2,4,6-tris(3,5-ditert-butylphenoxy)-1,3,5-triazine

C45H63N3O3 — CID 57137559

IUPAC2,4,6-tris(3,5-ditert-butylphenoxy)-1,3,5-triazine
SMILESCC(C)(C)c1cc(Oc2nc(Oc3cc(C(C)(C)C)cc(C(C)(C)C)c3)nc(Oc3cc(C(C)(C)C)cc(C(C)(C)C)c3)n2)cc(C(C)(C)C)c1
InChIInChI=1S/C45H63N3O3/c1-40(2,3)28-19-29(41(4,5)6)23-34(22-28)49-37-46-38(50-35-24-30(42(7,8)9)20-31(25-35)43(10,11)12)48-39(47-37)51-36-26-32(44(13,14)15)21-33(27-36)45(16,17)18/h19-27H,1-18H3
InChIKeyBZHJSQVYTIOBIX-UHFFFAOYSA-N
MW694.02 g/mol
LogP13.03
Rot. Bonds6

About 2,4,6-tris(3,5-ditert-butylphenoxy)-1,3,5-triazine

2,4,6-tris(3,5-ditert-butylphenoxy)-1,3,5-triazine (PubChem CID 57137559) has the molecular formula C45H63N3O3 and a molecular weight of 694.02 g/mol. Its IUPAC name is 2,4,6-tris(3,5-ditert-butylphenoxy)-1,3,5-triazine.

Molecular Properties

Compound Name2,4,6-tris(3,5-ditert-butylphenoxy)-1,3,5-triazine
PubChem CID57137559
Molecular FormulaC45H63N3O3
Molecular Weight694.02 g/mol
Exact Mass693.49
IUPAC Name2,4,6-tris(3,5-ditert-butylphenoxy)-1,3,5-triazine
SMILESCC(C)(C)c1cc(Oc2nc(Oc3cc(C(C)(C)C)cc(C(C)(C)C)c3)nc(Oc3cc(C(C)(C)C)cc(C(C)(C)C)c3)n2)cc(C(C)(C)C)c1
InChIInChI=1S/C45H63N3O3/c1-40(2,3)28-19-29(41(4,5)6)23-34(22-28)49-37-46-38(50-35-24-30(42(7,8)9)20-31(25-35)43(10,11)12)48-39(47-37)51-36-26-32(44(13,14)15)21-33(27-36)45(16,17)18/h19-27H,1-18H3
InChIKeyBZHJSQVYTIOBIX-UHFFFAOYSA-N
XLogP13.03
TPSA66.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.02
LogP ≤ 513.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,4,6-tris(3,5-ditert-butylphenoxy)-1,3,5-triazine?
The IUPAC name of 2,4,6-tris(3,5-ditert-butylphenoxy)-1,3,5-triazine (CID 57137559) is 2,4,6-tris(3,5-ditert-butylphenoxy)-1,3,5-triazine.
What is the SMILES notation for 2,4,6-tris(3,5-ditert-butylphenoxy)-1,3,5-triazine?
The canonical SMILES for 2,4,6-tris(3,5-ditert-butylphenoxy)-1,3,5-triazine is CC(C)(C)c1cc(Oc2nc(Oc3cc(C(C)(C)C)cc(C(C)(C)C)c3)nc(Oc3cc(C(C)(C)C)cc(C(C)(C)C)c3)n2)cc(C(C)(C)C)c1.
What is the InChIKey of 2,4,6-tris(3,5-ditert-butylphenoxy)-1,3,5-triazine?
The InChIKey is BZHJSQVYTIOBIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H63N3O3/c1-40(2,3)28-19-29(41(4,5)6)23-34(22-28)49-37-46-38(50-35-24-30(42(7,8)9)20-31(25-35)43(10,11)12)48-39(47-37)51-36-26-32(44(13,14)15)21-33(27-36)45(16,17)18/h19-27H,1-18H3.
What are the key properties of 2,4,6-tris(3,5-ditert-butylphenoxy)-1,3,5-triazine?
2,4,6-tris(3,5-ditert-butylphenoxy)-1,3,5-triazine has a molecular weight of 694.02 g/mol, XLogP of 13.03, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tris(3,5-ditert-butylphenoxy)-1,3,5-triazine is sourced from PubChem (CID 57137559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).