2-bromo-4-(2,4,6-trihydroxyphenyl)-6-[2,4,6-trihydroxy-3-(2,4,6-trihydroxyphenyl)phenyl]benzene-1,3,5-triol

C24H17BrO12 — CID 101421585

IUPAC2-bromo-4-(2,4,6-trihydroxyphenyl)-6-[2,4,6-trihydroxy-3-(2,4,6-trihydroxyphenyl)phenyl]benzene-1,3,5-triol
SMILESOc1cc(O)c(-c2c(O)cc(O)c(-c3c(O)c(Br)c(O)c(-c4c(O)cc(O)cc4O)c3O)c2O)c(O)c1
InChIInChI=1S/C24H17BrO12/c25-20-23(36)18(15-10(30)3-7(27)4-11(15)31)22(35)19(24(20)37)17-13(33)5-12(32)16(21(17)34)14-8(28)1-6(26)2-9(14)29/h1-5,26-37H
InChIKeyCJWINCMNQKZUII-UHFFFAOYSA-N
MW577.29 g/mol
LogP3.92
Rot. Bonds3

About 2-bromo-4-(2,4,6-trihydroxyphenyl)-6-[2,4,6-trihydroxy-3-(2,4,6-trihydroxyphenyl)phenyl]benzene-1,3,5-triol

2-bromo-4-(2,4,6-trihydroxyphenyl)-6-[2,4,6-trihydroxy-3-(2,4,6-trihydroxyphenyl)phenyl]benzene-1,3,5-triol (PubChem CID 101421585) has the molecular formula C24H17BrO12 and a molecular weight of 577.29 g/mol. Its IUPAC name is 2-bromo-4-(2,4,6-trihydroxyphenyl)-6-[2,4,6-trihydroxy-3-(2,4,6-trihydroxyphenyl)phenyl]benzene-1,3,5-triol.

Molecular Properties

Compound Name2-bromo-4-(2,4,6-trihydroxyphenyl)-6-[2,4,6-trihydroxy-3-(2,4,6-trihydroxyphenyl)phenyl]benzene-1,3,5-triol
PubChem CID101421585
Molecular FormulaC24H17BrO12
Molecular Weight577.29 g/mol
Exact Mass575.99
IUPAC Name2-bromo-4-(2,4,6-trihydroxyphenyl)-6-[2,4,6-trihydroxy-3-(2,4,6-trihydroxyphenyl)phenyl]benzene-1,3,5-triol
SMILESOc1cc(O)c(-c2c(O)cc(O)c(-c3c(O)c(Br)c(O)c(-c4c(O)cc(O)cc4O)c3O)c2O)c(O)c1
InChIInChI=1S/C24H17BrO12/c25-20-23(36)18(15-10(30)3-7(27)4-11(15)31)22(35)19(24(20)37)17-13(33)5-12(32)16(21(17)34)14-8(28)1-6(26)2-9(14)29/h1-5,26-37H
InChIKeyCJWINCMNQKZUII-UHFFFAOYSA-N
XLogP3.92
TPSA242.76 Ų
H-Bond Donors12
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500577.29
LogP ≤ 53.92
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(2,4,6-trihydroxyphenyl)-6-[2,4,6-trihydroxy-3-(2,4,6-trihydroxyphenyl)phenyl]benzene-1,3,5-triol?
The IUPAC name of 2-bromo-4-(2,4,6-trihydroxyphenyl)-6-[2,4,6-trihydroxy-3-(2,4,6-trihydroxyphenyl)phenyl]benzene-1,3,5-triol (CID 101421585) is 2-bromo-4-(2,4,6-trihydroxyphenyl)-6-[2,4,6-trihydroxy-3-(2,4,6-trihydroxyphenyl)phenyl]benzene-1,3,5-triol.
What is the SMILES notation for 2-bromo-4-(2,4,6-trihydroxyphenyl)-6-[2,4,6-trihydroxy-3-(2,4,6-trihydroxyphenyl)phenyl]benzene-1,3,5-triol?
The canonical SMILES for 2-bromo-4-(2,4,6-trihydroxyphenyl)-6-[2,4,6-trihydroxy-3-(2,4,6-trihydroxyphenyl)phenyl]benzene-1,3,5-triol is Oc1cc(O)c(-c2c(O)cc(O)c(-c3c(O)c(Br)c(O)c(-c4c(O)cc(O)cc4O)c3O)c2O)c(O)c1.
What is the InChIKey of 2-bromo-4-(2,4,6-trihydroxyphenyl)-6-[2,4,6-trihydroxy-3-(2,4,6-trihydroxyphenyl)phenyl]benzene-1,3,5-triol?
The InChIKey is CJWINCMNQKZUII-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17BrO12/c25-20-23(36)18(15-10(30)3-7(27)4-11(15)31)22(35)19(24(20)37)17-13(33)5-12(32)16(21(17)34)14-8(28)1-6(26)2-9(14)29/h1-5,26-37H.
What are the key properties of 2-bromo-4-(2,4,6-trihydroxyphenyl)-6-[2,4,6-trihydroxy-3-(2,4,6-trihydroxyphenyl)phenyl]benzene-1,3,5-triol?
2-bromo-4-(2,4,6-trihydroxyphenyl)-6-[2,4,6-trihydroxy-3-(2,4,6-trihydroxyphenyl)phenyl]benzene-1,3,5-triol has a molecular weight of 577.29 g/mol, XLogP of 3.92, 3 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(2,4,6-trihydroxyphenyl)-6-[2,4,6-trihydroxy-3-(2,4,6-trihydroxyphenyl)phenyl]benzene-1,3,5-triol is sourced from PubChem (CID 101421585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).