1-18H3.
What are the key properties of 4-[[4,6-bis(3,5-ditert-butyl-4-hydroxyphenoxy)-1,3,5-triazin-2-yl]oxy]-2,6-ditert-butylphenol?
4-[[4,6-bis(3,5-ditert-butyl-4-hydroxyphenoxy)-1,3,5-triazin-2-yl]oxy]-2,6-ditert-butylphenol has a molecular weight of 742.01 g/mol, XLogP of 12.15, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4,6-bis(3,5-ditert-butyl-4-hydroxyphenoxy)-1,3,5-triazin-2-yl]oxy]-2,6-ditert-butylphenol is sourced from PubChem (CID 22056755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).