2,4,5,7-tetrabromo-9-(2-carboxy-3,4,5,6-tetrachlorophenyl)-6-oxoxanthen-3-olate

C20H3Br4Cl4O5- — CID 137348882

IUPAC2,4,5,7-tetrabromo-9-(2-carboxy-3,4,5,6-tetrachlorophenyl)-6-oxoxanthen-3-olate
SMILESO=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1-c1c2cc(Br)c(=O)c(Br)c-2oc2c(Br)c([O-])c(Br)cc12
InChIInChI=1S/C20H4Br4Cl4O5/c21-5-1-3-7(8-9(20(31)32)13(26)15(28)14(27)12(8)25)4-2-6(22)17(30)11(24)19(4)33-18(3)10(23)16(5)29/h1-2,29H,(H,31,32)/p-1
InChIKeyRIVZUHBWXRGVOG-UHFFFAOYSA-M
MW784.67 g/mol
LogP9.00
Rot. Bonds2

About 2,4,5,7-tetrabromo-9-(2-carboxy-3,4,5,6-tetrachlorophenyl)-6-oxoxanthen-3-olate

2,4,5,7-tetrabromo-9-(2-carboxy-3,4,5,6-tetrachlorophenyl)-6-oxoxanthen-3-olate (PubChem CID 137348882) has the molecular formula C20H3Br4Cl4O5- and a molecular weight of 784.67 g/mol. Its IUPAC name is 2,4,5,7-tetrabromo-9-(2-carboxy-3,4,5,6-tetrachlorophenyl)-6-oxoxanthen-3-olate.

Molecular Properties

Compound Name2,4,5,7-tetrabromo-9-(2-carboxy-3,4,5,6-tetrachlorophenyl)-6-oxoxanthen-3-olate
PubChem CID137348882
Molecular FormulaC20H3Br4Cl4O5-
Molecular Weight784.67 g/mol
Exact Mass778.55
IUPAC Name2,4,5,7-tetrabromo-9-(2-carboxy-3,4,5,6-tetrachlorophenyl)-6-oxoxanthen-3-olate
SMILESO=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1-c1c2cc(Br)c(=O)c(Br)c-2oc2c(Br)c([O-])c(Br)cc12
InChIInChI=1S/C20H4Br4Cl4O5/c21-5-1-3-7(8-9(20(31)32)13(26)15(28)14(27)12(8)25)4-2-6(22)17(30)11(24)19(4)33-18(3)10(23)16(5)29/h1-2,29H,(H,31,32)/p-1
InChIKeyRIVZUHBWXRGVOG-UHFFFAOYSA-M
XLogP9.00
TPSA90.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.67
LogP ≤ 59.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 2,4,5,7-tetrabromo-9-(2-carboxy-3,4,5,6-tetrachlorophenyl)-6-oxoxanthen-3-olate?
The IUPAC name of 2,4,5,7-tetrabromo-9-(2-carboxy-3,4,5,6-tetrachlorophenyl)-6-oxoxanthen-3-olate (CID 137348882) is 2,4,5,7-tetrabromo-9-(2-carboxy-3,4,5,6-tetrachlorophenyl)-6-oxoxanthen-3-olate.
What is the SMILES notation for 2,4,5,7-tetrabromo-9-(2-carboxy-3,4,5,6-tetrachlorophenyl)-6-oxoxanthen-3-olate?
The canonical SMILES for 2,4,5,7-tetrabromo-9-(2-carboxy-3,4,5,6-tetrachlorophenyl)-6-oxoxanthen-3-olate is O=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1-c1c2cc(Br)c(=O)c(Br)c-2oc2c(Br)c([O-])c(Br)cc12.
What is the InChIKey of 2,4,5,7-tetrabromo-9-(2-carboxy-3,4,5,6-tetrachlorophenyl)-6-oxoxanthen-3-olate?
The InChIKey is RIVZUHBWXRGVOG-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H4Br4Cl4O5/c21-5-1-3-7(8-9(20(31)32)13(26)15(28)14(27)12(8)25)4-2-6(22)17(30)11(24)19(4)33-18(3)10(23)16(5)29/h1-2,29H,(H,31,32)/p-1.
What are the key properties of 2,4,5,7-tetrabromo-9-(2-carboxy-3,4,5,6-tetrachlorophenyl)-6-oxoxanthen-3-olate?
2,4,5,7-tetrabromo-9-(2-carboxy-3,4,5,6-tetrachlorophenyl)-6-oxoxanthen-3-olate has a molecular weight of 784.67 g/mol, XLogP of 9.00, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5,7-tetrabromo-9-(2-carboxy-3,4,5,6-tetrachlorophenyl)-6-oxoxanthen-3-olate is sourced from PubChem (CID 137348882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).