disodium;2,3,4,5-tetrachloro-6-(2,7-di(131I)iodo-4,5-diiodo-3-oxido-6-oxoxanthen-9-yl)(131I2)benzoate

C20H2Cl4I4Na2O5 — CID 134156256

IUPACdisodium;2,3,4,5-tetrachloro-6-(2,7-di(131I)iodo-4,5-diiodo-3-oxido-6-oxoxanthen-9-yl)(131I2)benzoate
SMILESO=C([O-])c1c(Cl)c(Cl)c(Cl)c(Cl)c1-c1c2cc([131I])c(=O)c(I)c-2oc2c(I)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;;
InChIKeyUWBXIFCTIZXXLS-PTZVIXQTSA-L
MW1025.64 g/mol
LogP1.04
Rot. Bonds2

About disodium;2,3,4,5-tetrachloro-6-(2,7-di(131I)iodo-4,5-diiodo-3-oxido-6-oxoxanthen-9-yl)(131I2)benzoate

disodium;2,3,4,5-tetrachloro-6-(2,7-di(131I)iodo-4,5-diiodo-3-oxido-6-oxoxanthen-9-yl)(131I2)benzoate (PubChem CID 134156256) has the molecular formula C20H2Cl4I4Na2O5 and a molecular weight of 1025.64 g/mol. Its IUPAC name is disodium;2,3,4,5-tetrachloro-6-(2,7-di(131I)iodo-4,5-diiodo-3-oxido-6-oxoxanthen-9-yl)(131I2)benzoate.

Molecular Properties

Compound Namedisodium;2,3,4,5-tetrachloro-6-(2,7-di(131I)iodo-4,5-diiodo-3-oxido-6-oxoxanthen-9-yl)(131I2)benzoate
PubChem CID134156256
Molecular FormulaC20H2Cl4I4Na2O5
Molecular Weight1025.64 g/mol
Exact Mass1023.47
IUPAC Namedisodium;2,3,4,5-tetrachloro-6-(2,7-di(131I)iodo-4,5-diiodo-3-oxido-6-oxoxanthen-9-yl)(131I2)benzoate
SMILESO=C([O-])c1c(Cl)c(Cl)c(Cl)c(Cl)c1-c1c2cc([131I])c(=O)c(I)c-2oc2c(I)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;;
InChIKeyUWBXIFCTIZXXLS-PTZVIXQTSA-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 ≤ 5001025.64
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'}

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Frequently Asked Questions

What is the IUPAC name of disodium;2,3,4,5-tetrachloro-6-(2,7-di(131I)iodo-4,5-diiodo-3-oxido-6-oxoxanthen-9-yl)(131I2)benzoate?
The IUPAC name of disodium;2,3,4,5-tetrachloro-6-(2,7-di(131I)iodo-4,5-diiodo-3-oxido-6-oxoxanthen-9-yl)(131I2)benzoate (CID 134156256) is disodium;2,3,4,5-tetrachloro-6-(2,7-di(131I)iodo-4,5-diiodo-3-oxido-6-oxoxanthen-9-yl)(131I2)benzoate.
What is the SMILES notation for disodium;2,3,4,5-tetrachloro-6-(2,7-di(131I)iodo-4,5-diiodo-3-oxido-6-oxoxanthen-9-yl)(131I2)benzoate?
The canonical SMILES for disodium;2,3,4,5-tetrachloro-6-(2,7-di(131I)iodo-4,5-diiodo-3-oxido-6-oxoxanthen-9-yl)(131I2)benzoate is O=C([O-])c1c(Cl)c(Cl)c(Cl)c(Cl)c1-c1c2cc([131I])c(=O)c(I)c-2oc2c(I)c([O-])c([131I])cc12.[Na+].[Na+].
What is the InChIKey of disodium;2,3,4,5-tetrachloro-6-(2,7-di(131I)iodo-4,5-diiodo-3-oxido-6-oxoxanthen-9-yl)(131I2)benzoate?
The InChIKey is UWBXIFCTIZXXLS-PTZVIXQTSA-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;;.
What are the key properties of disodium;2,3,4,5-tetrachloro-6-(2,7-di(131I)iodo-4,5-diiodo-3-oxido-6-oxoxanthen-9-yl)(131I2)benzoate?
disodium;2,3,4,5-tetrachloro-6-(2,7-di(131I)iodo-4,5-diiodo-3-oxido-6-oxoxanthen-9-yl)(131I2)benzoate has a molecular weight of 1025.64 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-(2,7-di(131I)iodo-4,5-diiodo-3-oxido-6-oxoxanthen-9-yl)(131I2)benzoate is sourced from PubChem (CID 134156256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).