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

C36H39N3O3 — CID 139779893

IUPAC2-[4-methyl-2-(2-methylprop-1-enyl)phenoxy]-4,6-bis[4-methyl-2-(2-methylprop-2-enyl)phenoxy]-1,3,5-triazine
SMILESC=C(C)Cc1cc(C)ccc1Oc1nc(Oc2ccc(C)cc2C=C(C)C)nc(Oc2ccc(C)cc2CC(=C)C)n1
InChIInChI=1S/C36H39N3O3/c1-22(2)16-28-19-25(7)10-13-31(28)40-34-37-35(41-32-14-11-26(8)20-29(32)17-23(3)4)39-36(38-34)42-33-15-12-27(9)21-30(33)18-24(5)6/h10-15,18-21H,1,3,16-17H2,2,4-9H3
InChIKeyKELDVCBUTLBJDF-UHFFFAOYSA-N
MW561.73 g/mol
LogP9.83
Rot. Bonds11

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

2-[4-methyl-2-(2-methylprop-1-enyl)phenoxy]-4,6-bis[4-methyl-2-(2-methylprop-2-enyl)phenoxy]-1,3,5-triazine (PubChem CID 139779893) has the molecular formula C36H39N3O3 and a molecular weight of 561.73 g/mol. Its IUPAC name is 2-[4-methyl-2-(2-methylprop-1-enyl)phenoxy]-4,6-bis[4-methyl-2-(2-methylprop-2-enyl)phenoxy]-1,3,5-triazine.

Molecular Properties

Compound Name2-[4-methyl-2-(2-methylprop-1-enyl)phenoxy]-4,6-bis[4-methyl-2-(2-methylprop-2-enyl)phenoxy]-1,3,5-triazine
PubChem CID139779893
Molecular FormulaC36H39N3O3
Molecular Weight561.73 g/mol
Exact Mass561.30
IUPAC Name2-[4-methyl-2-(2-methylprop-1-enyl)phenoxy]-4,6-bis[4-methyl-2-(2-methylprop-2-enyl)phenoxy]-1,3,5-triazine
SMILESC=C(C)Cc1cc(C)ccc1Oc1nc(Oc2ccc(C)cc2C=C(C)C)nc(Oc2ccc(C)cc2CC(=C)C)n1
InChIInChI=1S/C36H39N3O3/c1-22(2)16-28-19-25(7)10-13-31(28)40-34-37-35(41-32-14-11-26(8)20-29(32)17-23(3)4)39-36(38-34)42-33-15-12-27(9)21-30(33)18-24(5)6/h10-15,18-21H,1,3,16-17H2,2,4-9H3
InChIKeyKELDVCBUTLBJDF-UHFFFAOYSA-N
XLogP9.83
TPSA66.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.73
LogP ≤ 59.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-methyl-2-(2-methylprop-1-enyl)phenoxy]-4,6-bis[4-methyl-2-(2-methylprop-2-enyl)phenoxy]-1,3,5-triazine?
The IUPAC name of 2-[4-methyl-2-(2-methylprop-1-enyl)phenoxy]-4,6-bis[4-methyl-2-(2-methylprop-2-enyl)phenoxy]-1,3,5-triazine (CID 139779893) is 2-[4-methyl-2-(2-methylprop-1-enyl)phenoxy]-4,6-bis[4-methyl-2-(2-methylprop-2-enyl)phenoxy]-1,3,5-triazine.
What is the SMILES notation for 2-[4-methyl-2-(2-methylprop-1-enyl)phenoxy]-4,6-bis[4-methyl-2-(2-methylprop-2-enyl)phenoxy]-1,3,5-triazine?
The canonical SMILES for 2-[4-methyl-2-(2-methylprop-1-enyl)phenoxy]-4,6-bis[4-methyl-2-(2-methylprop-2-enyl)phenoxy]-1,3,5-triazine is C=C(C)Cc1cc(C)ccc1Oc1nc(Oc2ccc(C)cc2C=C(C)C)nc(Oc2ccc(C)cc2CC(=C)C)n1.
What is the InChIKey of 2-[4-methyl-2-(2-methylprop-1-enyl)phenoxy]-4,6-bis[4-methyl-2-(2-methylprop-2-enyl)phenoxy]-1,3,5-triazine?
The InChIKey is KELDVCBUTLBJDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39N3O3/c1-22(2)16-28-19-25(7)10-13-31(28)40-34-37-35(41-32-14-11-26(8)20-29(32)17-23(3)4)39-36(38-34)42-33-15-12-27(9)21-30(33)18-24(5)6/h10-15,18-21H,1,3,16-17H2,2,4-9H3.
What are the key properties of 2-[4-methyl-2-(2-methylprop-1-enyl)phenoxy]-4,6-bis[4-methyl-2-(2-methylprop-2-enyl)phenoxy]-1,3,5-triazine?
2-[4-methyl-2-(2-methylprop-1-enyl)phenoxy]-4,6-bis[4-methyl-2-(2-methylprop-2-enyl)phenoxy]-1,3,5-triazine has a molecular weight of 561.73 g/mol, XLogP of 9.83, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-2-(2-methylprop-1-enyl)phenoxy]-4,6-bis[4-methyl-2-(2-methylprop-2-enyl)phenoxy]-1,3,5-triazine is sourced from PubChem (CID 139779893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).