1,3,5-triethyl-2,4,6-tris(phenoxymethyl)benzene

C66H72O6 — CID 139146348

IUPAC1,3,5-triethyl-2,4,6-tris(phenoxymethyl)benzene
SMILESCCc1c(COc2ccccc2)c(CC)c(COc2ccccc2)c(CC)c1COc1ccccc1.CCc1c(COc2ccccc2)c(CC)c(COc2ccccc2)c(CC)c1COc1ccccc1
InChIInChI=1S/2C33H36O3/c2*1-4-28-31(22-34-25-16-10-7-11-17-25)29(5-2)33(24-36-27-20-14-9-15-21-27)30(6-3)32(28)23-35-26-18-12-8-13-19-26/h2*7-21H,4-6,22-24H2,1-3H3
InChIKeyHGKPBRPGLPYPEZ-UHFFFAOYSA-N
MW961.30 g/mol
LogP16.22
Rot. Bonds24

About 1,3,5-triethyl-2,4,6-tris(phenoxymethyl)benzene

1,3,5-triethyl-2,4,6-tris(phenoxymethyl)benzene (PubChem CID 139146348) has the molecular formula C66H72O6 and a molecular weight of 961.30 g/mol. Its IUPAC name is 1,3,5-triethyl-2,4,6-tris(phenoxymethyl)benzene.

Molecular Properties

Compound Name1,3,5-triethyl-2,4,6-tris(phenoxymethyl)benzene
PubChem CID139146348
Molecular FormulaC66H72O6
Molecular Weight961.30 g/mol
Exact Mass960.53
IUPAC Name1,3,5-triethyl-2,4,6-tris(phenoxymethyl)benzene
SMILESCCc1c(COc2ccccc2)c(CC)c(COc2ccccc2)c(CC)c1COc1ccccc1.CCc1c(COc2ccccc2)c(CC)c(COc2ccccc2)c(CC)c1COc1ccccc1
InChIInChI=1S/2C33H36O3/c2*1-4-28-31(22-34-25-16-10-7-11-17-25)29(5-2)33(24-36-27-20-14-9-15-21-27)30(6-3)32(28)23-35-26-18-12-8-13-19-26/h2*7-21H,4-6,22-24H2,1-3H3
InChIKeyHGKPBRPGLPYPEZ-UHFFFAOYSA-N
XLogP16.22
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500961.30
LogP ≤ 516.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,3,5-triethyl-2,4,6-tris(phenoxymethyl)benzene?
The IUPAC name of 1,3,5-triethyl-2,4,6-tris(phenoxymethyl)benzene (CID 139146348) is 1,3,5-triethyl-2,4,6-tris(phenoxymethyl)benzene.
What is the SMILES notation for 1,3,5-triethyl-2,4,6-tris(phenoxymethyl)benzene?
The canonical SMILES for 1,3,5-triethyl-2,4,6-tris(phenoxymethyl)benzene is CCc1c(COc2ccccc2)c(CC)c(COc2ccccc2)c(CC)c1COc1ccccc1.CCc1c(COc2ccccc2)c(CC)c(COc2ccccc2)c(CC)c1COc1ccccc1.
What is the InChIKey of 1,3,5-triethyl-2,4,6-tris(phenoxymethyl)benzene?
The InChIKey is HGKPBRPGLPYPEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C33H36O3/c2*1-4-28-31(22-34-25-16-10-7-11-17-25)29(5-2)33(24-36-27-20-14-9-15-21-27)30(6-3)32(28)23-35-26-18-12-8-13-19-26/h2*7-21H,4-6,22-24H2,1-3H3.
What are the key properties of 1,3,5-triethyl-2,4,6-tris(phenoxymethyl)benzene?
1,3,5-triethyl-2,4,6-tris(phenoxymethyl)benzene has a molecular weight of 961.30 g/mol, XLogP of 16.22, 24 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-triethyl-2,4,6-tris(phenoxymethyl)benzene is sourced from PubChem (CID 139146348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).