disodium;3,6-dichloro-2-(4,5-dibromo-3-oxido-6-oxoxanthen-9-yl)benzoate

C20H6Br2Cl2Na2O5 — CID 102445124

IUPACdisodium;3,6-dichloro-2-(4,5-dibromo-3-oxido-6-oxoxanthen-9-yl)benzoate
SMILESO=C([O-])c1c(Cl)ccc(Cl)c1-c1c2ccc(=O)c(Br)c-2oc2c(Br)c([O-])ccc12.[Na+].[Na+]
InChIInChI=1S/C20H8Br2Cl2O5.2Na/c21-16-11(25)5-1-7-13(14-9(23)3-4-10(24)15(14)20(27)28)8-2-6-12(26)17(22)19(8)29-18(7)16;;/h1-6,25H,(H,27,28);;/q;2*+1/p-2
InChIKeyGYPXANNYCDCADH-UHFFFAOYSA-L
MW602.96 g/mol
LogP-1.16
Rot. Bonds2

About disodium;3,6-dichloro-2-(4,5-dibromo-3-oxido-6-oxoxanthen-9-yl)benzoate

disodium;3,6-dichloro-2-(4,5-dibromo-3-oxido-6-oxoxanthen-9-yl)benzoate (PubChem CID 102445124) has the molecular formula C20H6Br2Cl2Na2O5 and a molecular weight of 602.96 g/mol. Its IUPAC name is disodium;3,6-dichloro-2-(4,5-dibromo-3-oxido-6-oxoxanthen-9-yl)benzoate.

Molecular Properties

Compound Namedisodium;3,6-dichloro-2-(4,5-dibromo-3-oxido-6-oxoxanthen-9-yl)benzoate
PubChem CID102445124
Molecular FormulaC20H6Br2Cl2Na2O5
Molecular Weight602.96 g/mol
Exact Mass599.78
IUPAC Namedisodium;3,6-dichloro-2-(4,5-dibromo-3-oxido-6-oxoxanthen-9-yl)benzoate
SMILESO=C([O-])c1c(Cl)ccc(Cl)c1-c1c2ccc(=O)c(Br)c-2oc2c(Br)c([O-])ccc12.[Na+].[Na+]
InChIInChI=1S/C20H8Br2Cl2O5.2Na/c21-16-11(25)5-1-7-13(14-9(23)3-4-10(24)15(14)20(27)28)8-2-6-12(26)17(22)19(8)29-18(7)16;;/h1-6,25H,(H,27,28);;/q;2*+1/p-2
InChIKeyGYPXANNYCDCADH-UHFFFAOYSA-L
XLogP-1.16
TPSA93.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.96
LogP ≤ 5-1.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze disodium;3,6-dichloro-2-(4,5-dibromo-3-oxido-6-oxoxanthen-9-yl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of disodium;3,6-dichloro-2-(4,5-dibromo-3-oxido-6-oxoxanthen-9-yl)benzoate?
The IUPAC name of disodium;3,6-dichloro-2-(4,5-dibromo-3-oxido-6-oxoxanthen-9-yl)benzoate (CID 102445124) is disodium;3,6-dichloro-2-(4,5-dibromo-3-oxido-6-oxoxanthen-9-yl)benzoate.
What is the SMILES notation for disodium;3,6-dichloro-2-(4,5-dibromo-3-oxido-6-oxoxanthen-9-yl)benzoate?
The canonical SMILES for disodium;3,6-dichloro-2-(4,5-dibromo-3-oxido-6-oxoxanthen-9-yl)benzoate is O=C([O-])c1c(Cl)ccc(Cl)c1-c1c2ccc(=O)c(Br)c-2oc2c(Br)c([O-])ccc12.[Na+].[Na+].
What is the InChIKey of disodium;3,6-dichloro-2-(4,5-dibromo-3-oxido-6-oxoxanthen-9-yl)benzoate?
The InChIKey is GYPXANNYCDCADH-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H8Br2Cl2O5.2Na/c21-16-11(25)5-1-7-13(14-9(23)3-4-10(24)15(14)20(27)28)8-2-6-12(26)17(22)19(8)29-18(7)16;;/h1-6,25H,(H,27,28);;/q;2*+1/p-2.
What are the key properties of disodium;3,6-dichloro-2-(4,5-dibromo-3-oxido-6-oxoxanthen-9-yl)benzoate?
disodium;3,6-dichloro-2-(4,5-dibromo-3-oxido-6-oxoxanthen-9-yl)benzoate has a molecular weight of 602.96 g/mol, XLogP of -1.16, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;3,6-dichloro-2-(4,5-dibromo-3-oxido-6-oxoxanthen-9-yl)benzoate is sourced from PubChem (CID 102445124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).