Spiro(isobenzofuran-1(3H),9'-(9H)xanthen)-3-one, 3',6'-dihydroxy-2',4',5',7'-tetraiodo-, aluminum salt (3:2)

C20H8AlI4O5 — CID 67042721

IUPAC—
SMILESO=C1OC2(c3ccccc31)c1cc(I)c(O)c(I)c1Oc1c2cc(I)c(O)c1I.[Al]
InChIInChI=1S/C20H8I4O5.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;
InChIKeyOHIANNHOPJYTOK-UHFFFAOYSA-N
MW862.88 g/mol
LogP5.70
Rot. Bonds

About Spiro(isobenzofuran-1(3H),9'-(9H)xanthen)-3-one, 3',6'-dihydroxy-2',4',5',7'-tetraiodo-, aluminum salt (3:2)

Spiro(isobenzofuran-1(3H),9'-(9H)xanthen)-3-one, 3',6'-dihydroxy-2',4',5',7'-tetraiodo-, aluminum salt (3:2) (PubChem CID 67042721) has the molecular formula C20H8AlI4O5 and a molecular weight of 862.88 g/mol.

Molecular Properties

Compound NameSpiro(isobenzofuran-1(3H),9'-(9H)xanthen)-3-one, 3',6'-dihydroxy-2',4',5',7'-tetraiodo-, aluminum salt (3:2)
PubChem CID67042721
Molecular FormulaC20H8AlI4O5
Molecular Weight862.88 g/mol
Exact Mass862.64
IUPAC Name—
SMILESO=C1OC2(c3ccccc31)c1cc(I)c(O)c(I)c1Oc1c2cc(I)c(O)c1I.[Al]
InChIInChI=1S/C20H8I4O5.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;
InChIKeyOHIANNHOPJYTOK-UHFFFAOYSA-N
XLogP5.70
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500862.88
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3',6'-dihydroxy-4',5'-diiodo-2',7'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 25113374
3',6'-dihydroxy-2',4,4',5,5',7'-hexaiodospiro[2-benzofuran-3,9'-xanthene]-1-one
CID 22256072
3',6'-dihydroxy-2',4',5',7'-tetraiodospiro[2-benzofuran-3,9'-xanthene]-1-one;2-(2,4,5,7-tetraiodo-3-oxido-6-oxoxanthen-9-yl)benzoate
CID 160978388
ditert-butyl 2',4',5',7'-tetraiodo-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-dicarboperoxoate
CID 139620188
sodium;hydride;2',4',5',7'-tetrabromo-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 154825144
3-(4-hydroxy-2,6-diiodophenyl)-3-(4-hydroxy-3,5-diiodophenyl)-2-benzofuran-1-one
CID 71720517
7-chloro-3',6'-dihydroxy-2',4,4',5,5',7'-hexaiodospiro[2-benzofuran-3,9'-xanthene]-1-one
CID 11607760
dipotassium;hydride;4,5,6,7-tetrachloro-3',6'-dihydroxy-2',4',5',7'-tetraiodospiro[2-benzofuran-3,9'-xanthene]-1-one
CID 173188562
2',4',5',7'-tetrabromo-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate
CID 4677702
cadmium;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 174867463
4,5,6,7-tetrabromo-4'-chloro-3',6'-dihydroxy-2',5',7'-triiodospiro[2-benzofuran-3,9'-xanthene]-1-one
CID 51037209
3',6'-dihydroxy-1',2',4,4',5',7',8'-heptaiodospiro[2-benzofuran-3,9'-xanthene]-1-one
CID 142907383

Frequently Asked Questions

What is the IUPAC name of Spiro(isobenzofuran-1(3H),9'-(9H)xanthen)-3-one, 3',6'-dihydroxy-2',4',5',7'-tetraiodo-, aluminum salt (3:2)?
The IUPAC name of Spiro(isobenzofuran-1(3H),9'-(9H)xanthen)-3-one, 3',6'-dihydroxy-2',4',5',7'-tetraiodo-, aluminum salt (3:2) (CID 67042721) is not available.
What is the SMILES notation for Spiro(isobenzofuran-1(3H),9'-(9H)xanthen)-3-one, 3',6'-dihydroxy-2',4',5',7'-tetraiodo-, aluminum salt (3:2)?
The canonical SMILES for Spiro(isobenzofuran-1(3H),9'-(9H)xanthen)-3-one, 3',6'-dihydroxy-2',4',5',7'-tetraiodo-, aluminum salt (3:2) is O=C1OC2(c3ccccc31)c1cc(I)c(O)c(I)c1Oc1c2cc(I)c(O)c1I.[Al].
What is the InChIKey of Spiro(isobenzofuran-1(3H),9'-(9H)xanthen)-3-one, 3',6'-dihydroxy-2',4',5',7'-tetraiodo-, aluminum salt (3:2)?
The InChIKey is OHIANNHOPJYTOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H8I4O5.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;.
What are the key properties of Spiro(isobenzofuran-1(3H),9'-(9H)xanthen)-3-one, 3',6'-dihydroxy-2',4',5',7'-tetraiodo-, aluminum salt (3:2)?
Spiro(isobenzofuran-1(3H),9'-(9H)xanthen)-3-one, 3',6'-dihydroxy-2',4',5',7'-tetraiodo-, aluminum salt (3:2) has a molecular weight of 862.88 g/mol, XLogP of 5.70, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for Spiro(isobenzofuran-1(3H),9'-(9H)xanthen)-3-one, 3',6'-dihydroxy-2',4',5',7'-tetraiodo-, aluminum salt (3:2) is sourced from PubChem (CID 67042721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).