4-[3,5-bis(3,5-ditert-butyl-4-hydroxyphenyl)-1,3,5-triazinan-1-yl]-2,6-ditert-butylphenol

C45H69N3O3 — CID 141047471

IUPAC4-[3,5-bis(3,5-ditert-butyl-4-hydroxyphenyl)-1,3,5-triazinan-1-yl]-2,6-ditert-butylphenol
SMILESCC(C)(C)c1cc(N2CN(c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)CN(c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)C2)cc(C(C)(C)C)c1O
InChIInChI=1S/C45H69N3O3/c1-40(2,3)31-19-28(20-32(37(31)49)41(4,5)6)46-25-47(29-21-33(42(7,8)9)38(50)34(22-29)43(10,11)12)27-48(26-46)30-23-35(44(13,14)15)39(51)36(24-30)45(16,17)18/h19-24,49-51H,25-27H2,1-18H3
InChIKeyBHZBZWWMAWBAKX-UHFFFAOYSA-N
MW700.06 g/mol
LogP11.29
Rot. Bonds3

About 4-[3,5-bis(3,5-ditert-butyl-4-hydroxyphenyl)-1,3,5-triazinan-1-yl]-2,6-ditert-butylphenol

4-[3,5-bis(3,5-ditert-butyl-4-hydroxyphenyl)-1,3,5-triazinan-1-yl]-2,6-ditert-butylphenol (PubChem CID 141047471) has the molecular formula C45H69N3O3 and a molecular weight of 700.06 g/mol. Its IUPAC name is 4-[3,5-bis(3,5-ditert-butyl-4-hydroxyphenyl)-1,3,5-triazinan-1-yl]-2,6-ditert-butylphenol.

Molecular Properties

Compound Name4-[3,5-bis(3,5-ditert-butyl-4-hydroxyphenyl)-1,3,5-triazinan-1-yl]-2,6-ditert-butylphenol
PubChem CID141047471
Molecular FormulaC45H69N3O3
Molecular Weight700.06 g/mol
Exact Mass699.53
IUPAC Name4-[3,5-bis(3,5-ditert-butyl-4-hydroxyphenyl)-1,3,5-triazinan-1-yl]-2,6-ditert-butylphenol
SMILESCC(C)(C)c1cc(N2CN(c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)CN(c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)C2)cc(C(C)(C)C)c1O
InChIInChI=1S/C45H69N3O3/c1-40(2,3)31-19-28(20-32(37(31)49)41(4,5)6)46-25-47(29-21-33(42(7,8)9)38(50)34(22-29)43(10,11)12)27-48(26-46)30-23-35(44(13,14)15)39(51)36(24-30)45(16,17)18/h19-24,49-51H,25-27H2,1-18H3
InChIKeyBHZBZWWMAWBAKX-UHFFFAOYSA-N
XLogP11.29
TPSA70.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.06
LogP ≤ 511.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3,5-bis(3,5-ditert-butyl-4-hydroxyphenyl)-1,3,5-triazinan-1-yl]-2,6-ditert-butylphenol?
The IUPAC name of 4-[3,5-bis(3,5-ditert-butyl-4-hydroxyphenyl)-1,3,5-triazinan-1-yl]-2,6-ditert-butylphenol (CID 141047471) is 4-[3,5-bis(3,5-ditert-butyl-4-hydroxyphenyl)-1,3,5-triazinan-1-yl]-2,6-ditert-butylphenol.
What is the SMILES notation for 4-[3,5-bis(3,5-ditert-butyl-4-hydroxyphenyl)-1,3,5-triazinan-1-yl]-2,6-ditert-butylphenol?
The canonical SMILES for 4-[3,5-bis(3,5-ditert-butyl-4-hydroxyphenyl)-1,3,5-triazinan-1-yl]-2,6-ditert-butylphenol is CC(C)(C)c1cc(N2CN(c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)CN(c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)C2)cc(C(C)(C)C)c1O.
What is the InChIKey of 4-[3,5-bis(3,5-ditert-butyl-4-hydroxyphenyl)-1,3,5-triazinan-1-yl]-2,6-ditert-butylphenol?
The InChIKey is BHZBZWWMAWBAKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H69N3O3/c1-40(2,3)31-19-28(20-32(37(31)49)41(4,5)6)46-25-47(29-21-33(42(7,8)9)38(50)34(22-29)43(10,11)12)27-48(26-46)30-23-35(44(13,14)15)39(51)36(24-30)45(16,17)18/h19-24,49-51H,25-27H2,1-18H3.
What are the key properties of 4-[3,5-bis(3,5-ditert-butyl-4-hydroxyphenyl)-1,3,5-triazinan-1-yl]-2,6-ditert-butylphenol?
4-[3,5-bis(3,5-ditert-butyl-4-hydroxyphenyl)-1,3,5-triazinan-1-yl]-2,6-ditert-butylphenol has a molecular weight of 700.06 g/mol, XLogP of 11.29, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-bis(3,5-ditert-butyl-4-hydroxyphenyl)-1,3,5-triazinan-1-yl]-2,6-ditert-butylphenol is sourced from PubChem (CID 141047471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).