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

C39H45N3O9 — CID 139779866

IUPAC2,4,6-tris[2,6-dimethoxy-4-(2-methylprop-2-enyl)phenoxy]-1,3,5-triazine
SMILESC=C(C)Cc1cc(OC)c(Oc2nc(Oc3c(OC)cc(CC(=C)C)cc3OC)nc(Oc3c(OC)cc(CC(=C)C)cc3OC)n2)c(OC)c1
InChIInChI=1S/C39H45N3O9/c1-22(2)13-25-16-28(43-7)34(29(17-25)44-8)49-37-40-38(50-35-30(45-9)18-26(14-23(3)4)19-31(35)46-10)42-39(41-37)51-36-32(47-11)20-27(15-24(5)6)21-33(36)48-12/h16-21H,1,3,5,13-15H2,2,4,6-12H3
InChIKeyVUNLGYPCEWWSFL-UHFFFAOYSA-N
MW699.80 g/mol
LogP8.66
Rot. Bonds18

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

2,4,6-tris[2,6-dimethoxy-4-(2-methylprop-2-enyl)phenoxy]-1,3,5-triazine (PubChem CID 139779866) has the molecular formula C39H45N3O9 and a molecular weight of 699.80 g/mol. Its IUPAC name is 2,4,6-tris[2,6-dimethoxy-4-(2-methylprop-2-enyl)phenoxy]-1,3,5-triazine.

Molecular Properties

Compound Name2,4,6-tris[2,6-dimethoxy-4-(2-methylprop-2-enyl)phenoxy]-1,3,5-triazine
PubChem CID139779866
Molecular FormulaC39H45N3O9
Molecular Weight699.80 g/mol
Exact Mass699.32
IUPAC Name2,4,6-tris[2,6-dimethoxy-4-(2-methylprop-2-enyl)phenoxy]-1,3,5-triazine
SMILESC=C(C)Cc1cc(OC)c(Oc2nc(Oc3c(OC)cc(CC(=C)C)cc3OC)nc(Oc3c(OC)cc(CC(=C)C)cc3OC)n2)c(OC)c1
InChIInChI=1S/C39H45N3O9/c1-22(2)13-25-16-28(43-7)34(29(17-25)44-8)49-37-40-38(50-35-30(45-9)18-26(14-23(3)4)19-31(35)46-10)42-39(41-37)51-36-32(47-11)20-27(15-24(5)6)21-33(36)48-12/h16-21H,1,3,5,13-15H2,2,4,6-12H3
InChIKeyVUNLGYPCEWWSFL-UHFFFAOYSA-N
XLogP8.66
TPSA121.74 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500699.80
LogP ≤ 58.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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[2,6-dimethoxy-4-(2-methylprop-2-enyl)phenoxy]-1,3,5-triazine?
The IUPAC name of 2,4,6-tris[2,6-dimethoxy-4-(2-methylprop-2-enyl)phenoxy]-1,3,5-triazine (CID 139779866) is 2,4,6-tris[2,6-dimethoxy-4-(2-methylprop-2-enyl)phenoxy]-1,3,5-triazine.
What is the SMILES notation for 2,4,6-tris[2,6-dimethoxy-4-(2-methylprop-2-enyl)phenoxy]-1,3,5-triazine?
The canonical SMILES for 2,4,6-tris[2,6-dimethoxy-4-(2-methylprop-2-enyl)phenoxy]-1,3,5-triazine is C=C(C)Cc1cc(OC)c(Oc2nc(Oc3c(OC)cc(CC(=C)C)cc3OC)nc(Oc3c(OC)cc(CC(=C)C)cc3OC)n2)c(OC)c1.
What is the InChIKey of 2,4,6-tris[2,6-dimethoxy-4-(2-methylprop-2-enyl)phenoxy]-1,3,5-triazine?
The InChIKey is VUNLGYPCEWWSFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45N3O9/c1-22(2)13-25-16-28(43-7)34(29(17-25)44-8)49-37-40-38(50-35-30(45-9)18-26(14-23(3)4)19-31(35)46-10)42-39(41-37)51-36-32(47-11)20-27(15-24(5)6)21-33(36)48-12/h16-21H,1,3,5,13-15H2,2,4,6-12H3.
What are the key properties of 2,4,6-tris[2,6-dimethoxy-4-(2-methylprop-2-enyl)phenoxy]-1,3,5-triazine?
2,4,6-tris[2,6-dimethoxy-4-(2-methylprop-2-enyl)phenoxy]-1,3,5-triazine has a molecular weight of 699.80 g/mol, XLogP of 8.66, 18 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tris[2,6-dimethoxy-4-(2-methylprop-2-enyl)phenoxy]-1,3,5-triazine is sourced from PubChem (CID 139779866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).