4,6-bis(2,4-dihydroxy-3-methylphenyl)-1H-1,3,5-triazin-2-one;4-[4-[4-[[4,6-bis(2,4-dihydroxy-3-methylphenyl)-1,3,5-triazin-2-yl]oxy]-2-hydroxy-3-methylphenyl]-6-(2,4-dihydroxy-3-methylphenyl)-1,3,5-triazin-2-yl]-2-methylbenzene-1,3-diol

C58H49N9O15 — CID 160898551

About 4,6-bis(2,4-dihydroxy-3-methylphenyl)-1H-1,3,5-triazin-2-one;4-[4-[4-[[4,6-bis(2,4-dihydroxy-3-methylphenyl)-1,3,5-triazin-2-yl]oxy]-2-hydroxy-3-methylphenyl]-6-(2,4-dihydroxy-3-methylphenyl)-1,3,5-triazin-2-yl]-2-methylbenzene-1,3-diol

4,6-bis(2,4-dihydroxy-3-methylphenyl)-1H-1,3,5-triazin-2-one;4-[4-[4-[[4,6-bis(2,4-dihydroxy-3-methylphenyl)-1,3,5-triazin-2-yl]oxy]-2-hydroxy-3-methylphenyl]-6-(2,4-dihydroxy-3-methylphenyl)-1,3,5-triazin-2-yl]-2-methylbenzene-1,3-diol (PubChem CID 160898551) has the molecular formula C58H49N9O15 and a molecular weight of 1112.08 g/mol. Its IUPAC name is 4,6-bis(2,4-dihydroxy-3-methylphenyl)-1H-1,3,5-triazin-2-one;4-[4-[4-[[4,6-bis(2,4-dihydroxy-3-methylphenyl)-1,3,5-triazin-2-yl]oxy]-2-hydroxy-3-methylphenyl]-6-(2,4-dihydroxy-3-methylphenyl)-1,3,5-triazin-2-yl]-2-methylbenzene-1,3-diol.

Molecular Properties

• Compound Name: 4,6-bis(2,4-dihydroxy-3-methylphenyl)-1H-1,3,5-triazin-2-one;4-[4-[4-[[4,6-bis(2,4-dihydroxy-3-methylphenyl)-1,3,5-triazin-2-yl]oxy]-2-hydroxy-3-methylphenyl]-6-(2,4-dihydroxy-3-methylphenyl)-1,3,5-triazin-2-yl]-2-methylbenzene-1,3-diol
• PubChem CID: 160898551
• Molecular Formula: C58H49N9O15
• Molecular Weight: 1112.08 g/mol
• Exact Mass: 1111.33
• IUPAC Name: 4,6-bis(2,4-dihydroxy-3-methylphenyl)-1H-1,3,5-triazin-2-one;4-[4-[4-[[4,6-bis(2,4-dihydroxy-3-methylphenyl)-1,3,5-triazin-2-yl]oxy]-2-hydroxy-3-methylphenyl]-6-(2,4-dihydroxy-3-methylphenyl)-1,3,5-triazin-2-yl]-2-methylbenzene-1,3-diol
• SMILES: Cc1c(O)ccc(-c2nc(-c3ccc(O)c(C)c3O)[nH]c(=O)n2)c1O.Cc1c(O)ccc(-c2nc(Oc3ccc(-c4nc(-c5ccc(O)c(C)c5O)nc(-c5ccc(O)c(C)c5O)n4)c(O)c3C)nc(-c3ccc(O)c(C)c3O)n2)c1O
• InChI: InChI=1S/C41H34N6O10.C17H15N3O5/c1-16-26(48)11-6-21(31(16)52)36-42-37(22-7-12-27(49)17(2)32(22)53)44-38(43-36)25-10-15-30(20(5)35(25)56)57-41-46-39(23-8-13-28(50)18(3)33(23)54)45-40(47-41)24-9-14-29(51)19(4)34(24)55;1-7-11(21)5-3-9(13(7)23)15-18-16(20-17(25)19-15)10-4-6-12(22)8(2)14(10)24/h6-15,48-56H,1-5H3;3-6,21-24H,1-2H3,(H,18,19,20,25)
• InChIKey: SPEVJPOGDPDKLP-UHFFFAOYSA-N
• XLogP: 9.01
• TPSA: 408.20 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 23
• Rotatable Bonds: 9
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1112.08
LogP ≤ 5	9.01
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of 4,6-bis(2,4-dihydroxy-3-methylphenyl)-1H-1,3,5-triazin-2-one;4-[4-[4-[[4,6-bis(2,4-dihydroxy-3-methylphenyl)-1,3,5-triazin-2-yl]oxy]-2-hydroxy-3-methylphenyl]-6-(2,4-dihydroxy-3-methylphenyl)-1,3,5-triazin-2-yl]-2-methylbenzene-1,3-diol?

The IUPAC name of 4,6-bis(2,4-dihydroxy-3-methylphenyl)-1H-1,3,5-triazin-2-one;4-[4-[4-[[4,6-bis(2,4-dihydroxy-3-methylphenyl)-1,3,5-triazin-2-yl]oxy]-2-hydroxy-3-methylphenyl]-6-(2,4-dihydroxy-3-methylphenyl)-1,3,5-triazin-2-yl]-2-methylbenzene-1,3-diol (CID 160898551) is 4,6-bis(2,4-dihydroxy-3-methylphenyl)-1H-1,3,5-triazin-2-one;4-[4-[4-[[4,6-bis(2,4-dihydroxy-3-methylphenyl)-1,3,5-triazin-2-yl]oxy]-2-hydroxy-3-methylphenyl]-6-(2,4-dihydroxy-3-methylphenyl)-1,3,5-triazin-2-yl]-2-methylbenzene-1,3-diol.

What is the SMILES notation for 4,6-bis(2,4-dihydroxy-3-methylphenyl)-1H-1,3,5-triazin-2-one;4-[4-[4-[[4,6-bis(2,4-dihydroxy-3-methylphenyl)-1,3,5-triazin-2-yl]oxy]-2-hydroxy-3-methylphenyl]-6-(2,4-dihydroxy-3-methylphenyl)-1,3,5-triazin-2-yl]-2-methylbenzene-1,3-diol?

The canonical SMILES for 4,6-bis(2,4-dihydroxy-3-methylphenyl)-1H-1,3,5-triazin-2-one;4-[4-[4-[[4,6-bis(2,4-dihydroxy-3-methylphenyl)-1,3,5-triazin-2-yl]oxy]-2-hydroxy-3-methylphenyl]-6-(2,4-dihydroxy-3-methylphenyl)-1,3,5-triazin-2-yl]-2-methylbenzene-1,3-diol is Cc1c(O)ccc(-c2nc(-c3ccc(O)c(C)c3O)[nH]c(=O)n2)c1O.Cc1c(O)ccc(-c2nc(Oc3ccc(-c4nc(-c5ccc(O)c(C)c5O)nc(-c5ccc(O)c(C)c5O)n4)c(O)c3C)nc(-c3ccc(O)c(C)c3O)n2)c1O.

What is the InChIKey of 4,6-bis(2,4-dihydroxy-3-methylphenyl)-1H-1,3,5-triazin-2-one;4-[4-[4-[[4,6-bis(2,4-dihydroxy-3-methylphenyl)-1,3,5-triazin-2-yl]oxy]-2-hydroxy-3-methylphenyl]-6-(2,4-dihydroxy-3-methylphenyl)-1,3,5-triazin-2-yl]-2-methylbenzene-1,3-diol?

The InChIKey is SPEVJPOGDPDKLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H34N6O10.C17H15N3O5/c1-16-26(48)11-6-21(31(16)52)36-42-37(22-7-12-27(49)17(2)32(22)53)44-38(43-36)25-10-15-30(20(5)35(25)56)57-41-46-39(23-8-13-28(50)18(3)33(23)54)45-40(47-41)24-9-14-29(51)19(4)34(24)55;1-7-11(21)5-3-9(13(7)23)15-18-16(20-17(25)19-15)10-4-6-12(22)8(2)14(10)24/h6-15,48-56H,1-5H3;3-6,21-24H,1-2H3,(H,18,19,20,25).

What are the key properties of 4,6-bis(2,4-dihydroxy-3-methylphenyl)-1H-1,3,5-triazin-2-one;4-[4-[4-[[4,6-bis(2,4-dihydroxy-3-methylphenyl)-1,3,5-triazin-2-yl]oxy]-2-hydroxy-3-methylphenyl]-6-(2,4-dihydroxy-3-methylphenyl)-1,3,5-triazin-2-yl]-2-methylbenzene-1,3-diol?

4,6-bis(2,4-dihydroxy-3-methylphenyl)-1H-1,3,5-triazin-2-one;4-[4-[4-[[4,6-bis(2,4-dihydroxy-3-methylphenyl)-1,3,5-triazin-2-yl]oxy]-2-hydroxy-3-methylphenyl]-6-(2,4-dihydroxy-3-methylphenyl)-1,3,5-triazin-2-yl]-2-methylbenzene-1,3-diol has a molecular weight of 1112.08 g/mol, XLogP of 9.01, 9 rotatable bonds, 14 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 4,6-bis(2,4-dihydroxy-3-methylphenyl)-1H-1,3,5-triazin-2-one;4-[4-[4-[[4,6-bis(2,4-dihydroxy-3-methylphenyl)-1,3,5-triazin-2-yl]oxy]-2-hydroxy-3-methylphenyl]-6-(2,4-dihydroxy-3-methylphenyl)-1,3,5-triazin-2-yl]-2-methylbenzene-1,3-diol is sourced from PubChem (CID 160898551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).