disodium;2,3,4,5-tetrachloro-6-(2,4,5,7-tetra(131I)iodo-3-oxido-6-oxoxanthen-9-yl)(131I4)benzoate

C20H2Cl4I4Na2O5 — CID 23725011

IUPACdisodium;2,3,4,5-tetrachloro-6-(2,4,5,7-tetra(131I)iodo-3-oxido-6-oxoxanthen-9-yl)(131I4)benzoate
SMILESO=C([O-])c1c(Cl)c(Cl)c(Cl)c(Cl)c1-c1c2cc([131I])c(=O)c([131I])c-2oc2c([131I])c([O-])c([131I])cc12.[Na+].[Na+]
InChIInChI=1S/C20H4Cl4I4O5.2Na/c21-10-8(9(20(31)32)11(22)13(24)12(10)23)7-3-1-5(25)16(29)14(27)18(3)33-19-4(7)2-6(26)17(30)15(19)28;;/h1-2,29H,(H,31,32);;/q;2*+1/p-2/i25+4,26+4,27+4,28+4;;
InChIKeyUWBXIFCTIZXXLS-SZIYIJPFSA-L
MW1033.65 g/mol
LogP1.04
Rot. Bonds2

About disodium;2,3,4,5-tetrachloro-6-(2,4,5,7-tetra(131I)iodo-3-oxido-6-oxoxanthen-9-yl)(131I4)benzoate

disodium;2,3,4,5-tetrachloro-6-(2,4,5,7-tetra(131I)iodo-3-oxido-6-oxoxanthen-9-yl)(131I4)benzoate (PubChem CID 23725011) has the molecular formula C20H2Cl4I4Na2O5 and a molecular weight of 1033.65 g/mol. Its IUPAC name is disodium;2,3,4,5-tetrachloro-6-(2,4,5,7-tetra(131I)iodo-3-oxido-6-oxoxanthen-9-yl)(131I4)benzoate.

Molecular Properties

Compound Namedisodium;2,3,4,5-tetrachloro-6-(2,4,5,7-tetra(131I)iodo-3-oxido-6-oxoxanthen-9-yl)(131I4)benzoate
PubChem CID23725011
Molecular FormulaC20H2Cl4I4Na2O5
Molecular Weight1033.65 g/mol
Exact Mass1031.47
IUPAC Namedisodium;2,3,4,5-tetrachloro-6-(2,4,5,7-tetra(131I)iodo-3-oxido-6-oxoxanthen-9-yl)(131I4)benzoate
SMILESO=C([O-])c1c(Cl)c(Cl)c(Cl)c(Cl)c1-c1c2cc([131I])c(=O)c([131I])c-2oc2c([131I])c([O-])c([131I])cc12.[Na+].[Na+]
InChIInChI=1S/C20H4Cl4I4O5.2Na/c21-10-8(9(20(31)32)11(22)13(24)12(10)23)7-3-1-5(25)16(29)14(27)18(3)33-19-4(7)2-6(26)17(30)15(19)28;;/h1-2,29H,(H,31,32);;/q;2*+1/p-2/i25+4,26+4,27+4,28+4;;
InChIKeyUWBXIFCTIZXXLS-SZIYIJPFSA-L
XLogP1.04
TPSA93.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001033.65
LogP ≤ 51.04
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze disodium;2,3,4,5-tetrachloro-6-(2,4,5,7-tetra(131I)iodo-3-oxido-6-oxoxanthen-9-yl)(131I4)benzoate with MolForge

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

Launch Full Analysis

Related Compounds

CID 32343
CID 32343
CID 69439
CID 69439
CID 25473
CID 25473
CID 6097185
CID 6097185
CID 25474
CID 25474
CID 3856851
CID 3856851
CID 13954974
CID 13954974
CID 14534555
CID 14534555
CID 52942151
CID 52942151
CID 275509
CID 275509
CID 134156256
CID 134156256
CID 4526798
CID 4526798

Frequently Asked Questions

What is the IUPAC name of disodium;2,3,4,5-tetrachloro-6-(2,4,5,7-tetra(131I)iodo-3-oxido-6-oxoxanthen-9-yl)(131I4)benzoate?
The IUPAC name of disodium;2,3,4,5-tetrachloro-6-(2,4,5,7-tetra(131I)iodo-3-oxido-6-oxoxanthen-9-yl)(131I4)benzoate (CID 23725011) is disodium;2,3,4,5-tetrachloro-6-(2,4,5,7-tetra(131I)iodo-3-oxido-6-oxoxanthen-9-yl)(131I4)benzoate.
What is the SMILES notation for disodium;2,3,4,5-tetrachloro-6-(2,4,5,7-tetra(131I)iodo-3-oxido-6-oxoxanthen-9-yl)(131I4)benzoate?
The canonical SMILES for disodium;2,3,4,5-tetrachloro-6-(2,4,5,7-tetra(131I)iodo-3-oxido-6-oxoxanthen-9-yl)(131I4)benzoate is O=C([O-])c1c(Cl)c(Cl)c(Cl)c(Cl)c1-c1c2cc([131I])c(=O)c([131I])c-2oc2c([131I])c([O-])c([131I])cc12.[Na+].[Na+].
What is the InChIKey of disodium;2,3,4,5-tetrachloro-6-(2,4,5,7-tetra(131I)iodo-3-oxido-6-oxoxanthen-9-yl)(131I4)benzoate?
The InChIKey is UWBXIFCTIZXXLS-SZIYIJPFSA-L. The full InChI is InChI=1S/C20H4Cl4I4O5.2Na/c21-10-8(9(20(31)32)11(22)13(24)12(10)23)7-3-1-5(25)16(29)14(27)18(3)33-19-4(7)2-6(26)17(30)15(19)28;;/h1-2,29H,(H,31,32);;/q;2*+1/p-2/i25+4,26+4,27+4,28+4;;.
What are the key properties of disodium;2,3,4,5-tetrachloro-6-(2,4,5,7-tetra(131I)iodo-3-oxido-6-oxoxanthen-9-yl)(131I4)benzoate?
disodium;2,3,4,5-tetrachloro-6-(2,4,5,7-tetra(131I)iodo-3-oxido-6-oxoxanthen-9-yl)(131I4)benzoate has a molecular weight of 1033.65 g/mol, XLogP of 1.04, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2,3,4,5-tetrachloro-6-(2,4,5,7-tetra(131I)iodo-3-oxido-6-oxoxanthen-9-yl)(131I4)benzoate is sourced from PubChem (CID 23725011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).