methyl 3-[4,6-bis(2-hydroxyphenyl)-1,3,5-triazin-2-yl]-5-bromobenzoate;methyl 3-[4,6-bis(2-hydroxyphenyl)-1,3,5-triazin-2-yl]-5-isocyanobenzoate;methyl 3-[4,6-bis(2-hydroxyphenyl)-1,3,5-triazin-2-yl]-5-methylbenzoate

C71H51BrN10O12 — CID 137155188

IUPACmethyl 3-[4,6-bis(2-hydroxyphenyl)-1,3,5-triazin-2-yl]-5-bromobenzoate;methyl 3-[4,6-bis(2-hydroxyphenyl)-1,3,5-triazin-2-yl]-5-isocyanobenzoate;methyl 3-[4,6-bis(2-hydroxyphenyl)-1,3,5-triazin-2-yl]-5-methylbenzoate
SMILESCOC(=O)c1cc(Br)cc(-c2nc(-c3ccccc3O)nc(-c3ccccc3O)n2)c1.COC(=O)c1cc(C)cc(-c2nc(-c3ccccc3O)nc(-c3ccccc3O)n2)c1.[C-]#[N+]c1cc(C(=O)OC)cc(-c2nc(-c3ccccc3O)nc(-c3ccccc3O)n2)c1
InChIInChI=1S/C24H16N4O4.C24H19N3O4.C23H16BrN3O4/c1-25-16-12-14(11-15(13-16)24(31)32-2)21-26-22(17-7-3-5-9-19(17)29)28-23(27-21)18-8-4-6-10-20(18)30;1-14-11-15(13-16(12-14)24(30)31-2)21-25-22(17-7-3-5-9-19(17)28)27-23(26-21)18-8-4-6-10-20(18)29;1-31-23(30)14-10-13(11-15(24)12-14)20-25-21(16-6-2-4-8-18(16)28)27-22(26-20)17-7-3-5-9-19(17)29/h3-13,29-30H,2H3;3-13,28-29H,1-2H3;2-12,28-29H,1H3
InChIKeyVPFQYLQLHJQIEA-UHFFFAOYSA-N
MW1316.15 g/mol
LogP13.83
Rot. Bonds12

About methyl 3-[4,6-bis(2-hydroxyphenyl)-1,3,5-triazin-2-yl]-5-bromobenzoate;methyl 3-[4,6-bis(2-hydroxyphenyl)-1,3,5-triazin-2-yl]-5-isocyanobenzoate;methyl 3-[4,6-bis(2-hydroxyphenyl)-1,3,5-triazin-2-yl]-5-methylbenzoate

methyl 3-[4,6-bis(2-hydroxyphenyl)-1,3,5-triazin-2-yl]-5-bromobenzoate;methyl 3-[4,6-bis(2-hydroxyphenyl)-1,3,5-triazin-2-yl]-5-isocyanobenzoate;methyl 3-[4,6-bis(2-hydroxyphenyl)-1,3,5-triazin-2-yl]-5-methylbenzoate (PubChem CID 137155188) has the molecular formula C71H51BrN10O12 and a molecular weight of 1316.15 g/mol. Its IUPAC name is methyl 3-[4,6-bis(2-hydroxyphenyl)-1,3,5-triazin-2-yl]-5-bromobenzoate;methyl 3-[4,6-bis(2-hydroxyphenyl)-1,3,5-triazin-2-yl]-5-isocyanobenzoate;methyl 3-[4,6-bis(2-hydroxyphenyl)-1,3,5-triazin-2-yl]-5-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[4,6-bis(2-hydroxyphenyl)-1,3,5-triazin-2-yl]-5-bromobenzoate;methyl 3-[4,6-bis(2-hydroxyphenyl)-1,3,5-triazin-2-yl]-5-isocyanobenzoate;methyl 3-[4,6-bis(2-hydroxyphenyl)-1,3,5-triazin-2-yl]-5-methylbenzoate
PubChem CID137155188
Molecular FormulaC71H51BrN10O12
Molecular Weight1316.15 g/mol
Exact Mass1314.29
IUPAC Namemethyl 3-[4,6-bis(2-hydroxyphenyl)-1,3,5-triazin-2-yl]-5-bromobenzoate;methyl 3-[4,6-bis(2-hydroxyphenyl)-1,3,5-triazin-2-yl]-5-isocyanobenzoate;methyl 3-[4,6-bis(2-hydroxyphenyl)-1,3,5-triazin-2-yl]-5-methylbenzoate
SMILESCOC(=O)c1cc(Br)cc(-c2nc(-c3ccccc3O)nc(-c3ccccc3O)n2)c1.COC(=O)c1cc(C)cc(-c2nc(-c3ccccc3O)nc(-c3ccccc3O)n2)c1.[C-]#[N+]c1cc(C(=O)OC)cc(-c2nc(-c3ccccc3O)nc(-c3ccccc3O)n2)c1
InChIInChI=1S/C24H16N4O4.C24H19N3O4.C23H16BrN3O4/c1-25-16-12-14(11-15(13-16)24(31)32-2)21-26-22(17-7-3-5-9-19(17)29)28-23(27-21)18-8-4-6-10-20(18)30;1-14-11-15(13-16(12-14)24(30)31-2)21-25-22(17-7-3-5-9-19(17)28)27-23(26-21)18-8-4-6-10-20(18)29;1-31-23(30)14-10-13(11-15(24)12-14)20-25-21(16-6-2-4-8-18(16)28)27-22(26-20)17-7-3-5-9-19(17)29/h3-13,29-30H,2H3;3-13,28-29H,1-2H3;2-12,28-29H,1H3
InChIKeyVPFQYLQLHJQIEA-UHFFFAOYSA-N
XLogP13.83
TPSA320.65 Ų
H-Bond Donors6
H-Bond Acceptors21
Rotatable Bonds12
Heavy Atoms94
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001316.15
LogP ≤ 513.83
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze methyl 3-[4,6-bis(2-hydroxyphenyl)-1,3,5-triazin-2-yl]-5-bromobenzoate;methyl 3-[4,6-bis(2-hydroxyphenyl)-1,3,5-triazin-2-yl]-5-isocyanobenzoate;methyl 3-[4,6-bis(2-hydroxyphenyl)-1,3,5-triazin-2-yl]-5-methylbenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4,6-bis(2-hydroxyphenyl)-1,3,5-triazin-2-yl]-5-bromobenzoate;methyl 3-[4,6-bis(2-hydroxyphenyl)-1,3,5-triazin-2-yl]-5-isocyanobenzoate;methyl 3-[4,6-bis(2-hydroxyphenyl)-1,3,5-triazin-2-yl]-5-methylbenzoate?
The IUPAC name of methyl 3-[4,6-bis(2-hydroxyphenyl)-1,3,5-triazin-2-yl]-5-bromobenzoate;methyl 3-[4,6-bis(2-hydroxyphenyl)-1,3,5-triazin-2-yl]-5-isocyanobenzoate;methyl 3-[4,6-bis(2-hydroxyphenyl)-1,3,5-triazin-2-yl]-5-methylbenzoate (CID 137155188) is methyl 3-[4,6-bis(2-hydroxyphenyl)-1,3,5-triazin-2-yl]-5-bromobenzoate;methyl 3-[4,6-bis(2-hydroxyphenyl)-1,3,5-triazin-2-yl]-5-isocyanobenzoate;methyl 3-[4,6-bis(2-hydroxyphenyl)-1,3,5-triazin-2-yl]-5-methylbenzoate.
What is the SMILES notation for methyl 3-[4,6-bis(2-hydroxyphenyl)-1,3,5-triazin-2-yl]-5-bromobenzoate;methyl 3-[4,6-bis(2-hydroxyphenyl)-1,3,5-triazin-2-yl]-5-isocyanobenzoate;methyl 3-[4,6-bis(2-hydroxyphenyl)-1,3,5-triazin-2-yl]-5-methylbenzoate?
The canonical SMILES for methyl 3-[4,6-bis(2-hydroxyphenyl)-1,3,5-triazin-2-yl]-5-bromobenzoate;methyl 3-[4,6-bis(2-hydroxyphenyl)-1,3,5-triazin-2-yl]-5-isocyanobenzoate;methyl 3-[4,6-bis(2-hydroxyphenyl)-1,3,5-triazin-2-yl]-5-methylbenzoate is COC(=O)c1cc(Br)cc(-c2nc(-c3ccccc3O)nc(-c3ccccc3O)n2)c1.COC(=O)c1cc(C)cc(-c2nc(-c3ccccc3O)nc(-c3ccccc3O)n2)c1.[C-]#[N+]c1cc(C(=O)OC)cc(-c2nc(-c3ccccc3O)nc(-c3ccccc3O)n2)c1.
What is the InChIKey of methyl 3-[4,6-bis(2-hydroxyphenyl)-1,3,5-triazin-2-yl]-5-bromobenzoate;methyl 3-[4,6-bis(2-hydroxyphenyl)-1,3,5-triazin-2-yl]-5-isocyanobenzoate;methyl 3-[4,6-bis(2-hydroxyphenyl)-1,3,5-triazin-2-yl]-5-methylbenzoate?
The InChIKey is VPFQYLQLHJQIEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N4O4.C24H19N3O4.C23H16BrN3O4/c1-25-16-12-14(11-15(13-16)24(31)32-2)21-26-22(17-7-3-5-9-19(17)29)28-23(27-21)18-8-4-6-10-20(18)30;1-14-11-15(13-16(12-14)24(30)31-2)21-25-22(17-7-3-5-9-19(17)28)27-23(26-21)18-8-4-6-10-20(18)29;1-31-23(30)14-10-13(11-15(24)12-14)20-25-21(16-6-2-4-8-18(16)28)27-22(26-20)17-7-3-5-9-19(17)29/h3-13,29-30H,2H3;3-13,28-29H,1-2H3;2-12,28-29H,1H3.
What are the key properties of methyl 3-[4,6-bis(2-hydroxyphenyl)-1,3,5-triazin-2-yl]-5-bromobenzoate;methyl 3-[4,6-bis(2-hydroxyphenyl)-1,3,5-triazin-2-yl]-5-isocyanobenzoate;methyl 3-[4,6-bis(2-hydroxyphenyl)-1,3,5-triazin-2-yl]-5-methylbenzoate?
methyl 3-[4,6-bis(2-hydroxyphenyl)-1,3,5-triazin-2-yl]-5-bromobenzoate;methyl 3-[4,6-bis(2-hydroxyphenyl)-1,3,5-triazin-2-yl]-5-isocyanobenzoate;methyl 3-[4,6-bis(2-hydroxyphenyl)-1,3,5-triazin-2-yl]-5-methylbenzoate has a molecular weight of 1316.15 g/mol, XLogP of 13.83, 12 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4,6-bis(2-hydroxyphenyl)-1,3,5-triazin-2-yl]-5-bromobenzoate;methyl 3-[4,6-bis(2-hydroxyphenyl)-1,3,5-triazin-2-yl]-5-isocyanobenzoate;methyl 3-[4,6-bis(2-hydroxyphenyl)-1,3,5-triazin-2-yl]-5-methylbenzoate is sourced from PubChem (CID 137155188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).