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

C20H2Br4Cl4Na2O5 — CID 6433718

IUPACdisodium;2',4',5',7'-tetrabromo-4,5,6,7-tetrachloro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate
SMILESO=C1OC2(c3cc(Br)c([O-])c(Br)c3Oc3c2cc(Br)c([O-])c3Br)c2c(Cl)c(Cl)c(Cl)c(Cl)c21.[Na+].[Na+]
InChIInChI=1S/C20H4Br4Cl4O5.2Na/c21-5-1-3-17(9(23)15(5)29)32-18-4(2-6(22)16(30)10(18)24)20(3)8-7(19(31)33-20)11(25)13(27)14(28)12(8)26;;/h1-2,29-30H;;/q;2*+1/p-2
InChIKeyOOYIOIOOWUGAHD-UHFFFAOYSA-L
MW829.64 g/mol
LogP2.07
Rot. Bonds

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

disodium;2',4',5',7'-tetrabromo-4,5,6,7-tetrachloro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate (PubChem CID 6433718) has the molecular formula C20H2Br4Cl4Na2O5 and a molecular weight of 829.64 g/mol. Its IUPAC name is disodium;2',4',5',7'-tetrabromo-4,5,6,7-tetrachloro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate.

Molecular Properties

Compound Namedisodium;2',4',5',7'-tetrabromo-4,5,6,7-tetrachloro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate
PubChem CID6433718
Molecular FormulaC20H2Br4Cl4Na2O5
Molecular Weight829.64 g/mol
Exact Mass823.52
IUPAC Namedisodium;2',4',5',7'-tetrabromo-4,5,6,7-tetrachloro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate
SMILESO=C1OC2(c3cc(Br)c([O-])c(Br)c3Oc3c2cc(Br)c([O-])c3Br)c2c(Cl)c(Cl)c(Cl)c(Cl)c21.[Na+].[Na+]
InChIInChI=1S/C20H4Br4Cl4O5.2Na/c21-5-1-3-17(9(23)15(5)29)32-18-4(2-6(22)16(30)10(18)24)20(3)8-7(19(31)33-20)11(25)13(27)14(28)12(8)26;;/h1-2,29-30H;;/q;2*+1/p-2
InChIKeyOOYIOIOOWUGAHD-UHFFFAOYSA-L
XLogP2.07
TPSA81.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500829.64
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 disodium;2',4',5',7'-tetrabromo-4,5,6,7-tetrachloro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate?
The IUPAC name of disodium;2',4',5',7'-tetrabromo-4,5,6,7-tetrachloro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate (CID 6433718) is disodium;2',4',5',7'-tetrabromo-4,5,6,7-tetrachloro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate.
What is the SMILES notation for disodium;2',4',5',7'-tetrabromo-4,5,6,7-tetrachloro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate?
The canonical SMILES for disodium;2',4',5',7'-tetrabromo-4,5,6,7-tetrachloro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate is O=C1OC2(c3cc(Br)c([O-])c(Br)c3Oc3c2cc(Br)c([O-])c3Br)c2c(Cl)c(Cl)c(Cl)c(Cl)c21.[Na+].[Na+].
What is the InChIKey of disodium;2',4',5',7'-tetrabromo-4,5,6,7-tetrachloro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate?
The InChIKey is OOYIOIOOWUGAHD-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H4Br4Cl4O5.2Na/c21-5-1-3-17(9(23)15(5)29)32-18-4(2-6(22)16(30)10(18)24)20(3)8-7(19(31)33-20)11(25)13(27)14(28)12(8)26;;/h1-2,29-30H;;/q;2*+1/p-2.
What are the key properties of disodium;2',4',5',7'-tetrabromo-4,5,6,7-tetrachloro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate?
disodium;2',4',5',7'-tetrabromo-4,5,6,7-tetrachloro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate has a molecular weight of 829.64 g/mol, XLogP of 2.07, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2',4',5',7'-tetrabromo-4,5,6,7-tetrachloro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate is sourced from PubChem (CID 6433718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).