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

C20H4Br2Cl4Na2O5 — CID 15842095

IUPACdisodium;4',5'-dibromo-4,5,6,7-tetrachloro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate
SMILESO=C1OC2(c3ccc([O-])c(Br)c3Oc3c2ccc([O-])c3Br)c2c(Cl)c(Cl)c(Cl)c(Cl)c21.[Na+].[Na+]
InChIInChI=1S/C20H6Br2Cl4O5.2Na/c21-11-7(27)3-1-5-17(11)30-18-6(2-4-8(28)12(18)22)20(5)10-9(19(29)31-20)13(23)15(25)16(26)14(10)24;;/h1-4,27-28H;;/q;2*+1/p-2
InChIKeyXGBJWULMDVLNAI-UHFFFAOYSA-L
MW671.85 g/mol
LogP0.55
Rot. Bonds

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

disodium;4',5'-dibromo-4,5,6,7-tetrachloro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate (PubChem CID 15842095) has the molecular formula C20H4Br2Cl4Na2O5 and a molecular weight of 671.85 g/mol. Its IUPAC name is disodium;4',5'-dibromo-4,5,6,7-tetrachloro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate.

Molecular Properties

Compound Namedisodium;4',5'-dibromo-4,5,6,7-tetrachloro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate
PubChem CID15842095
Molecular FormulaC20H4Br2Cl4Na2O5
Molecular Weight671.85 g/mol
Exact Mass667.70
IUPAC Namedisodium;4',5'-dibromo-4,5,6,7-tetrachloro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate
SMILESO=C1OC2(c3ccc([O-])c(Br)c3Oc3c2ccc([O-])c3Br)c2c(Cl)c(Cl)c(Cl)c(Cl)c21.[Na+].[Na+]
InChIInChI=1S/C20H6Br2Cl4O5.2Na/c21-11-7(27)3-1-5-17(11)30-18-6(2-4-8(28)12(18)22)20(5)10-9(19(29)31-20)13(23)15(25)16(26)14(10)24;;/h1-4,27-28H;;/q;2*+1/p-2
InChIKeyXGBJWULMDVLNAI-UHFFFAOYSA-L
XLogP0.55
TPSA81.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500671.85
LogP ≤ 50.55
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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Related Compounds

dialuminum;tris(4',5'-dibromo-4,5,6,7-tetrachloro-2',7'-diethyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate)
CID 71765452
sodium 4,5,6,7-tetrachloro-2',4',5',7'-tetraiodo-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate
CID 86346652
disodium;4-[4,5,6,7-tetrachloro-1-(4-oxidophenyl)-3-oxo-2-benzofuran-1-yl]phenolate
CID 71586754
4',5'-dibromo-4,7-dichloro-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 102445123
dipotassium;2',4',5',7'-tetrabromo-4,7-dichloro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate
CID 22948
dipotassium;hydride;4,5,6,7-tetrachloro-3',6'-dihydroxy-2',4',5',7'-tetraiodospiro[2-benzofuran-3,9'-xanthene]-1-one
CID 173188562
4,5,6,7-tetrachloro-3',6'-dihydroxy-4',5'-diiodo-2',7'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 155184558
potassium 4,5,6,7-tetrachloro-6'-[cyclohexa-1,5-dien-1-yl(methyl)amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-olate
CID 156842411
5,6-diamino-4,7-dichloro-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 67570326
1',2',4',5,6,7-hexachloro-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxylic acid
CID 54206211
3-[2,4-bis(diethylamino)phenyl]-4,5,6,7-tetrachloro-3-[4-(diethylamino)-2-methylphenyl]-2-benzofuran-1-one
CID 54382194
4,5,6,7-tetrabromo-4'-chloro-3',6'-dihydroxy-2',5',7'-triiodospiro[2-benzofuran-3,9'-xanthene]-1-one
CID 51037209

Frequently Asked Questions

What is the IUPAC name of disodium;4',5'-dibromo-4,5,6,7-tetrachloro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate?
The IUPAC name of disodium;4',5'-dibromo-4,5,6,7-tetrachloro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate (CID 15842095) is disodium;4',5'-dibromo-4,5,6,7-tetrachloro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate.
What is the SMILES notation for disodium;4',5'-dibromo-4,5,6,7-tetrachloro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate?
The canonical SMILES for disodium;4',5'-dibromo-4,5,6,7-tetrachloro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate is O=C1OC2(c3ccc([O-])c(Br)c3Oc3c2ccc([O-])c3Br)c2c(Cl)c(Cl)c(Cl)c(Cl)c21.[Na+].[Na+].
What is the InChIKey of disodium;4',5'-dibromo-4,5,6,7-tetrachloro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate?
The InChIKey is XGBJWULMDVLNAI-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H6Br2Cl4O5.2Na/c21-11-7(27)3-1-5-17(11)30-18-6(2-4-8(28)12(18)22)20(5)10-9(19(29)31-20)13(23)15(25)16(26)14(10)24;;/h1-4,27-28H;;/q;2*+1/p-2.
What are the key properties of disodium;4',5'-dibromo-4,5,6,7-tetrachloro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate?
disodium;4',5'-dibromo-4,5,6,7-tetrachloro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate has a molecular weight of 671.85 g/mol, XLogP of 0.55, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;4',5'-dibromo-4,5,6,7-tetrachloro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate is sourced from PubChem (CID 15842095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).