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

C39H45N3O3 — CID 139779860

IUPAC2,4,6-tris[2-ethyl-6-(2-methylprop-2-enyl)phenoxy]-1,3,5-triazine
SMILESC=C(C)Cc1cccc(CC)c1Oc1nc(Oc2c(CC)cccc2CC(=C)C)nc(Oc2c(CC)cccc2CC(=C)C)n1
InChIInChI=1S/C39H45N3O3/c1-10-28-16-13-19-31(22-25(4)5)34(28)43-37-40-38(44-35-29(11-2)17-14-20-32(35)23-26(6)7)42-39(41-37)45-36-30(12-3)18-15-21-33(36)24-27(8)9/h13-21H,4,6,8,10-12,22-24H2,1-3,5,7,9H3
InChIKeyVHWUYHWQZLVKNP-UHFFFAOYSA-N
MW603.81 g/mol
LogP10.29
Rot. Bonds15

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

2,4,6-tris[2-ethyl-6-(2-methylprop-2-enyl)phenoxy]-1,3,5-triazine (PubChem CID 139779860) has the molecular formula C39H45N3O3 and a molecular weight of 603.81 g/mol. Its IUPAC name is 2,4,6-tris[2-ethyl-6-(2-methylprop-2-enyl)phenoxy]-1,3,5-triazine.

Molecular Properties

Compound Name2,4,6-tris[2-ethyl-6-(2-methylprop-2-enyl)phenoxy]-1,3,5-triazine
PubChem CID139779860
Molecular FormulaC39H45N3O3
Molecular Weight603.81 g/mol
Exact Mass603.35
IUPAC Name2,4,6-tris[2-ethyl-6-(2-methylprop-2-enyl)phenoxy]-1,3,5-triazine
SMILESC=C(C)Cc1cccc(CC)c1Oc1nc(Oc2c(CC)cccc2CC(=C)C)nc(Oc2c(CC)cccc2CC(=C)C)n1
InChIInChI=1S/C39H45N3O3/c1-10-28-16-13-19-31(22-25(4)5)34(28)43-37-40-38(44-35-29(11-2)17-14-20-32(35)23-26(6)7)42-39(41-37)45-36-30(12-3)18-15-21-33(36)24-27(8)9/h13-21H,4,6,8,10-12,22-24H2,1-3,5,7,9H3
InChIKeyVHWUYHWQZLVKNP-UHFFFAOYSA-N
XLogP10.29
TPSA66.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.81
LogP ≤ 510.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,4,6-tris[2-methoxy-6-(2-methylprop-2-enyl)phenoxy]-1,3,5-triazine
CID 139779861
2-[2,6-bis(3-methylbut-3-enyl)phenoxy]-1,3-bis(3-methylbut-3-enyl)benzene
CID 69442758
1-ethylnaphthalene;N-prop-1-en-2-ylprop-1-en-2-amine
CID 142138952
(2,6-diethylphenyl) acetate
CID 23273842
8-(2-methylprop-2-enyl)quinoline
CID 142452195
2,4-bis[4-methoxy-2-(2-methylprop-2-enyl)phenoxy]-6-phenoxy-1,3,5-triazine
CID 139779883
azane;1-ethylnaphthalene
CID 19048185
sodium;1-ethylnaphthalene;hydride
CID 174300793
3-ethyl-2-phenoxyphenol
CID 66865882
N-[2-(2-methylprop-2-enyl)phenyl]acetamide
CID 102600118
1,2-diethylbenzene;2-methylidenepropanedioic acid
CID 174498870
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

Frequently Asked Questions

What is the IUPAC name of 2,4,6-tris[2-ethyl-6-(2-methylprop-2-enyl)phenoxy]-1,3,5-triazine?
The IUPAC name of 2,4,6-tris[2-ethyl-6-(2-methylprop-2-enyl)phenoxy]-1,3,5-triazine (CID 139779860) is 2,4,6-tris[2-ethyl-6-(2-methylprop-2-enyl)phenoxy]-1,3,5-triazine.
What is the SMILES notation for 2,4,6-tris[2-ethyl-6-(2-methylprop-2-enyl)phenoxy]-1,3,5-triazine?
The canonical SMILES for 2,4,6-tris[2-ethyl-6-(2-methylprop-2-enyl)phenoxy]-1,3,5-triazine is C=C(C)Cc1cccc(CC)c1Oc1nc(Oc2c(CC)cccc2CC(=C)C)nc(Oc2c(CC)cccc2CC(=C)C)n1.
What is the InChIKey of 2,4,6-tris[2-ethyl-6-(2-methylprop-2-enyl)phenoxy]-1,3,5-triazine?
The InChIKey is VHWUYHWQZLVKNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45N3O3/c1-10-28-16-13-19-31(22-25(4)5)34(28)43-37-40-38(44-35-29(11-2)17-14-20-32(35)23-26(6)7)42-39(41-37)45-36-30(12-3)18-15-21-33(36)24-27(8)9/h13-21H,4,6,8,10-12,22-24H2,1-3,5,7,9H3.
What are the key properties of 2,4,6-tris[2-ethyl-6-(2-methylprop-2-enyl)phenoxy]-1,3,5-triazine?
2,4,6-tris[2-ethyl-6-(2-methylprop-2-enyl)phenoxy]-1,3,5-triazine has a molecular weight of 603.81 g/mol, XLogP of 10.29, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tris[2-ethyl-6-(2-methylprop-2-enyl)phenoxy]-1,3,5-triazine is sourced from PubChem (CID 139779860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).