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

C21H15N3O6 — CID 135714880

IUPAC4-[4,6-bis(2,4-dihydroxyphenyl)-1,3,5-triazin-2-yl]benzene-1,3-diol
SMILESOc1ccc(-c2nc(-c3ccc(O)cc3O)nc(-c3ccc(O)cc3O)n2)c(O)c1
InChIInChI=1S/C21H15N3O6/c25-10-1-4-13(16(28)7-10)19-22-20(14-5-2-11(26)8-17(14)29)24-21(23-19)15-6-3-12(27)9-18(15)30/h1-9,25-30H
InChIKeySGZWJGRZDJCDIM-UHFFFAOYSA-N
MW405.37 g/mol
LogP3.11
Rot. Bonds3

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

4-[4,6-bis(2,4-dihydroxyphenyl)-1,3,5-triazin-2-yl]benzene-1,3-diol (PubChem CID 135714880) has the molecular formula C21H15N3O6 and a molecular weight of 405.37 g/mol. Its IUPAC name is 4-[4,6-bis(2,4-dihydroxyphenyl)-1,3,5-triazin-2-yl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[4,6-bis(2,4-dihydroxyphenyl)-1,3,5-triazin-2-yl]benzene-1,3-diol
PubChem CID135714880
Molecular FormulaC21H15N3O6
Molecular Weight405.37 g/mol
Exact Mass405.10
IUPAC Name4-[4,6-bis(2,4-dihydroxyphenyl)-1,3,5-triazin-2-yl]benzene-1,3-diol
SMILESOc1ccc(-c2nc(-c3ccc(O)cc3O)nc(-c3ccc(O)cc3O)n2)c(O)c1
InChIInChI=1S/C21H15N3O6/c25-10-1-4-13(16(28)7-10)19-22-20(14-5-2-11(26)8-17(14)29)24-21(23-19)15-6-3-12(27)9-18(15)30/h1-9,25-30H
InChIKeySGZWJGRZDJCDIM-UHFFFAOYSA-N
XLogP3.11
TPSA160.05 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.37
LogP ≤ 53.11
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[4,6-bis(2,4-dihydroxyphenyl)-1,3,5-triazin-2-yl]benzene-1,3-diol?
The IUPAC name of 4-[4,6-bis(2,4-dihydroxyphenyl)-1,3,5-triazin-2-yl]benzene-1,3-diol (CID 135714880) is 4-[4,6-bis(2,4-dihydroxyphenyl)-1,3,5-triazin-2-yl]benzene-1,3-diol.
What is the SMILES notation for 4-[4,6-bis(2,4-dihydroxyphenyl)-1,3,5-triazin-2-yl]benzene-1,3-diol?
The canonical SMILES for 4-[4,6-bis(2,4-dihydroxyphenyl)-1,3,5-triazin-2-yl]benzene-1,3-diol is Oc1ccc(-c2nc(-c3ccc(O)cc3O)nc(-c3ccc(O)cc3O)n2)c(O)c1.
What is the InChIKey of 4-[4,6-bis(2,4-dihydroxyphenyl)-1,3,5-triazin-2-yl]benzene-1,3-diol?
The InChIKey is SGZWJGRZDJCDIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O6/c25-10-1-4-13(16(28)7-10)19-22-20(14-5-2-11(26)8-17(14)29)24-21(23-19)15-6-3-12(27)9-18(15)30/h1-9,25-30H.
What are the key properties of 4-[4,6-bis(2,4-dihydroxyphenyl)-1,3,5-triazin-2-yl]benzene-1,3-diol?
4-[4,6-bis(2,4-dihydroxyphenyl)-1,3,5-triazin-2-yl]benzene-1,3-diol has a molecular weight of 405.37 g/mol, XLogP of 3.11, 3 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4,6-bis(2,4-dihydroxyphenyl)-1,3,5-triazin-2-yl]benzene-1,3-diol is sourced from PubChem (CID 135714880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).