2-[4-(2-ethylhexoxy)-2-methylphenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine

C42H41N3O — CID 58830701

IUPAC2-[4-(2-ethylhexoxy)-2-methylphenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
SMILESCCCCC(CC)COc1ccc(-c2nc(-c3ccc(-c4ccccc4)cc3)nc(-c3ccc(-c4ccccc4)cc3)n2)c(C)c1
InChIInChI=1S/C42H41N3O/c1-4-6-13-31(5-2)29-46-38-26-27-39(30(3)28-38)42-44-40(36-22-18-34(19-23-36)32-14-9-7-10-15-32)43-41(45-42)37-24-20-35(21-25-37)33-16-11-8-12-17-33/h7-12,14-28,31H,4-6,13,29H2,1-3H3
InChIKeyLSMMKSZSGVHYSW-UHFFFAOYSA-N
MW603.81 g/mol
LogP11.11
Rot. Bonds12

About 2-[4-(2-ethylhexoxy)-2-methylphenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine

2-[4-(2-ethylhexoxy)-2-methylphenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine (PubChem CID 58830701) has the molecular formula C42H41N3O and a molecular weight of 603.81 g/mol. Its IUPAC name is 2-[4-(2-ethylhexoxy)-2-methylphenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-[4-(2-ethylhexoxy)-2-methylphenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
PubChem CID58830701
Molecular FormulaC42H41N3O
Molecular Weight603.81 g/mol
Exact Mass603.32
IUPAC Name2-[4-(2-ethylhexoxy)-2-methylphenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
SMILESCCCCC(CC)COc1ccc(-c2nc(-c3ccc(-c4ccccc4)cc3)nc(-c3ccc(-c4ccccc4)cc3)n2)c(C)c1
InChIInChI=1S/C42H41N3O/c1-4-6-13-31(5-2)29-46-38-26-27-39(30(3)28-38)42-44-40(36-22-18-34(19-23-36)32-14-9-7-10-15-32)43-41(45-42)37-24-20-35(21-25-37)33-16-11-8-12-17-33/h7-12,14-28,31H,4-6,13,29H2,1-3H3
InChIKeyLSMMKSZSGVHYSW-UHFFFAOYSA-N
XLogP11.11
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.81
LogP ≤ 511.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[4-(2-ethylhexoxy)-2-methylphenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(2-ethylhexoxy)-2-[4-[4-(2-ethylhexoxy)-2-hydroxyphenyl]-6-[4-(2-ethylhexoxy)phenyl]-1,3,5-triazin-2-yl]phenol
CID 137127599
4-[4,6-bis[4-(2-ethylhexoxy)phenyl]-1,3,5-triazin-2-yl]benzene-1,3-diol
CID 135563262
2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-(3-ethoxy-2-hydroxypropoxy)phenol;2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-[3-(2-ethylbutoxy)-2-hydroxypropoxy]phenol;2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-ethoxyphenol;5-(2-ethylhexoxy)-2-[4-[4-(2-ethylhexoxy)-2-hydroxyphenyl]-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]phenol
CID 160667024
5-[(2S)-2-ethylhexoxy]-2-[4-[3-[(2S)-2-ethylhexoxy]-5-hydroxyphenyl]-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]phenol
CID 137066045
2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-[(2S)-3-[(2R)-2-ethylhexoxy]-2-hydroxypropoxy]phenol
CID 137157412
5-dodecoxy-2-(2-phenyl-6-pyren-1-ylpyrimidin-4-yl)phenol;5-dodecoxy-2-(6-phenyl-2-pyren-1-ylpyrimidin-4-yl)phenol;5-(2-ethylhexoxy)-2-(6-phenyl-2-pyren-1-ylpyrimidin-4-yl)phenol
CID 165109043
N-[7-[4-[4,6-bis[4-(2-ethylhexoxy)-2-hydroxyphenyl]-1,3,5-triazin-2-yl]phenoxy]heptyl]-2-hydroxybenzamide
CID 175959954
methyl 2-[[4-[4-[4-[2-acetyloxy-3-(2-ethylhexoxy)propoxy]-2-hydroxyphenyl]-6-phenyl-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]methyl]-3-(2-ethylhexoxy)propanoate
CID 136628607
2-[4,6-bis(4-hexoxynaphthalen-1-yl)-1,3,5-triazin-2-yl]-5-hexoxyphenol;2-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)-5-(2-ethylhexoxy)phenol;2-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)-5-hexoxyphenol
CID 159852264
1,4-bis[(2S)-2-ethylhexoxy]benzene
CID 67003802
lithium benzoyl-[4-(2-ethylhexoxy)-2-methylphenyl]phosphanide
CID 141016907
4-(2-ethylhexoxy)-2-fluoro-1-methylbenzene
CID 107171247

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-ethylhexoxy)-2-methylphenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine?
The IUPAC name of 2-[4-(2-ethylhexoxy)-2-methylphenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine (CID 58830701) is 2-[4-(2-ethylhexoxy)-2-methylphenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine.
What is the SMILES notation for 2-[4-(2-ethylhexoxy)-2-methylphenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine?
The canonical SMILES for 2-[4-(2-ethylhexoxy)-2-methylphenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine is CCCCC(CC)COc1ccc(-c2nc(-c3ccc(-c4ccccc4)cc3)nc(-c3ccc(-c4ccccc4)cc3)n2)c(C)c1.
What is the InChIKey of 2-[4-(2-ethylhexoxy)-2-methylphenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine?
The InChIKey is LSMMKSZSGVHYSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H41N3O/c1-4-6-13-31(5-2)29-46-38-26-27-39(30(3)28-38)42-44-40(36-22-18-34(19-23-36)32-14-9-7-10-15-32)43-41(45-42)37-24-20-35(21-25-37)33-16-11-8-12-17-33/h7-12,14-28,31H,4-6,13,29H2,1-3H3.
What are the key properties of 2-[4-(2-ethylhexoxy)-2-methylphenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine?
2-[4-(2-ethylhexoxy)-2-methylphenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine has a molecular weight of 603.81 g/mol, XLogP of 11.11, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-ethylhexoxy)-2-methylphenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 58830701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).