3-tert-butyl-4-[[4-tert-butyl-6-(2-tert-butyl-4-hydroxyphenoxy)-1,3,5-triazin-2-yl]oxy]phenol

C27H35N3O4 — CID 158686361

IUPAC3-tert-butyl-4-[[4-tert-butyl-6-(2-tert-butyl-4-hydroxyphenoxy)-1,3,5-triazin-2-yl]oxy]phenol
SMILESCC(C)(C)c1nc(Oc2ccc(O)cc2C(C)(C)C)nc(Oc2ccc(O)cc2C(C)(C)C)n1
InChIInChI=1S/C27H35N3O4/c1-25(2,3)18-14-16(31)10-12-20(18)33-23-28-22(27(7,8)9)29-24(30-23)34-21-13-11-17(32)15-19(21)26(4,5)6/h10-15,31-32H,1-9H3
InChIKeyIFUFJSWBQJYKNG-UHFFFAOYSA-N
MW465.59 g/mol
LogP6.76
Rot. Bonds4

About 3-tert-butyl-4-[[4-tert-butyl-6-(2-tert-butyl-4-hydroxyphenoxy)-1,3,5-triazin-2-yl]oxy]phenol

3-tert-butyl-4-[[4-tert-butyl-6-(2-tert-butyl-4-hydroxyphenoxy)-1,3,5-triazin-2-yl]oxy]phenol (PubChem CID 158686361) has the molecular formula C27H35N3O4 and a molecular weight of 465.59 g/mol. Its IUPAC name is 3-tert-butyl-4-[[4-tert-butyl-6-(2-tert-butyl-4-hydroxyphenoxy)-1,3,5-triazin-2-yl]oxy]phenol.

Molecular Properties

Compound Name3-tert-butyl-4-[[4-tert-butyl-6-(2-tert-butyl-4-hydroxyphenoxy)-1,3,5-triazin-2-yl]oxy]phenol
PubChem CID158686361
Molecular FormulaC27H35N3O4
Molecular Weight465.59 g/mol
Exact Mass465.26
IUPAC Name3-tert-butyl-4-[[4-tert-butyl-6-(2-tert-butyl-4-hydroxyphenoxy)-1,3,5-triazin-2-yl]oxy]phenol
SMILESCC(C)(C)c1nc(Oc2ccc(O)cc2C(C)(C)C)nc(Oc2ccc(O)cc2C(C)(C)C)n1
InChIInChI=1S/C27H35N3O4/c1-25(2,3)18-14-16(31)10-12-20(18)33-23-28-22(27(7,8)9)29-24(30-23)34-21-13-11-17(32)15-19(21)26(4,5)6/h10-15,31-32H,1-9H3
InChIKeyIFUFJSWBQJYKNG-UHFFFAOYSA-N
XLogP6.76
TPSA97.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.59
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4-[[4-tert-butyl-6-(2-tert-butyl-4-hydroxyphenoxy)-1,3,5-triazin-2-yl]oxy]phenol?
The IUPAC name of 3-tert-butyl-4-[[4-tert-butyl-6-(2-tert-butyl-4-hydroxyphenoxy)-1,3,5-triazin-2-yl]oxy]phenol (CID 158686361) is 3-tert-butyl-4-[[4-tert-butyl-6-(2-tert-butyl-4-hydroxyphenoxy)-1,3,5-triazin-2-yl]oxy]phenol.
What is the SMILES notation for 3-tert-butyl-4-[[4-tert-butyl-6-(2-tert-butyl-4-hydroxyphenoxy)-1,3,5-triazin-2-yl]oxy]phenol?
The canonical SMILES for 3-tert-butyl-4-[[4-tert-butyl-6-(2-tert-butyl-4-hydroxyphenoxy)-1,3,5-triazin-2-yl]oxy]phenol is CC(C)(C)c1nc(Oc2ccc(O)cc2C(C)(C)C)nc(Oc2ccc(O)cc2C(C)(C)C)n1.
What is the InChIKey of 3-tert-butyl-4-[[4-tert-butyl-6-(2-tert-butyl-4-hydroxyphenoxy)-1,3,5-triazin-2-yl]oxy]phenol?
The InChIKey is IFUFJSWBQJYKNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O4/c1-25(2,3)18-14-16(31)10-12-20(18)33-23-28-22(27(7,8)9)29-24(30-23)34-21-13-11-17(32)15-19(21)26(4,5)6/h10-15,31-32H,1-9H3.
What are the key properties of 3-tert-butyl-4-[[4-tert-butyl-6-(2-tert-butyl-4-hydroxyphenoxy)-1,3,5-triazin-2-yl]oxy]phenol?
3-tert-butyl-4-[[4-tert-butyl-6-(2-tert-butyl-4-hydroxyphenoxy)-1,3,5-triazin-2-yl]oxy]phenol has a molecular weight of 465.59 g/mol, XLogP of 6.76, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4-[[4-tert-butyl-6-(2-tert-butyl-4-hydroxyphenoxy)-1,3,5-triazin-2-yl]oxy]phenol is sourced from PubChem (CID 158686361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).