5-tert-butyl-1,2,3,4-tetrafluoro-8-hydroxyanthracene-9,10-dione

C18H12F4O3 — CID 150773973

IUPAC5-tert-butyl-1,2,3,4-tetrafluoro-8-hydroxyanthracene-9,10-dione
SMILESCC(C)(C)c1ccc(O)c2c1C(=O)c1c(F)c(F)c(F)c(F)c1C2=O
InChIInChI=1S/C18H12F4O3/c1-18(2,3)6-4-5-7(23)9-8(6)16(24)10-11(17(9)25)13(20)15(22)14(21)12(10)19/h4-5,23H,1-3H3
InChIKeyKALRTYCWZJHAGC-UHFFFAOYSA-N
MW352.28 g/mol
LogP4.02
Rot. Bonds

About 5-tert-butyl-1,2,3,4-tetrafluoro-8-hydroxyanthracene-9,10-dione

5-tert-butyl-1,2,3,4-tetrafluoro-8-hydroxyanthracene-9,10-dione (PubChem CID 150773973) has the molecular formula C18H12F4O3 and a molecular weight of 352.28 g/mol. Its IUPAC name is 5-tert-butyl-1,2,3,4-tetrafluoro-8-hydroxyanthracene-9,10-dione.

Molecular Properties

Compound Name5-tert-butyl-1,2,3,4-tetrafluoro-8-hydroxyanthracene-9,10-dione
PubChem CID150773973
Molecular FormulaC18H12F4O3
Molecular Weight352.28 g/mol
Exact Mass352.07
IUPAC Name5-tert-butyl-1,2,3,4-tetrafluoro-8-hydroxyanthracene-9,10-dione
SMILESCC(C)(C)c1ccc(O)c2c1C(=O)c1c(F)c(F)c(F)c(F)c1C2=O
InChIInChI=1S/C18H12F4O3/c1-18(2,3)6-4-5-7(23)9-8(6)16(24)10-11(17(9)25)13(20)15(22)14(21)12(10)19/h4-5,23H,1-3H3
InChIKeyKALRTYCWZJHAGC-UHFFFAOYSA-N
XLogP4.02
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.28
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1,2,3,4-tetrafluoro-8-hydroxyanthracene-9,10-dione?
The IUPAC name of 5-tert-butyl-1,2,3,4-tetrafluoro-8-hydroxyanthracene-9,10-dione (CID 150773973) is 5-tert-butyl-1,2,3,4-tetrafluoro-8-hydroxyanthracene-9,10-dione.
What is the SMILES notation for 5-tert-butyl-1,2,3,4-tetrafluoro-8-hydroxyanthracene-9,10-dione?
The canonical SMILES for 5-tert-butyl-1,2,3,4-tetrafluoro-8-hydroxyanthracene-9,10-dione is CC(C)(C)c1ccc(O)c2c1C(=O)c1c(F)c(F)c(F)c(F)c1C2=O.
What is the InChIKey of 5-tert-butyl-1,2,3,4-tetrafluoro-8-hydroxyanthracene-9,10-dione?
The InChIKey is KALRTYCWZJHAGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F4O3/c1-18(2,3)6-4-5-7(23)9-8(6)16(24)10-11(17(9)25)13(20)15(22)14(21)12(10)19/h4-5,23H,1-3H3.
What are the key properties of 5-tert-butyl-1,2,3,4-tetrafluoro-8-hydroxyanthracene-9,10-dione?
5-tert-butyl-1,2,3,4-tetrafluoro-8-hydroxyanthracene-9,10-dione has a molecular weight of 352.28 g/mol, XLogP of 4.02, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1,2,3,4-tetrafluoro-8-hydroxyanthracene-9,10-dione is sourced from PubChem (CID 150773973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).