2,6-ditert-butyl-4-[1-[4-[1-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-1,3,5-triazin-2-yl]ethyl]phenol

C35H51N3O2 — CID 19920810

IUPAC2,6-ditert-butyl-4-[1-[4-[1-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-1,3,5-triazin-2-yl]ethyl]phenol
SMILESCC(c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)c1ncnc(C(C)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)n1
InChIInChI=1S/C35H51N3O2/c1-20(22-15-24(32(3,4)5)28(39)25(16-22)33(6,7)8)30-36-19-37-31(38-30)21(2)23-17-26(34(9,10)11)29(40)27(18-23)35(12,13)14/h15-21,39-40H,1-14H3
InChIKeyQQAKYYLFUHAFHB-UHFFFAOYSA-N
MW545.81 g/mol
LogP8.78
Rot. Bonds4

About 2,6-ditert-butyl-4-[1-[4-[1-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-1,3,5-triazin-2-yl]ethyl]phenol

2,6-ditert-butyl-4-[1-[4-[1-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-1,3,5-triazin-2-yl]ethyl]phenol (PubChem CID 19920810) has the molecular formula C35H51N3O2 and a molecular weight of 545.81 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[1-[4-[1-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-1,3,5-triazin-2-yl]ethyl]phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[1-[4-[1-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-1,3,5-triazin-2-yl]ethyl]phenol
PubChem CID19920810
Molecular FormulaC35H51N3O2
Molecular Weight545.81 g/mol
Exact Mass545.40
IUPAC Name2,6-ditert-butyl-4-[1-[4-[1-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-1,3,5-triazin-2-yl]ethyl]phenol
SMILESCC(c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)c1ncnc(C(C)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)n1
InChIInChI=1S/C35H51N3O2/c1-20(22-15-24(32(3,4)5)28(39)25(16-22)33(6,7)8)30-36-19-37-31(38-30)21(2)23-17-26(34(9,10)11)29(40)27(18-23)35(12,13)14/h15-21,39-40H,1-14H3
InChIKeyQQAKYYLFUHAFHB-UHFFFAOYSA-N
XLogP8.78
TPSA79.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.81
LogP ≤ 58.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[1-[4-[1-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-1,3,5-triazin-2-yl]ethyl]phenol?
The IUPAC name of 2,6-ditert-butyl-4-[1-[4-[1-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-1,3,5-triazin-2-yl]ethyl]phenol (CID 19920810) is 2,6-ditert-butyl-4-[1-[4-[1-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-1,3,5-triazin-2-yl]ethyl]phenol.
What is the SMILES notation for 2,6-ditert-butyl-4-[1-[4-[1-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-1,3,5-triazin-2-yl]ethyl]phenol?
The canonical SMILES for 2,6-ditert-butyl-4-[1-[4-[1-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-1,3,5-triazin-2-yl]ethyl]phenol is CC(c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)c1ncnc(C(C)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)n1.
What is the InChIKey of 2,6-ditert-butyl-4-[1-[4-[1-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-1,3,5-triazin-2-yl]ethyl]phenol?
The InChIKey is QQAKYYLFUHAFHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H51N3O2/c1-20(22-15-24(32(3,4)5)28(39)25(16-22)33(6,7)8)30-36-19-37-31(38-30)21(2)23-17-26(34(9,10)11)29(40)27(18-23)35(12,13)14/h15-21,39-40H,1-14H3.
What are the key properties of 2,6-ditert-butyl-4-[1-[4-[1-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-1,3,5-triazin-2-yl]ethyl]phenol?
2,6-ditert-butyl-4-[1-[4-[1-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-1,3,5-triazin-2-yl]ethyl]phenol has a molecular weight of 545.81 g/mol, XLogP of 8.78, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[1-[4-[1-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-1,3,5-triazin-2-yl]ethyl]phenol is sourced from PubChem (CID 19920810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).