4-[4-(2-hydroxy-4-methylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-3-(trifluoromethyl)benzonitrile;methyl 4-[4-(2-hydroxy-4-methylphenyl)-6-quinolin-6-yl-1,3,5-triazin-2-yl]benzoate

C51H35F3N8O4 — CID 137143989

IUPAC4-[4-(2-hydroxy-4-methylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-3-(trifluoromethyl)benzonitrile;methyl 4-[4-(2-hydroxy-4-methylphenyl)-6-quinolin-6-yl-1,3,5-triazin-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nc(-c3ccc4ncccc4c3)nc(-c3ccc(C)cc3O)n2)cc1.Cc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(C#N)cc3C(F)(F)F)n2)c(O)c1
InChIInChI=1S/C27H20N4O3.C24H15F3N4O/c1-16-5-11-21(23(32)14-16)26-30-24(17-6-8-18(9-7-17)27(33)34-2)29-25(31-26)20-10-12-22-19(15-20)4-3-13-28-22;1-14-7-9-18(20(32)11-14)23-30-21(16-5-3-2-4-6-16)29-22(31-23)17-10-8-15(13-28)12-19(17)24(25,26)27/h3-15,32H,1-2H3;2-12,32H,1H3
InChIKeyCYXBBQRBDZAIDV-UHFFFAOYSA-N
MW880.89 g/mol
LogP11.00
Rot. Bonds7

About 4-[4-(2-hydroxy-4-methylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-3-(trifluoromethyl)benzonitrile;methyl 4-[4-(2-hydroxy-4-methylphenyl)-6-quinolin-6-yl-1,3,5-triazin-2-yl]benzoate

4-[4-(2-hydroxy-4-methylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-3-(trifluoromethyl)benzonitrile;methyl 4-[4-(2-hydroxy-4-methylphenyl)-6-quinolin-6-yl-1,3,5-triazin-2-yl]benzoate (PubChem CID 137143989) has the molecular formula C51H35F3N8O4 and a molecular weight of 880.89 g/mol. Its IUPAC name is 4-[4-(2-hydroxy-4-methylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-3-(trifluoromethyl)benzonitrile;methyl 4-[4-(2-hydroxy-4-methylphenyl)-6-quinolin-6-yl-1,3,5-triazin-2-yl]benzoate.

Molecular Properties

Compound Name4-[4-(2-hydroxy-4-methylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-3-(trifluoromethyl)benzonitrile;methyl 4-[4-(2-hydroxy-4-methylphenyl)-6-quinolin-6-yl-1,3,5-triazin-2-yl]benzoate
PubChem CID137143989
Molecular FormulaC51H35F3N8O4
Molecular Weight880.89 g/mol
Exact Mass880.27
IUPAC Name4-[4-(2-hydroxy-4-methylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-3-(trifluoromethyl)benzonitrile;methyl 4-[4-(2-hydroxy-4-methylphenyl)-6-quinolin-6-yl-1,3,5-triazin-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nc(-c3ccc4ncccc4c3)nc(-c3ccc(C)cc3O)n2)cc1.Cc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(C#N)cc3C(F)(F)F)n2)c(O)c1
InChIInChI=1S/C27H20N4O3.C24H15F3N4O/c1-16-5-11-21(23(32)14-16)26-30-24(17-6-8-18(9-7-17)27(33)34-2)29-25(31-26)20-10-12-22-19(15-20)4-3-13-28-22;1-14-7-9-18(20(32)11-14)23-30-21(16-5-3-2-4-6-16)29-22(31-23)17-10-8-15(13-28)12-19(17)24(25,26)27/h3-15,32H,1-2H3;2-12,32H,1H3
InChIKeyCYXBBQRBDZAIDV-UHFFFAOYSA-N
XLogP11.00
TPSA180.78 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500880.89
LogP ≤ 511.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 4-[4-(2-hydroxy-4-methylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-3-(trifluoromethyl)benzonitrile;methyl 4-[4-(2-hydroxy-4-methylphenyl)-6-quinolin-6-yl-1,3,5-triazin-2-yl]benzoate with MolForge

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Related Compounds

2-[4-[3,5-Dichloro-4-(trifluoromethyl)phenyl]-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]-5-methylphenol;4-[4-(2-hydroxy-4-methylphenyl)-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]-3-(trifluoromethyl)benzonitrile;methyl 4-[4-(2-hydroxy-4-methylphenyl)-6-(1-hydroxynaphthalen-2-yl)-1,3,5-triazin-2-yl]benzoate;methyl 4-[4-(2-hydroxy-4-methylphenyl)-6-(5-hydroxyquinolin-6-yl)-1,3,5-triazin-2-yl]benzoate
CID 157158505
4-[4-[2-Hydroxy-4-(hydroxymethyl)phenyl]-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]-3-(trifluoromethyl)benzonitrile;methyl 4-[4-[2-hydroxy-4-(hydroxymethyl)phenyl]-6-(1-hydroxynaphthalen-2-yl)-1,3,5-triazin-2-yl]benzoate;methyl 4-[4-[2-hydroxy-4-(hydroxymethyl)phenyl]-6-(5-hydroxyquinolin-6-yl)-1,3,5-triazin-2-yl]benzoate;methyl 4-[4-(3-hydroxynaphthalen-2-yl)-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzoate
CID 159532318
Methyl 4-[4-(2-hydroxy-4-methylphenyl)-6-quinolin-6-yl-1,3,5-triazin-2-yl]benzoate
CID 136195048
Methyl 3-[4-(2-hydroxyphenyl)-6-(5-hydroxyquinolin-6-yl)-1,3,5-triazin-2-yl]benzoate
CID 136195237
Methyl 4-[4-(2-hydroxy-4-methylphenyl)-6-(5-hydroxyquinolin-6-yl)-1,3,5-triazin-2-yl]benzoate
CID 136195264
Methyl 4-[4-(2-hydroxy-4-methylphenyl)-6-(1-hydroxynaphthalen-2-yl)-1,3,5-triazin-2-yl]benzoate;methyl 4-[4-(2-hydroxy-4-methylphenyl)-6-(5-hydroxyquinolin-6-yl)-1,3,5-triazin-2-yl]benzoate
CID 137101550
Methyl 4-[4-[2-hydroxy-4-(hydroxymethyl)phenyl]-6-(5-hydroxyquinolin-6-yl)-1,3,5-triazin-2-yl]benzoate
CID 137143682
Methyl 4-[4-(2,6-dihydroxyphenyl)-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzoate;methyl 4-[4-(2-hydroxy-4-methylphenyl)-6-(1-hydroxynaphthalen-2-yl)-1,3,5-triazin-2-yl]benzoate;methyl 4-[4-(2-hydroxy-4-methylphenyl)-6-(5-hydroxyquinolin-6-yl)-1,3,5-triazin-2-yl]benzoate;methyl 4-[4-(1-hydroxynaphthalen-2-yl)-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzoate;methyl 4-[4-(3-hydroxynaphthalen-2-yl)-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzoate
CID 157241181
Methyl 3-[4-(2,6-dihydroxyphenyl)-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzoate;methyl 3-[4-(1-hydroxy-9,10-dioxo-8a,10a-dihydroanthracen-2-yl)-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzoate;methyl 3-[4-(1-hydroxynaphthalen-2-yl)-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzoate;methyl 3-[4-(3-hydroxynaphthalen-2-yl)-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzoate;methyl 3-[4-(2-hydroxyphenyl)-6-(5-hydroxyquinolin-6-yl)-1,3,5-triazin-2-yl]benzoate
CID 157695578
3-[4,6-bis(2-hydroxyphenyl)-1,3,5-triazin-2-yl]-N-methylbenzamide;methyl 3-[4-(1-hydroxy-9,10-dioxo-8a,10a-dihydroanthracen-2-yl)-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzoate;methyl 3-[4-(1-hydroxynaphthalen-2-yl)-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzoate;methyl 3-[4-(3-hydroxynaphthalen-2-yl)-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzoate;methyl 3-[4-(2-hydroxyphenyl)-6-(5-hydroxyquinolin-6-yl)-1,3,5-triazin-2-yl]benzoate
CID 159716672
Methyl 4-[4-(2-hydroxy-4-methoxyphenyl)-6-naphthalen-2-yl-1,3,5-triazin-2-yl]benzoate;methyl 4-[4-(2-hydroxy-4-methoxyphenyl)-6-quinolin-6-yl-1,3,5-triazin-2-yl]benzoate;methyl 4-[4-(1-hydroxynaphthalen-2-yl)-6-phenyl-1,3,5-triazin-2-yl]benzoate;methyl 4-[4-(3-hydroxynaphthalen-2-yl)-6-phenyl-1,3,5-triazin-2-yl]benzoate
CID 161693636
1-Butoxy-3-methylbutane;cumene;1,3-difluoro-2-(2-methylpropyl)benzene;4-ethyl-2-methyloctane;1-fluoro-4-(2-methylpropyl)benzene;3-methylbutylcyclohexane;4-(6-methylheptoxy)benzonitrile;1-[4-(6-methylheptoxy)phenyl]ethanone;4-(5-methylhexoxy)benzonitrile;2-methyl-4-propan-2-ylbenzonitrile;2-methyl-4-propan-2-ylquinoline;2-methylpropylbenzene;2-methylpropylcyclohexane;4-propan-2-ylpyridine;2-propan-2-ylpyrimidine
CID 161838095

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-hydroxy-4-methylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-3-(trifluoromethyl)benzonitrile;methyl 4-[4-(2-hydroxy-4-methylphenyl)-6-quinolin-6-yl-1,3,5-triazin-2-yl]benzoate?
The IUPAC name of 4-[4-(2-hydroxy-4-methylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-3-(trifluoromethyl)benzonitrile;methyl 4-[4-(2-hydroxy-4-methylphenyl)-6-quinolin-6-yl-1,3,5-triazin-2-yl]benzoate (CID 137143989) is 4-[4-(2-hydroxy-4-methylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-3-(trifluoromethyl)benzonitrile;methyl 4-[4-(2-hydroxy-4-methylphenyl)-6-quinolin-6-yl-1,3,5-triazin-2-yl]benzoate.
What is the SMILES notation for 4-[4-(2-hydroxy-4-methylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-3-(trifluoromethyl)benzonitrile;methyl 4-[4-(2-hydroxy-4-methylphenyl)-6-quinolin-6-yl-1,3,5-triazin-2-yl]benzoate?
The canonical SMILES for 4-[4-(2-hydroxy-4-methylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-3-(trifluoromethyl)benzonitrile;methyl 4-[4-(2-hydroxy-4-methylphenyl)-6-quinolin-6-yl-1,3,5-triazin-2-yl]benzoate is COC(=O)c1ccc(-c2nc(-c3ccc4ncccc4c3)nc(-c3ccc(C)cc3O)n2)cc1.Cc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(C#N)cc3C(F)(F)F)n2)c(O)c1.
What is the InChIKey of 4-[4-(2-hydroxy-4-methylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-3-(trifluoromethyl)benzonitrile;methyl 4-[4-(2-hydroxy-4-methylphenyl)-6-quinolin-6-yl-1,3,5-triazin-2-yl]benzoate?
The InChIKey is CYXBBQRBDZAIDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N4O3.C24H15F3N4O/c1-16-5-11-21(23(32)14-16)26-30-24(17-6-8-18(9-7-17)27(33)34-2)29-25(31-26)20-10-12-22-19(15-20)4-3-13-28-22;1-14-7-9-18(20(32)11-14)23-30-21(16-5-3-2-4-6-16)29-22(31-23)17-10-8-15(13-28)12-19(17)24(25,26)27/h3-15,32H,1-2H3;2-12,32H,1H3.
What are the key properties of 4-[4-(2-hydroxy-4-methylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-3-(trifluoromethyl)benzonitrile;methyl 4-[4-(2-hydroxy-4-methylphenyl)-6-quinolin-6-yl-1,3,5-triazin-2-yl]benzoate?
4-[4-(2-hydroxy-4-methylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-3-(trifluoromethyl)benzonitrile;methyl 4-[4-(2-hydroxy-4-methylphenyl)-6-quinolin-6-yl-1,3,5-triazin-2-yl]benzoate has a molecular weight of 880.89 g/mol, XLogP of 11.00, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-hydroxy-4-methylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-3-(trifluoromethyl)benzonitrile;methyl 4-[4-(2-hydroxy-4-methylphenyl)-6-quinolin-6-yl-1,3,5-triazin-2-yl]benzoate is sourced from PubChem (CID 137143989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).