2-[4,6-bis(2-hydroxy-4,6-dimethoxyphenyl)-1,3,5-triazin-2-yl]-3,5-dimethoxyphenol

C27H27N3O9 — CID 136758978

IUPAC2-[4,6-bis(2-hydroxy-4,6-dimethoxyphenyl)-1,3,5-triazin-2-yl]-3,5-dimethoxyphenol
SMILESCOc1cc(O)c(-c2nc(-c3c(O)cc(OC)cc3OC)nc(-c3c(O)cc(OC)cc3OC)n2)c(OC)c1
InChIInChI=1S/C27H27N3O9/c1-34-13-7-16(31)22(19(10-13)37-4)25-28-26(23-17(32)8-14(35-2)11-20(23)38-5)30-27(29-25)24-18(33)9-15(36-3)12-21(24)39-6/h7-12,31-33H,1-6H3
InChIKeyYYVZFPBKMYZUQO-UHFFFAOYSA-N
MW537.53 g/mol
LogP4.04
Rot. Bonds9

About 2-[4,6-bis(2-hydroxy-4,6-dimethoxyphenyl)-1,3,5-triazin-2-yl]-3,5-dimethoxyphenol

2-[4,6-bis(2-hydroxy-4,6-dimethoxyphenyl)-1,3,5-triazin-2-yl]-3,5-dimethoxyphenol (PubChem CID 136758978) has the molecular formula C27H27N3O9 and a molecular weight of 537.53 g/mol. Its IUPAC name is 2-[4,6-bis(2-hydroxy-4,6-dimethoxyphenyl)-1,3,5-triazin-2-yl]-3,5-dimethoxyphenol.

Molecular Properties

Compound Name2-[4,6-bis(2-hydroxy-4,6-dimethoxyphenyl)-1,3,5-triazin-2-yl]-3,5-dimethoxyphenol
PubChem CID136758978
Molecular FormulaC27H27N3O9
Molecular Weight537.53 g/mol
Exact Mass537.17
IUPAC Name2-[4,6-bis(2-hydroxy-4,6-dimethoxyphenyl)-1,3,5-triazin-2-yl]-3,5-dimethoxyphenol
SMILESCOc1cc(O)c(-c2nc(-c3c(O)cc(OC)cc3OC)nc(-c3c(O)cc(OC)cc3OC)n2)c(OC)c1
InChIInChI=1S/C27H27N3O9/c1-34-13-7-16(31)22(19(10-13)37-4)25-28-26(23-17(32)8-14(35-2)11-20(23)38-5)30-27(29-25)24-18(33)9-15(36-3)12-21(24)39-6/h7-12,31-33H,1-6H3
InChIKeyYYVZFPBKMYZUQO-UHFFFAOYSA-N
XLogP4.04
TPSA154.74 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.53
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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Related Compounds

2-(2,4-dimethoxyphenyl)-3,5-dimethoxyphenol
CID 165177874
2-(1,3-benzothiazol-2-yl)-3,5-dimethoxyphenol
CID 136746012
3,5-dimethoxy-2-(4-phenyl-1,3-thiazol-2-yl)phenol
CID 136785678
3,5-dimethoxy-2-(2-methylnaphthalen-1-yl)phenol;ethane
CID 142924740
4-chloro-6-methyl-2-(2,4,6-trimethoxyphenyl)pyrimidine
CID 43557849
2-[4,6-bis(2,3,4,5,6-pentamethylphenyl)-1,3,5-triazin-2-yl]-5-methoxyphenol;ethane
CID 136630201
2-(chloroamino)-3,5-dimethoxyphenol
CID 21018373
4-chloro-5-iodo-6-methyl-2-(2,4,6-trimethoxyphenyl)pyrimidine
CID 66311459
7-(2-hydroxy-4,6-dimethoxyphenyl)-6-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 136866386
2-[4-(2-hydroxy-4,6-dimethoxyphenyl)-5-(4-methoxyphenyl)pyrimidin-2-yl]guanidine
CID 135915305
1-(2-hydroxy-4,6-dimethoxyphenyl)propane-1,2,3-triol
CID 170819085
3,5-dimethoxy-2-nitrophenol
CID 10965507

Frequently Asked Questions

What is the IUPAC name of 2-[4,6-bis(2-hydroxy-4,6-dimethoxyphenyl)-1,3,5-triazin-2-yl]-3,5-dimethoxyphenol?
The IUPAC name of 2-[4,6-bis(2-hydroxy-4,6-dimethoxyphenyl)-1,3,5-triazin-2-yl]-3,5-dimethoxyphenol (CID 136758978) is 2-[4,6-bis(2-hydroxy-4,6-dimethoxyphenyl)-1,3,5-triazin-2-yl]-3,5-dimethoxyphenol.
What is the SMILES notation for 2-[4,6-bis(2-hydroxy-4,6-dimethoxyphenyl)-1,3,5-triazin-2-yl]-3,5-dimethoxyphenol?
The canonical SMILES for 2-[4,6-bis(2-hydroxy-4,6-dimethoxyphenyl)-1,3,5-triazin-2-yl]-3,5-dimethoxyphenol is COc1cc(O)c(-c2nc(-c3c(O)cc(OC)cc3OC)nc(-c3c(O)cc(OC)cc3OC)n2)c(OC)c1.
What is the InChIKey of 2-[4,6-bis(2-hydroxy-4,6-dimethoxyphenyl)-1,3,5-triazin-2-yl]-3,5-dimethoxyphenol?
The InChIKey is YYVZFPBKMYZUQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O9/c1-34-13-7-16(31)22(19(10-13)37-4)25-28-26(23-17(32)8-14(35-2)11-20(23)38-5)30-27(29-25)24-18(33)9-15(36-3)12-21(24)39-6/h7-12,31-33H,1-6H3.
What are the key properties of 2-[4,6-bis(2-hydroxy-4,6-dimethoxyphenyl)-1,3,5-triazin-2-yl]-3,5-dimethoxyphenol?
2-[4,6-bis(2-hydroxy-4,6-dimethoxyphenyl)-1,3,5-triazin-2-yl]-3,5-dimethoxyphenol has a molecular weight of 537.53 g/mol, XLogP of 4.04, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,6-bis(2-hydroxy-4,6-dimethoxyphenyl)-1,3,5-triazin-2-yl]-3,5-dimethoxyphenol is sourced from PubChem (CID 136758978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).