4-[4,6-bis[4-(2-ethylhexoxy)phenyl]-1,3,5-triazin-2-yl]benzene-1,3-diol

C37H47N3O4 — CID 135563262

IUPAC4-[4,6-bis[4-(2-ethylhexoxy)phenyl]-1,3,5-triazin-2-yl]benzene-1,3-diol
SMILESCCCCC(CC)COc1ccc(-c2nc(-c3ccc(OCC(CC)CCCC)cc3)nc(-c3ccc(O)cc3O)n2)cc1
InChIInChI=1S/C37H47N3O4/c1-5-9-11-26(7-3)24-43-31-18-13-28(14-19-31)35-38-36(40-37(39-35)33-22-17-30(41)23-34(33)42)29-15-20-32(21-16-29)44-25-27(8-4)12-10-6-2/h13-23,26-27,41-42H,5-12,24-25H2,1-4H3
InChIKeyRLMODPKLBPDGGO-UHFFFAOYSA-N
MW597.80 g/mol
LogP9.47
Rot. Bonds17

About 4-[4,6-bis[4-(2-ethylhexoxy)phenyl]-1,3,5-triazin-2-yl]benzene-1,3-diol

4-[4,6-bis[4-(2-ethylhexoxy)phenyl]-1,3,5-triazin-2-yl]benzene-1,3-diol (PubChem CID 135563262) has the molecular formula C37H47N3O4 and a molecular weight of 597.80 g/mol. Its IUPAC name is 4-[4,6-bis[4-(2-ethylhexoxy)phenyl]-1,3,5-triazin-2-yl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[4,6-bis[4-(2-ethylhexoxy)phenyl]-1,3,5-triazin-2-yl]benzene-1,3-diol
PubChem CID135563262
Molecular FormulaC37H47N3O4
Molecular Weight597.80 g/mol
Exact Mass597.36
IUPAC Name4-[4,6-bis[4-(2-ethylhexoxy)phenyl]-1,3,5-triazin-2-yl]benzene-1,3-diol
SMILESCCCCC(CC)COc1ccc(-c2nc(-c3ccc(OCC(CC)CCCC)cc3)nc(-c3ccc(O)cc3O)n2)cc1
InChIInChI=1S/C37H47N3O4/c1-5-9-11-26(7-3)24-43-31-18-13-28(14-19-31)35-38-36(40-37(39-35)33-22-17-30(41)23-34(33)42)29-15-20-32(21-16-29)44-25-27(8-4)12-10-6-2/h13-23,26-27,41-42H,5-12,24-25H2,1-4H3
InChIKeyRLMODPKLBPDGGO-UHFFFAOYSA-N
XLogP9.47
TPSA97.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.80
LogP ≤ 59.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[4,6-bis[4-(2-ethylhexoxy)phenyl]-1,3,5-triazin-2-yl]benzene-1,3-diol 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
5-[(2S)-2-ethylhexoxy]-2-[4-[3-[(2S)-2-ethylhexoxy]-5-hydroxyphenyl]-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]phenol
CID 137066045
N-[7-[4-[4,6-bis[4-(2-ethylhexoxy)-2-hydroxyphenyl]-1,3,5-triazin-2-yl]phenoxy]heptyl]-2-hydroxybenzamide
CID 175959954
2-[4-(2-ethylhexoxy)-2-methylphenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 58830701
4-[4-anthracen-9-yl-6-(2-ethylhexoxy)-1,3,5-triazin-2-yl]benzene-1,3-diol
CID 164768801
1,4-bis[(2S)-2-ethylhexoxy]benzene
CID 67003802
5-ethoxy-2-[4-(2-ethylhexoxy)-6-phenanthren-9-yl-1,3,5-triazin-2-yl]phenol
CID 164768338
2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-[(2S)-3-[(2R)-2-ethylhexoxy]-2-hydroxypropoxy]phenol
CID 137157412
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
3,4-bis(2-ethylhexoxy)-2-[4-(2-hydroxyphenyl)-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]phenol
CID 175688777
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
2-[4-(2-ethylhexoxy)-6-naphtho[2,3-b][1]benzofuran-2-yl-1,3,5-triazin-2-yl]phenol
CID 164768879

Frequently Asked Questions

What is the IUPAC name of 4-[4,6-bis[4-(2-ethylhexoxy)phenyl]-1,3,5-triazin-2-yl]benzene-1,3-diol?
The IUPAC name of 4-[4,6-bis[4-(2-ethylhexoxy)phenyl]-1,3,5-triazin-2-yl]benzene-1,3-diol (CID 135563262) is 4-[4,6-bis[4-(2-ethylhexoxy)phenyl]-1,3,5-triazin-2-yl]benzene-1,3-diol.
What is the SMILES notation for 4-[4,6-bis[4-(2-ethylhexoxy)phenyl]-1,3,5-triazin-2-yl]benzene-1,3-diol?
The canonical SMILES for 4-[4,6-bis[4-(2-ethylhexoxy)phenyl]-1,3,5-triazin-2-yl]benzene-1,3-diol is CCCCC(CC)COc1ccc(-c2nc(-c3ccc(OCC(CC)CCCC)cc3)nc(-c3ccc(O)cc3O)n2)cc1.
What is the InChIKey of 4-[4,6-bis[4-(2-ethylhexoxy)phenyl]-1,3,5-triazin-2-yl]benzene-1,3-diol?
The InChIKey is RLMODPKLBPDGGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47N3O4/c1-5-9-11-26(7-3)24-43-31-18-13-28(14-19-31)35-38-36(40-37(39-35)33-22-17-30(41)23-34(33)42)29-15-20-32(21-16-29)44-25-27(8-4)12-10-6-2/h13-23,26-27,41-42H,5-12,24-25H2,1-4H3.
What are the key properties of 4-[4,6-bis[4-(2-ethylhexoxy)phenyl]-1,3,5-triazin-2-yl]benzene-1,3-diol?
4-[4,6-bis[4-(2-ethylhexoxy)phenyl]-1,3,5-triazin-2-yl]benzene-1,3-diol has a molecular weight of 597.80 g/mol, XLogP of 9.47, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4,6-bis[4-(2-ethylhexoxy)phenyl]-1,3,5-triazin-2-yl]benzene-1,3-diol is sourced from PubChem (CID 135563262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).