2,4,6-tris[2-methoxy-6-(2-methylprop-2-enyl)phenoxy]-1,3,5-triazine

C36H39N3O6 — CID 139779861

IUPAC2,4,6-tris[2-methoxy-6-(2-methylprop-2-enyl)phenoxy]-1,3,5-triazine
SMILESC=C(C)Cc1cccc(OC)c1Oc1nc(Oc2c(CC(=C)C)cccc2OC)nc(Oc2c(CC(=C)C)cccc2OC)n1
InChIInChI=1S/C36H39N3O6/c1-22(2)19-25-13-10-16-28(40-7)31(25)43-34-37-35(44-32-26(20-23(3)4)14-11-17-29(32)41-8)39-36(38-34)45-33-27(21-24(5)6)15-12-18-30(33)42-9/h10-18H,1,3,5,19-21H2,2,4,6-9H3
InChIKeyAINZBXVCXNELQM-UHFFFAOYSA-N
MW609.72 g/mol
LogP8.63
Rot. Bonds15

About 2,4,6-tris[2-methoxy-6-(2-methylprop-2-enyl)phenoxy]-1,3,5-triazine

2,4,6-tris[2-methoxy-6-(2-methylprop-2-enyl)phenoxy]-1,3,5-triazine (PubChem CID 139779861) has the molecular formula C36H39N3O6 and a molecular weight of 609.72 g/mol. Its IUPAC name is 2,4,6-tris[2-methoxy-6-(2-methylprop-2-enyl)phenoxy]-1,3,5-triazine.

Molecular Properties

Compound Name2,4,6-tris[2-methoxy-6-(2-methylprop-2-enyl)phenoxy]-1,3,5-triazine
PubChem CID139779861
Molecular FormulaC36H39N3O6
Molecular Weight609.72 g/mol
Exact Mass609.28
IUPAC Name2,4,6-tris[2-methoxy-6-(2-methylprop-2-enyl)phenoxy]-1,3,5-triazine
SMILESC=C(C)Cc1cccc(OC)c1Oc1nc(Oc2c(CC(=C)C)cccc2OC)nc(Oc2c(CC(=C)C)cccc2OC)n1
InChIInChI=1S/C36H39N3O6/c1-22(2)19-25-13-10-16-28(40-7)31(25)43-34-37-35(44-32-26(20-23(3)4)14-11-17-29(32)41-8)39-36(38-34)45-33-27(21-24(5)6)15-12-18-30(33)42-9/h10-18H,1,3,5,19-21H2,2,4,6-9H3
InChIKeyAINZBXVCXNELQM-UHFFFAOYSA-N
XLogP8.63
TPSA94.05 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.72
LogP ≤ 58.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4,6-tris[2-methoxy-6-(2-methylprop-2-enyl)phenoxy]-1,3,5-triazine?
The IUPAC name of 2,4,6-tris[2-methoxy-6-(2-methylprop-2-enyl)phenoxy]-1,3,5-triazine (CID 139779861) is 2,4,6-tris[2-methoxy-6-(2-methylprop-2-enyl)phenoxy]-1,3,5-triazine.
What is the SMILES notation for 2,4,6-tris[2-methoxy-6-(2-methylprop-2-enyl)phenoxy]-1,3,5-triazine?
The canonical SMILES for 2,4,6-tris[2-methoxy-6-(2-methylprop-2-enyl)phenoxy]-1,3,5-triazine is C=C(C)Cc1cccc(OC)c1Oc1nc(Oc2c(CC(=C)C)cccc2OC)nc(Oc2c(CC(=C)C)cccc2OC)n1.
What is the InChIKey of 2,4,6-tris[2-methoxy-6-(2-methylprop-2-enyl)phenoxy]-1,3,5-triazine?
The InChIKey is AINZBXVCXNELQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39N3O6/c1-22(2)19-25-13-10-16-28(40-7)31(25)43-34-37-35(44-32-26(20-23(3)4)14-11-17-29(32)41-8)39-36(38-34)45-33-27(21-24(5)6)15-12-18-30(33)42-9/h10-18H,1,3,5,19-21H2,2,4,6-9H3.
What are the key properties of 2,4,6-tris[2-methoxy-6-(2-methylprop-2-enyl)phenoxy]-1,3,5-triazine?
2,4,6-tris[2-methoxy-6-(2-methylprop-2-enyl)phenoxy]-1,3,5-triazine has a molecular weight of 609.72 g/mol, XLogP of 8.63, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tris[2-methoxy-6-(2-methylprop-2-enyl)phenoxy]-1,3,5-triazine is sourced from PubChem (CID 139779861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).