disodium;2,3,4,5-tetrachloro-6-(2,4,5,7-tetrabromo-6-oxo-3H-xanthen-3-id-9-yl)benzoate

C20H2Br4Cl4Na2O4 — CID 20651157

IUPACdisodium;2,3,4,5-tetrachloro-6-(2,4,5,7-tetrabromo-6-oxo-3H-xanthen-3-id-9-yl)benzoate
SMILESO=C([O-])c1c(Cl)c(Cl)c(Cl)c(Cl)c1-c1c2cc(Br)c(=O)c(Br)c-2oc2c(Br)[c-]c(Br)cc12.[Na+].[Na+]
InChIInChI=1S/C20H3Br4Cl4O4.2Na/c21-4-1-5-9(10-11(20(30)31)14(26)16(28)15(27)13(10)25)6-3-7(22)17(29)12(24)19(6)32-18(5)8(23)2-4;;/h1,3H,(H,30,31);;/q-1;2*+1/p-1
InChIKeyZXBRSLRYXIRGBC-UHFFFAOYSA-M
MW813.64 g/mol
LogP2.40
Rot. Bonds2

About disodium;2,3,4,5-tetrachloro-6-(2,4,5,7-tetrabromo-6-oxo-3H-xanthen-3-id-9-yl)benzoate

disodium;2,3,4,5-tetrachloro-6-(2,4,5,7-tetrabromo-6-oxo-3H-xanthen-3-id-9-yl)benzoate (PubChem CID 20651157) has the molecular formula C20H2Br4Cl4Na2O4 and a molecular weight of 813.64 g/mol. Its IUPAC name is disodium;2,3,4,5-tetrachloro-6-(2,4,5,7-tetrabromo-6-oxo-3H-xanthen-3-id-9-yl)benzoate.

Molecular Properties

Compound Namedisodium;2,3,4,5-tetrachloro-6-(2,4,5,7-tetrabromo-6-oxo-3H-xanthen-3-id-9-yl)benzoate
PubChem CID20651157
Molecular FormulaC20H2Br4Cl4Na2O4
Molecular Weight813.64 g/mol
Exact Mass807.52
IUPAC Namedisodium;2,3,4,5-tetrachloro-6-(2,4,5,7-tetrabromo-6-oxo-3H-xanthen-3-id-9-yl)benzoate
SMILESO=C([O-])c1c(Cl)c(Cl)c(Cl)c(Cl)c1-c1c2cc(Br)c(=O)c(Br)c-2oc2c(Br)[c-]c(Br)cc12.[Na+].[Na+]
InChIInChI=1S/C20H3Br4Cl4O4.2Na/c21-4-1-5-9(10-11(20(30)31)14(26)16(28)15(27)13(10)25)6-3-7(22)17(29)12(24)19(6)32-18(5)8(23)2-4;;/h1,3H,(H,30,31);;/q-1;2*+1/p-1
InChIKeyZXBRSLRYXIRGBC-UHFFFAOYSA-M
XLogP2.40
TPSA70.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500813.64
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', '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-(2,4,5,7-tetrabromo-6-oxo-3H-xanthen-3-id-9-yl)benzoate?
The IUPAC name of disodium;2,3,4,5-tetrachloro-6-(2,4,5,7-tetrabromo-6-oxo-3H-xanthen-3-id-9-yl)benzoate (CID 20651157) is disodium;2,3,4,5-tetrachloro-6-(2,4,5,7-tetrabromo-6-oxo-3H-xanthen-3-id-9-yl)benzoate.
What is the SMILES notation for disodium;2,3,4,5-tetrachloro-6-(2,4,5,7-tetrabromo-6-oxo-3H-xanthen-3-id-9-yl)benzoate?
The canonical SMILES for disodium;2,3,4,5-tetrachloro-6-(2,4,5,7-tetrabromo-6-oxo-3H-xanthen-3-id-9-yl)benzoate is O=C([O-])c1c(Cl)c(Cl)c(Cl)c(Cl)c1-c1c2cc(Br)c(=O)c(Br)c-2oc2c(Br)[c-]c(Br)cc12.[Na+].[Na+].
What is the InChIKey of disodium;2,3,4,5-tetrachloro-6-(2,4,5,7-tetrabromo-6-oxo-3H-xanthen-3-id-9-yl)benzoate?
The InChIKey is ZXBRSLRYXIRGBC-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H3Br4Cl4O4.2Na/c21-4-1-5-9(10-11(20(30)31)14(26)16(28)15(27)13(10)25)6-3-7(22)17(29)12(24)19(6)32-18(5)8(23)2-4;;/h1,3H,(H,30,31);;/q-1;2*+1/p-1.
What are the key properties of disodium;2,3,4,5-tetrachloro-6-(2,4,5,7-tetrabromo-6-oxo-3H-xanthen-3-id-9-yl)benzoate?
disodium;2,3,4,5-tetrachloro-6-(2,4,5,7-tetrabromo-6-oxo-3H-xanthen-3-id-9-yl)benzoate has a molecular weight of 813.64 g/mol, XLogP of 2.40, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2,3,4,5-tetrachloro-6-(2,4,5,7-tetrabromo-6-oxo-3H-xanthen-3-id-9-yl)benzoate is sourced from PubChem (CID 20651157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).