sodium 2,4,5,7-tetraiodo-6-oxo-9-phenylxanthen-3-olate

C19H7I4NaO3 — CID 166508188

IUPACsodium 2,4,5,7-tetraiodo-6-oxo-9-phenylxanthen-3-olate
SMILESO=c1c(I)cc2c(-c3ccccc3)c3cc(I)c([O-])c(I)c3oc-2c1I.[Na+]
InChIInChI=1S/C19H8I4O3.Na/c20-11-6-9-13(8-4-2-1-3-5-8)10-7-12(21)17(25)15(23)19(10)26-18(9)14(22)16(11)24;/h1-7,24H;/q;+1/p-1
InChIKeyNADPPHRCOAEYOZ-UHFFFAOYSA-M
MW813.87 g/mol
LogP3.06
Rot. Bonds1

About sodium 2,4,5,7-tetraiodo-6-oxo-9-phenylxanthen-3-olate

sodium 2,4,5,7-tetraiodo-6-oxo-9-phenylxanthen-3-olate (PubChem CID 166508188) has the molecular formula C19H7I4NaO3 and a molecular weight of 813.87 g/mol. Its IUPAC name is sodium 2,4,5,7-tetraiodo-6-oxo-9-phenylxanthen-3-olate.

Molecular Properties

Compound Namesodium 2,4,5,7-tetraiodo-6-oxo-9-phenylxanthen-3-olate
PubChem CID166508188
Molecular FormulaC19H7I4NaO3
Molecular Weight813.87 g/mol
Exact Mass813.65
IUPAC Namesodium 2,4,5,7-tetraiodo-6-oxo-9-phenylxanthen-3-olate
SMILESO=c1c(I)cc2c(-c3ccccc3)c3cc(I)c([O-])c(I)c3oc-2c1I.[Na+]
InChIInChI=1S/C19H8I4O3.Na/c20-11-6-9-13(8-4-2-1-3-5-8)10-7-12(21)17(25)15(23)19(10)26-18(9)14(22)16(11)24;/h1-7,24H;/q;+1/p-1
InChIKeyNADPPHRCOAEYOZ-UHFFFAOYSA-M
XLogP3.06
TPSA53.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500813.87
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

disodium;azane;2-(2,4,5,7-tetraiodo-3-oxido-6-oxoxanthen-9-yl)benzoate
CID 173114446
sodium 2-(3-hydroxy-2,4,5,7-tetraiodo-6-oxoxanthen-9-yl)benzoic acid
CID 54609388
tert-butyl 2-(3-hydroxy-2,4,5,7-tetraiodo-6-oxoxanthen-9-yl)benzenecarboperoxoate
CID 100919714
6-hydroxy-2,4,5-triiodo-7-methyl-9-(2,3,4,5-tetrachlorophenyl)xanthen-3-one
CID 135298546
disodium;2,3,4,5-tetrachloro-6-(2,7-di(125I)iodo-4,5-diiodo-3-oxido-6-oxoxanthen-9-yl)(125I2)benzoate
CID 134156299
4,5-dichloro-6-hydroxy-2,7-dimethoxy-9-phenylxanthen-3-one;ethane
CID 91094390
2,3,4,5-tetrachloro-6-(2,5-dichloro-3-hydroxy-4,7-diiodo-6-oxoxanthen-9-yl)benzoic acid
CID 87244217
7-iodo-2,3-diphenyl-1-benzofuran
CID 633887
3-iodo-6,7-dimethoxy-2-phenylchromen-4-one
CID 11718442
3-iodo-6-methyl-2-phenylchromen-4-one
CID 164665609
2,3,4,5-tetrachloro-6-(3-hydroxy-2,7-diiodo-4,5-dimethyl-6-oxoxanthen-9-yl)benzoic acid
CID 46898230
sodium 6-oxo-9-phenylxanthen-3-olate
CID 20719195

Frequently Asked Questions

What is the IUPAC name of sodium 2,4,5,7-tetraiodo-6-oxo-9-phenylxanthen-3-olate?
The IUPAC name of sodium 2,4,5,7-tetraiodo-6-oxo-9-phenylxanthen-3-olate (CID 166508188) is sodium 2,4,5,7-tetraiodo-6-oxo-9-phenylxanthen-3-olate.
What is the SMILES notation for sodium 2,4,5,7-tetraiodo-6-oxo-9-phenylxanthen-3-olate?
The canonical SMILES for sodium 2,4,5,7-tetraiodo-6-oxo-9-phenylxanthen-3-olate is O=c1c(I)cc2c(-c3ccccc3)c3cc(I)c([O-])c(I)c3oc-2c1I.[Na+].
What is the InChIKey of sodium 2,4,5,7-tetraiodo-6-oxo-9-phenylxanthen-3-olate?
The InChIKey is NADPPHRCOAEYOZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H8I4O3.Na/c20-11-6-9-13(8-4-2-1-3-5-8)10-7-12(21)17(25)15(23)19(10)26-18(9)14(22)16(11)24;/h1-7,24H;/q;+1/p-1.
What are the key properties of sodium 2,4,5,7-tetraiodo-6-oxo-9-phenylxanthen-3-olate?
sodium 2,4,5,7-tetraiodo-6-oxo-9-phenylxanthen-3-olate has a molecular weight of 813.87 g/mol, XLogP of 3.06, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2,4,5,7-tetraiodo-6-oxo-9-phenylxanthen-3-olate is sourced from PubChem (CID 166508188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).