5-[9-(2,4,5-trihydroxyphenyl)fluoren-9-yl]benzene-1,2,4-triol

C25H18O6 — CID 137364150

IUPAC5-[9-(2,4,5-trihydroxyphenyl)fluoren-9-yl]benzene-1,2,4-triol
SMILESOc1cc(O)c(C2(c3cc(O)c(O)cc3O)c3ccccc3-c3ccccc32)cc1O
InChIInChI=1S/C25H18O6/c26-19-11-23(30)21(28)9-17(19)25(18-10-22(29)24(31)12-20(18)27)15-7-3-1-5-13(15)14-6-2-4-8-16(14)25/h1-12,26-31H
InChIKeyVSYATHNGYDQYDG-UHFFFAOYSA-N
MW414.41 g/mol
LogP4.28
Rot. Bonds2

About 5-[9-(2,4,5-trihydroxyphenyl)fluoren-9-yl]benzene-1,2,4-triol

5-[9-(2,4,5-trihydroxyphenyl)fluoren-9-yl]benzene-1,2,4-triol (PubChem CID 137364150) has the molecular formula C25H18O6 and a molecular weight of 414.41 g/mol. Its IUPAC name is 5-[9-(2,4,5-trihydroxyphenyl)fluoren-9-yl]benzene-1,2,4-triol.

Molecular Properties

Compound Name5-[9-(2,4,5-trihydroxyphenyl)fluoren-9-yl]benzene-1,2,4-triol
PubChem CID137364150
Molecular FormulaC25H18O6
Molecular Weight414.41 g/mol
Exact Mass414.11
IUPAC Name5-[9-(2,4,5-trihydroxyphenyl)fluoren-9-yl]benzene-1,2,4-triol
SMILESOc1cc(O)c(C2(c3cc(O)c(O)cc3O)c3ccccc3-c3ccccc32)cc1O
InChIInChI=1S/C25H18O6/c26-19-11-23(30)21(28)9-17(19)25(18-10-22(29)24(31)12-20(18)27)15-7-3-1-5-13(15)14-6-2-4-8-16(14)25/h1-12,26-31H
InChIKeyVSYATHNGYDQYDG-UHFFFAOYSA-N
XLogP4.28
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.41
LogP ≤ 54.28
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[9-(2,4,5-trihydroxyphenyl)fluoren-9-yl]benzene-1,2,4-triol?
The IUPAC name of 5-[9-(2,4,5-trihydroxyphenyl)fluoren-9-yl]benzene-1,2,4-triol (CID 137364150) is 5-[9-(2,4,5-trihydroxyphenyl)fluoren-9-yl]benzene-1,2,4-triol.
What is the SMILES notation for 5-[9-(2,4,5-trihydroxyphenyl)fluoren-9-yl]benzene-1,2,4-triol?
The canonical SMILES for 5-[9-(2,4,5-trihydroxyphenyl)fluoren-9-yl]benzene-1,2,4-triol is Oc1cc(O)c(C2(c3cc(O)c(O)cc3O)c3ccccc3-c3ccccc32)cc1O.
What is the InChIKey of 5-[9-(2,4,5-trihydroxyphenyl)fluoren-9-yl]benzene-1,2,4-triol?
The InChIKey is VSYATHNGYDQYDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18O6/c26-19-11-23(30)21(28)9-17(19)25(18-10-22(29)24(31)12-20(18)27)15-7-3-1-5-13(15)14-6-2-4-8-16(14)25/h1-12,26-31H.
What are the key properties of 5-[9-(2,4,5-trihydroxyphenyl)fluoren-9-yl]benzene-1,2,4-triol?
5-[9-(2,4,5-trihydroxyphenyl)fluoren-9-yl]benzene-1,2,4-triol has a molecular weight of 414.41 g/mol, XLogP of 4.28, 2 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[9-(2,4,5-trihydroxyphenyl)fluoren-9-yl]benzene-1,2,4-triol is sourced from PubChem (CID 137364150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).