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

C60H60O6 — CID 139065941

IUPAC1,3,5-trimethyl-2,4,6-tris(phenoxymethyl)benzene
SMILESCc1c(COc2ccccc2)c(C)c(COc2ccccc2)c(C)c1COc1ccccc1.Cc1c(COc2ccccc2)c(C)c(COc2ccccc2)c(C)c1COc1ccccc1
InChIInChI=1S/2C30H30O3/c2*1-22-28(19-31-25-13-7-4-8-14-25)23(2)30(21-33-27-17-11-6-12-18-27)24(3)29(22)20-32-26-15-9-5-10-16-26/h2*4-18H,19-21H2,1-3H3
InChIKeyOCFIIKPCZBRAEW-UHFFFAOYSA-N
MW877.13 g/mol
LogP14.70
Rot. Bonds18

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

1,3,5-trimethyl-2,4,6-tris(phenoxymethyl)benzene (PubChem CID 139065941) has the molecular formula C60H60O6 and a molecular weight of 877.13 g/mol. Its IUPAC name is 1,3,5-trimethyl-2,4,6-tris(phenoxymethyl)benzene.

Molecular Properties

Compound Name1,3,5-trimethyl-2,4,6-tris(phenoxymethyl)benzene
PubChem CID139065941
Molecular FormulaC60H60O6
Molecular Weight877.13 g/mol
Exact Mass876.44
IUPAC Name1,3,5-trimethyl-2,4,6-tris(phenoxymethyl)benzene
SMILESCc1c(COc2ccccc2)c(C)c(COc2ccccc2)c(C)c1COc1ccccc1.Cc1c(COc2ccccc2)c(C)c(COc2ccccc2)c(C)c1COc1ccccc1
InChIInChI=1S/2C30H30O3/c2*1-22-28(19-31-25-13-7-4-8-14-25)23(2)30(21-33-27-17-11-6-12-18-27)24(3)29(22)20-32-26-15-9-5-10-16-26/h2*4-18H,19-21H2,1-3H3
InChIKeyOCFIIKPCZBRAEW-UHFFFAOYSA-N
XLogP14.70
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500877.13
LogP ≤ 514.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[[3,5-bis[(4-benzoylphenoxy)methyl]-2,4,6-trimethylphenyl]methoxy]phenyl]-phenylmethanone
CID 101243710
1,3-difluoro-4-methyl-2-(phenoxymethyl)benzene
CID 174488029
1,3-dimethyl-5-(phenoxymethyl)benzene
CID 20649368
2-methyl-5-phenylmethoxypyrimidine
CID 59993103
3-ethyl-2-(phenoxymethyl)phenol
CID 174805070
5-methyl-2-(phenoxymethyl)pyridine
CID 123739450
1-methyl-2-[[2-(phenoxymethyl)phenyl]methoxy]benzene
CID 151703929
ethoxybenzene chloride
CID 21193593
3-bromo-4-methyl-5-(phenoxymethyl)pyridine
CID 57497997
5-[(2,6-dichlorophenyl)methoxy]-2-methylpyrimidine
CID 170608959
5-methyl-3-(phenoxymethyl)-1,2-oxazol-2-ium perchlorate
CID 135082180
phenoxymethylbenzene;tetradecane
CID 175006528

Frequently Asked Questions

What is the IUPAC name of 1,3,5-trimethyl-2,4,6-tris(phenoxymethyl)benzene?
The IUPAC name of 1,3,5-trimethyl-2,4,6-tris(phenoxymethyl)benzene (CID 139065941) is 1,3,5-trimethyl-2,4,6-tris(phenoxymethyl)benzene.
What is the SMILES notation for 1,3,5-trimethyl-2,4,6-tris(phenoxymethyl)benzene?
The canonical SMILES for 1,3,5-trimethyl-2,4,6-tris(phenoxymethyl)benzene is Cc1c(COc2ccccc2)c(C)c(COc2ccccc2)c(C)c1COc1ccccc1.Cc1c(COc2ccccc2)c(C)c(COc2ccccc2)c(C)c1COc1ccccc1.
What is the InChIKey of 1,3,5-trimethyl-2,4,6-tris(phenoxymethyl)benzene?
The InChIKey is OCFIIKPCZBRAEW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C30H30O3/c2*1-22-28(19-31-25-13-7-4-8-14-25)23(2)30(21-33-27-17-11-6-12-18-27)24(3)29(22)20-32-26-15-9-5-10-16-26/h2*4-18H,19-21H2,1-3H3.
What are the key properties of 1,3,5-trimethyl-2,4,6-tris(phenoxymethyl)benzene?
1,3,5-trimethyl-2,4,6-tris(phenoxymethyl)benzene has a molecular weight of 877.13 g/mol, XLogP of 14.70, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-trimethyl-2,4,6-tris(phenoxymethyl)benzene is sourced from PubChem (CID 139065941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).