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

C106H75F3N14O17 — CID 159532318

About 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

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 (PubChem CID 159532318) has the molecular formula C106H75F3N14O17 and a molecular weight of 1873.84 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 159532318
• Molecular Formula: C106H75F3N14O17
• Molecular Weight: 1873.84 g/mol
• Exact Mass: 1872.54
• IUPAC Name: 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
• SMILES: COC(=O)c1ccc(-c2nc(-c3ccc(CO)cc3O)nc(-c3ccc4ccccc4c3O)n2)cc1.COC(=O)c1ccc(-c2nc(-c3ccc(CO)cc3O)nc(-c3ccc4ncccc4c3O)n2)cc1.COC(=O)c1ccc(-c2nc(-c3ccccc3O)nc(-c3cc4ccccc4cc3O)n2)cc1.N#Cc1ccc(-c2nc(-c3ccccc3O)nc(-c3ccc(CO)cc3O)n2)c(C(F)(F)F)c1
• InChI: InChI=1S/C28H21N3O5.C27H20N4O5.C27H19N3O4.C24H15F3N4O3/c1-36-28(35)19-9-7-18(8-10-19)25-29-26(21-12-6-16(15-32)14-23(21)33)31-27(30-25)22-13-11-17-4-2-3-5-20(17)24(22)34;1-36-27(35)17-7-5-16(6-8-17)24-29-25(19-9-4-15(14-32)13-22(19)33)31-26(30-24)20-10-11-21-18(23(20)34)3-2-12-28-21;1-34-27(33)17-12-10-16(11-13-17)24-28-25(20-8-4-5-9-22(20)31)30-26(29-24)21-14-18-6-2-3-7-19(18)15-23(21)32;25-24(26,27)18-9-13(11-28)5-7-15(18)21-29-22(16-3-1-2-4-19(16)33)31-23(30-21)17-8-6-14(12-32)10-20(17)34/h2-14,32-34H,15H2,1H3;2-13,32-34H,14H2,1H3;2-15,31-32H,1H3;1-10,32-34H,12H2
• InChIKey: MDDRZDIMQBTNMP-UHFFFAOYSA-N
• XLogP: 18.72
• TPSA: 492.79 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 31
• Rotatable Bonds: 18
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1873.84
LogP ≤ 5	18.72
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COC(=O)c1ccc(-c2nc(-c3ccc(CO)cc3O)nc(-c3ccc4ccccc4c3O)n2)cc1.COC(=O)c1ccc(-c2nc(-c3ccc(CO)cc3O)nc(-c3ccc4ncccc4c3O)n2)cc1.COC(=O)c1ccc(-c2nc(-c3ccccc3O)nc(-c3cc4ccccc4cc3O)n2)cc1.N#Cc1ccc(-c2nc(-c3ccccc3O)nc(-c3ccc(CO)cc3O)n2)c(C(F)(F)F)c1.

What is the InChIKey of 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?

The InChIKey is MDDRZDIMQBTNMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21N3O5.C27H20N4O5.C27H19N3O4.C24H15F3N4O3/c1-36-28(35)19-9-7-18(8-10-19)25-29-26(21-12-6-16(15-32)14-23(21)33)31-27(30-25)22-13-11-17-4-2-3-5-20(17)24(22)34;1-36-27(35)17-7-5-16(6-8-17)24-29-25(19-9-4-15(14-32)13-22(19)33)31-26(30-24)20-10-11-21-18(23(20)34)3-2-12-28-21;1-34-27(33)17-12-10-16(11-13-17)24-28-25(20-8-4-5-9-22(20)31)30-26(29-24)21-14-18-6-2-3-7-19(18)15-23(21)32;25-24(26,27)18-9-13(11-28)5-7-15(18)21-29-22(16-3-1-2-4-19(16)33)31-23(30-21)17-8-6-14(12-32)10-20(17)34/h2-14,32-34H,15H2,1H3;2-13,32-34H,14H2,1H3;2-15,31-32H,1H3;1-10,32-34H,12H2.

What are the key properties of 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?

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 has a molecular weight of 1873.84 g/mol, XLogP of 18.72, 18 rotatable bonds, 11 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 159532318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).