1,4,5,8,9,10-hexafluorophenanthrene-2,3,6,7-tetracarboxylic acid

C18H4F6O8 — CID 23304001

IUPAC1,4,5,8,9,10-hexafluorophenanthrene-2,3,6,7-tetracarboxylic acid
SMILESO=C(O)c1c(C(=O)O)c(F)c2c(c1F)c(F)c(F)c1c(F)c(C(=O)O)c(C(=O)O)c(F)c12
InChIInChI=1S/C18H4F6O8/c19-9-1-2-4(12(22)8(18(31)32)6(10(2)20)16(27)28)14(24)13(23)3(1)11(21)7(17(29)30)5(9)15(25)26/h(H,25,26)(H,27,28)(H,29,30)(H,31,32)
InChIKeyLYZTXIWFWMAWDM-UHFFFAOYSA-N
MW462.21 g/mol
LogP3.62
Rot. Bonds4

About 1,4,5,8,9,10-hexafluorophenanthrene-2,3,6,7-tetracarboxylic acid

1,4,5,8,9,10-hexafluorophenanthrene-2,3,6,7-tetracarboxylic acid (PubChem CID 23304001) has the molecular formula C18H4F6O8 and a molecular weight of 462.21 g/mol. Its IUPAC name is 1,4,5,8,9,10-hexafluorophenanthrene-2,3,6,7-tetracarboxylic acid.

Molecular Properties

Compound Name1,4,5,8,9,10-hexafluorophenanthrene-2,3,6,7-tetracarboxylic acid
PubChem CID23304001
Molecular FormulaC18H4F6O8
Molecular Weight462.21 g/mol
Exact Mass461.98
IUPAC Name1,4,5,8,9,10-hexafluorophenanthrene-2,3,6,7-tetracarboxylic acid
SMILESO=C(O)c1c(C(=O)O)c(F)c2c(c1F)c(F)c(F)c1c(F)c(C(=O)O)c(C(=O)O)c(F)c12
InChIInChI=1S/C18H4F6O8/c19-9-1-2-4(12(22)8(18(31)32)6(10(2)20)16(27)28)14(24)13(23)3(1)11(21)7(17(29)30)5(9)15(25)26/h(H,25,26)(H,27,28)(H,29,30)(H,31,32)
InChIKeyLYZTXIWFWMAWDM-UHFFFAOYSA-N
XLogP3.62
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.21
LogP ≤ 53.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,4,5,8,9,10-hexafluorophenanthrene-2,3,6,7-tetracarboxylic acid?
The IUPAC name of 1,4,5,8,9,10-hexafluorophenanthrene-2,3,6,7-tetracarboxylic acid (CID 23304001) is 1,4,5,8,9,10-hexafluorophenanthrene-2,3,6,7-tetracarboxylic acid.
What is the SMILES notation for 1,4,5,8,9,10-hexafluorophenanthrene-2,3,6,7-tetracarboxylic acid?
The canonical SMILES for 1,4,5,8,9,10-hexafluorophenanthrene-2,3,6,7-tetracarboxylic acid is O=C(O)c1c(C(=O)O)c(F)c2c(c1F)c(F)c(F)c1c(F)c(C(=O)O)c(C(=O)O)c(F)c12.
What is the InChIKey of 1,4,5,8,9,10-hexafluorophenanthrene-2,3,6,7-tetracarboxylic acid?
The InChIKey is LYZTXIWFWMAWDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H4F6O8/c19-9-1-2-4(12(22)8(18(31)32)6(10(2)20)16(27)28)14(24)13(23)3(1)11(21)7(17(29)30)5(9)15(25)26/h(H,25,26)(H,27,28)(H,29,30)(H,31,32).
What are the key properties of 1,4,5,8,9,10-hexafluorophenanthrene-2,3,6,7-tetracarboxylic acid?
1,4,5,8,9,10-hexafluorophenanthrene-2,3,6,7-tetracarboxylic acid has a molecular weight of 462.21 g/mol, XLogP of 3.62, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,5,8,9,10-hexafluorophenanthrene-2,3,6,7-tetracarboxylic acid is sourced from PubChem (CID 23304001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).