6-hydroxy-2,4,5,7-tetraiodo-9-(2,3,4,5-tetrachlorophenyl)xanthen-3-one

C19H4Cl4I4O3 — CID 14534565

IUPAC6-hydroxy-2,4,5,7-tetraiodo-9-(2,3,4,5-tetrachlorophenyl)xanthen-3-one
SMILESO=c1c(I)cc2c(-c3cc(Cl)c(Cl)c(Cl)c3Cl)c3cc(I)c(O)c(I)c3oc-2c1I
InChIInChI=1S/C19H4Cl4I4O3/c20-7-1-4(11(21)13(23)12(7)22)10-5-2-8(24)16(28)14(26)18(5)30-19-6(10)3-9(25)17(29)15(19)27/h1-3,28H
InChIKeyPHLKQCKGXJMOMM-UHFFFAOYSA-N
MW929.67 g/mol
LogP9.30
Rot. Bonds1

About 6-hydroxy-2,4,5,7-tetraiodo-9-(2,3,4,5-tetrachlorophenyl)xanthen-3-one

6-hydroxy-2,4,5,7-tetraiodo-9-(2,3,4,5-tetrachlorophenyl)xanthen-3-one (PubChem CID 14534565) has the molecular formula C19H4Cl4I4O3 and a molecular weight of 929.67 g/mol. Its IUPAC name is 6-hydroxy-2,4,5,7-tetraiodo-9-(2,3,4,5-tetrachlorophenyl)xanthen-3-one.

Molecular Properties

Compound Name6-hydroxy-2,4,5,7-tetraiodo-9-(2,3,4,5-tetrachlorophenyl)xanthen-3-one
PubChem CID14534565
Molecular FormulaC19H4Cl4I4O3
Molecular Weight929.67 g/mol
Exact Mass927.51
IUPAC Name6-hydroxy-2,4,5,7-tetraiodo-9-(2,3,4,5-tetrachlorophenyl)xanthen-3-one
SMILESO=c1c(I)cc2c(-c3cc(Cl)c(Cl)c(Cl)c3Cl)c3cc(I)c(O)c(I)c3oc-2c1I
InChIInChI=1S/C19H4Cl4I4O3/c20-7-1-4(11(21)13(23)12(7)22)10-5-2-8(24)16(28)14(26)18(5)30-19-6(10)3-9(25)17(29)15(19)27/h1-3,28H
InChIKeyPHLKQCKGXJMOMM-UHFFFAOYSA-N
XLogP9.30
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500929.67
LogP ≤ 59.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 6-hydroxy-2,4,5,7-tetraiodo-9-(2,3,4,5-tetrachlorophenyl)xanthen-3-one?
The IUPAC name of 6-hydroxy-2,4,5,7-tetraiodo-9-(2,3,4,5-tetrachlorophenyl)xanthen-3-one (CID 14534565) is 6-hydroxy-2,4,5,7-tetraiodo-9-(2,3,4,5-tetrachlorophenyl)xanthen-3-one.
What is the SMILES notation for 6-hydroxy-2,4,5,7-tetraiodo-9-(2,3,4,5-tetrachlorophenyl)xanthen-3-one?
The canonical SMILES for 6-hydroxy-2,4,5,7-tetraiodo-9-(2,3,4,5-tetrachlorophenyl)xanthen-3-one is O=c1c(I)cc2c(-c3cc(Cl)c(Cl)c(Cl)c3Cl)c3cc(I)c(O)c(I)c3oc-2c1I.
What is the InChIKey of 6-hydroxy-2,4,5,7-tetraiodo-9-(2,3,4,5-tetrachlorophenyl)xanthen-3-one?
The InChIKey is PHLKQCKGXJMOMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H4Cl4I4O3/c20-7-1-4(11(21)13(23)12(7)22)10-5-2-8(24)16(28)14(26)18(5)30-19-6(10)3-9(25)17(29)15(19)27/h1-3,28H.
What are the key properties of 6-hydroxy-2,4,5,7-tetraiodo-9-(2,3,4,5-tetrachlorophenyl)xanthen-3-one?
6-hydroxy-2,4,5,7-tetraiodo-9-(2,3,4,5-tetrachlorophenyl)xanthen-3-one has a molecular weight of 929.67 g/mol, XLogP of 9.30, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-2,4,5,7-tetraiodo-9-(2,3,4,5-tetrachlorophenyl)xanthen-3-one is sourced from PubChem (CID 14534565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).