aluminum 2',4',5',7'-tetrabromo-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate

C20H6AlBr4O5+ — CID 6451297

IUPACaluminum 2',4',5',7'-tetrabromo-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate
SMILESO=C1OC2(c3ccccc31)c1cc(Br)c([O-])c(Br)c1Oc1c2cc(Br)c([O-])c1Br.[Al+3]
InChIInChI=1S/C20H8Br4O5.Al/c21-11-5-9-17(13(23)15(11)25)28-18-10(6-12(22)16(26)14(18)24)20(9)8-4-2-1-3-7(8)19(27)29-20;/h1-6,25-26H;/q;+3/p-2
InChIKeyXRFCUEOWYOXQRI-UHFFFAOYSA-L
MW672.86 g/mol
LogP5.07
Rot. Bonds

About aluminum 2',4',5',7'-tetrabromo-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate

aluminum 2',4',5',7'-tetrabromo-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate (PubChem CID 6451297) has the molecular formula C20H6AlBr4O5+ and a molecular weight of 672.86 g/mol. Its IUPAC name is aluminum 2',4',5',7'-tetrabromo-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate.

Molecular Properties

Compound Namealuminum 2',4',5',7'-tetrabromo-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate
PubChem CID6451297
Molecular FormulaC20H6AlBr4O5+
Molecular Weight672.86 g/mol
Exact Mass668.68
IUPAC Namealuminum 2',4',5',7'-tetrabromo-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate
SMILESO=C1OC2(c3ccccc31)c1cc(Br)c([O-])c(Br)c1Oc1c2cc(Br)c([O-])c1Br.[Al+3]
InChIInChI=1S/C20H8Br4O5.Al/c21-11-5-9-17(13(23)15(11)25)28-18-10(6-12(22)16(26)14(18)24)20(9)8-4-2-1-3-7(8)19(27)29-20;/h1-6,25-26H;/q;+3/p-2
InChIKeyXRFCUEOWYOXQRI-UHFFFAOYSA-L
XLogP5.07
TPSA81.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.86
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of aluminum 2',4',5',7'-tetrabromo-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate?
The IUPAC name of aluminum 2',4',5',7'-tetrabromo-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate (CID 6451297) is aluminum 2',4',5',7'-tetrabromo-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate.
What is the SMILES notation for aluminum 2',4',5',7'-tetrabromo-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate?
The canonical SMILES for aluminum 2',4',5',7'-tetrabromo-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate is O=C1OC2(c3ccccc31)c1cc(Br)c([O-])c(Br)c1Oc1c2cc(Br)c([O-])c1Br.[Al+3].
What is the InChIKey of aluminum 2',4',5',7'-tetrabromo-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate?
The InChIKey is XRFCUEOWYOXQRI-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H8Br4O5.Al/c21-11-5-9-17(13(23)15(11)25)28-18-10(6-12(22)16(26)14(18)24)20(9)8-4-2-1-3-7(8)19(27)29-20;/h1-6,25-26H;/q;+3/p-2.
What are the key properties of aluminum 2',4',5',7'-tetrabromo-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate?
aluminum 2',4',5',7'-tetrabromo-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate has a molecular weight of 672.86 g/mol, XLogP of 5.07, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for aluminum 2',4',5',7'-tetrabromo-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate is sourced from PubChem (CID 6451297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).