2,4,5,7-tetrabromo-9-(2-carboxy-3,4,5,6-tetrachlorophenyl)-6-hydroxy-9H-xanthen-3-olate;bis(2,3,4,5-tetrachloro-6-(2,4,5,7-tetrabromo-3,6-dihydroxy-9H-xanthen-9-yl)benzoic acid);2,3,4,5-tetrachloro-6-(2,4,5,7-tetrabromo-3,6-dioxido-9H-xanthen-9-yl)benzoate;zirconium(4+)

C80H20Br16Cl16O20Zr — CID 170846907

IUPAC2,4,5,7-tetrabromo-9-(2-carboxy-3,4,5,6-tetrachlorophenyl)-6-hydroxy-9H-xanthen-3-olate;bis(2,3,4,5-tetrachloro-6-(2,4,5,7-tetrabromo-3,6-dihydroxy-9H-xanthen-9-yl)benzoic acid);2,3,4,5-tetrachloro-6-(2,4,5,7-tetrabromo-3,6-dioxido-9H-xanthen-9-yl)benzoate;zirconium(4+)
SMILESO=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C1c2cc(Br)c(O)c(Br)c2Oc2c1cc(Br)c(O)c2Br.O=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C1c2cc(Br)c(O)c(Br)c2Oc2c1cc(Br)c(O)c2Br.O=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C1c2cc(Br)c([O-])c(Br)c2Oc2c1cc(Br)c(O)c2Br.O=C([O-])c1c(Cl)c(Cl)c(Cl)c(Cl)c1C1c2cc(Br)c([O-])c(Br)c2Oc2c1cc(Br)c([O-])c2Br.[Zr+4]
InChIInChI=1S/4C20H6Br4Cl4O5.Zr/c4*21-5-1-3-7(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;/h4*1-2,7,29-30H,(H,31,32);/q;;;;+4/p-4
InChIKeySZPZWDSVCSNVGG-UHFFFAOYSA-J
MW3237.96 g/mol
LogP35.75
Rot. Bonds8

About 2,4,5,7-tetrabromo-9-(2-carboxy-3,4,5,6-tetrachlorophenyl)-6-hydroxy-9H-xanthen-3-olate;bis(2,3,4,5-tetrachloro-6-(2,4,5,7-tetrabromo-3,6-dihydroxy-9H-xanthen-9-yl)benzoic acid);2,3,4,5-tetrachloro-6-(2,4,5,7-tetrabromo-3,6-dioxido-9H-xanthen-9-yl)benzoate;zirconium(4+)

2,4,5,7-tetrabromo-9-(2-carboxy-3,4,5,6-tetrachlorophenyl)-6-hydroxy-9H-xanthen-3-olate;bis(2,3,4,5-tetrachloro-6-(2,4,5,7-tetrabromo-3,6-dihydroxy-9H-xanthen-9-yl)benzoic acid);2,3,4,5-tetrachloro-6-(2,4,5,7-tetrabromo-3,6-dioxido-9H-xanthen-9-yl)benzoate;zirconium(4+) (PubChem CID 170846907) has the molecular formula C80H20Br16Cl16O20Zr and a molecular weight of 3237.96 g/mol. Its IUPAC name is 2,4,5,7-tetrabromo-9-(2-carboxy-3,4,5,6-tetrachlorophenyl)-6-hydroxy-9H-xanthen-3-olate;bis(2,3,4,5-tetrachloro-6-(2,4,5,7-tetrabromo-3,6-dihydroxy-9H-xanthen-9-yl)benzoic acid);2,3,4,5-tetrachloro-6-(2,4,5,7-tetrabromo-3,6-dioxido-9H-xanthen-9-yl)benzoate;zirconium(4+).

Molecular Properties

Compound Name2,4,5,7-tetrabromo-9-(2-carboxy-3,4,5,6-tetrachlorophenyl)-6-hydroxy-9H-xanthen-3-olate;bis(2,3,4,5-tetrachloro-6-(2,4,5,7-tetrabromo-3,6-dihydroxy-9H-xanthen-9-yl)benzoic acid);2,3,4,5-tetrachloro-6-(2,4,5,7-tetrabromo-3,6-dioxido-9H-xanthen-9-yl)benzoate;zirconium(4+)
PubChem CID170846907
Molecular FormulaC80H20Br16Cl16O20Zr
Molecular Weight3237.96 g/mol
Exact Mass3212.15
IUPAC Name2,4,5,7-tetrabromo-9-(2-carboxy-3,4,5,6-tetrachlorophenyl)-6-hydroxy-9H-xanthen-3-olate;bis(2,3,4,5-tetrachloro-6-(2,4,5,7-tetrabromo-3,6-dihydroxy-9H-xanthen-9-yl)benzoic acid);2,3,4,5-tetrachloro-6-(2,4,5,7-tetrabromo-3,6-dioxido-9H-xanthen-9-yl)benzoate;zirconium(4+)
SMILESO=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C1c2cc(Br)c(O)c(Br)c2Oc2c1cc(Br)c(O)c2Br.O=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C1c2cc(Br)c(O)c(Br)c2Oc2c1cc(Br)c(O)c2Br.O=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C1c2cc(Br)c([O-])c(Br)c2Oc2c1cc(Br)c(O)c2Br.O=C([O-])c1c(Cl)c(Cl)c(Cl)c(Cl)c1C1c2cc(Br)c([O-])c(Br)c2Oc2c1cc(Br)c([O-])c2Br.[Zr+4]
InChIInChI=1S/4C20H6Br4Cl4O5.Zr/c4*21-5-1-3-7(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;/h4*1-2,7,29-30H,(H,31,32);/q;;;;+4/p-4
InChIKeySZPZWDSVCSNVGG-UHFFFAOYSA-J
XLogP35.75
TPSA359.28 Ų
H-Bond Donors8
H-Bond Acceptors17
Rotatable Bonds8
Heavy Atoms133
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003237.96
LogP ≤ 535.75
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 2,4,5,7-tetrabromo-9-(2-carboxy-3,4,5,6-tetrachlorophenyl)-6-hydroxy-9H-xanthen-3-olate;bis(2,3,4,5-tetrachloro-6-(2,4,5,7-tetrabromo-3,6-dihydroxy-9H-xanthen-9-yl)benzoic acid);2,3,4,5-tetrachloro-6-(2,4,5,7-tetrabromo-3,6-dioxido-9H-xanthen-9-yl)benzoate;zirconium(4+) with MolForge

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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-hydroxy-9H-xanthen-3-olate;bis(2,3,4,5-tetrachloro-6-(2,4,5,7-tetrabromo-3,6-dihydroxy-9H-xanthen-9-yl)benzoic acid);2,3,4,5-tetrachloro-6-(2,4,5,7-tetrabromo-3,6-dioxido-9H-xanthen-9-yl)benzoate;zirconium(4+)?
The IUPAC name of 2,4,5,7-tetrabromo-9-(2-carboxy-3,4,5,6-tetrachlorophenyl)-6-hydroxy-9H-xanthen-3-olate;bis(2,3,4,5-tetrachloro-6-(2,4,5,7-tetrabromo-3,6-dihydroxy-9H-xanthen-9-yl)benzoic acid);2,3,4,5-tetrachloro-6-(2,4,5,7-tetrabromo-3,6-dioxido-9H-xanthen-9-yl)benzoate;zirconium(4+) (CID 170846907) is 2,4,5,7-tetrabromo-9-(2-carboxy-3,4,5,6-tetrachlorophenyl)-6-hydroxy-9H-xanthen-3-olate;bis(2,3,4,5-tetrachloro-6-(2,4,5,7-tetrabromo-3,6-dihydroxy-9H-xanthen-9-yl)benzoic acid);2,3,4,5-tetrachloro-6-(2,4,5,7-tetrabromo-3,6-dioxido-9H-xanthen-9-yl)benzoate;zirconium(4+).
What is the SMILES notation for 2,4,5,7-tetrabromo-9-(2-carboxy-3,4,5,6-tetrachlorophenyl)-6-hydroxy-9H-xanthen-3-olate;bis(2,3,4,5-tetrachloro-6-(2,4,5,7-tetrabromo-3,6-dihydroxy-9H-xanthen-9-yl)benzoic acid);2,3,4,5-tetrachloro-6-(2,4,5,7-tetrabromo-3,6-dioxido-9H-xanthen-9-yl)benzoate;zirconium(4+)?
The canonical SMILES for 2,4,5,7-tetrabromo-9-(2-carboxy-3,4,5,6-tetrachlorophenyl)-6-hydroxy-9H-xanthen-3-olate;bis(2,3,4,5-tetrachloro-6-(2,4,5,7-tetrabromo-3,6-dihydroxy-9H-xanthen-9-yl)benzoic acid);2,3,4,5-tetrachloro-6-(2,4,5,7-tetrabromo-3,6-dioxido-9H-xanthen-9-yl)benzoate;zirconium(4+) is O=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C1c2cc(Br)c(O)c(Br)c2Oc2c1cc(Br)c(O)c2Br.O=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C1c2cc(Br)c(O)c(Br)c2Oc2c1cc(Br)c(O)c2Br.O=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C1c2cc(Br)c([O-])c(Br)c2Oc2c1cc(Br)c(O)c2Br.O=C([O-])c1c(Cl)c(Cl)c(Cl)c(Cl)c1C1c2cc(Br)c([O-])c(Br)c2Oc2c1cc(Br)c([O-])c2Br.[Zr+4].
What is the InChIKey of 2,4,5,7-tetrabromo-9-(2-carboxy-3,4,5,6-tetrachlorophenyl)-6-hydroxy-9H-xanthen-3-olate;bis(2,3,4,5-tetrachloro-6-(2,4,5,7-tetrabromo-3,6-dihydroxy-9H-xanthen-9-yl)benzoic acid);2,3,4,5-tetrachloro-6-(2,4,5,7-tetrabromo-3,6-dioxido-9H-xanthen-9-yl)benzoate;zirconium(4+)?
The InChIKey is SZPZWDSVCSNVGG-UHFFFAOYSA-J. The full InChI is InChI=1S/4C20H6Br4Cl4O5.Zr/c4*21-5-1-3-7(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;/h4*1-2,7,29-30H,(H,31,32);/q;;;;+4/p-4.
What are the key properties of 2,4,5,7-tetrabromo-9-(2-carboxy-3,4,5,6-tetrachlorophenyl)-6-hydroxy-9H-xanthen-3-olate;bis(2,3,4,5-tetrachloro-6-(2,4,5,7-tetrabromo-3,6-dihydroxy-9H-xanthen-9-yl)benzoic acid);2,3,4,5-tetrachloro-6-(2,4,5,7-tetrabromo-3,6-dioxido-9H-xanthen-9-yl)benzoate;zirconium(4+)?
2,4,5,7-tetrabromo-9-(2-carboxy-3,4,5,6-tetrachlorophenyl)-6-hydroxy-9H-xanthen-3-olate;bis(2,3,4,5-tetrachloro-6-(2,4,5,7-tetrabromo-3,6-dihydroxy-9H-xanthen-9-yl)benzoic acid);2,3,4,5-tetrachloro-6-(2,4,5,7-tetrabromo-3,6-dioxido-9H-xanthen-9-yl)benzoate;zirconium(4+) has a molecular weight of 3237.96 g/mol, XLogP of 35.75, 8 rotatable bonds, 8 hydrogen bond donors, and 17 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-hydroxy-9H-xanthen-3-olate;bis(2,3,4,5-tetrachloro-6-(2,4,5,7-tetrabromo-3,6-dihydroxy-9H-xanthen-9-yl)benzoic acid);2,3,4,5-tetrachloro-6-(2,4,5,7-tetrabromo-3,6-dioxido-9H-xanthen-9-yl)benzoate;zirconium(4+) is sourced from PubChem (CID 170846907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).