2,4,5,7-tetrabromo-9-(2-carboxy-3,4,5,6-tetrachlorophenyl)-9H-xanthene-3,6-diolate;2,3,4,5-tetrachloro-6-(2,4,5,7-tetrabromo-3,6-dihydroxy-9H-xanthen-9-yl)benzoic acid;zirconium(2+)

C40H10Br8Cl8O10Zr — CID 170847362

IUPAC2,4,5,7-tetrabromo-9-(2-carboxy-3,4,5,6-tetrachlorophenyl)-9H-xanthene-3,6-diolate;2,3,4,5-tetrachloro-6-(2,4,5,7-tetrabromo-3,6-dihydroxy-9H-xanthen-9-yl)benzoic acid;zirconium(2+)
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.[Zr+2]
InChIInChI=1S/2C20H6Br4Cl4O5.Zr/c2*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;/h2*1-2,7,29-30H,(H,31,32);/q;;+2/p-2
InChIKeyDZDXJOBGMZGIDY-UHFFFAOYSA-L
MW1664.59 g/mol
LogP18.22
Rot. Bonds4

About 2,4,5,7-tetrabromo-9-(2-carboxy-3,4,5,6-tetrachlorophenyl)-9H-xanthene-3,6-diolate;2,3,4,5-tetrachloro-6-(2,4,5,7-tetrabromo-3,6-dihydroxy-9H-xanthen-9-yl)benzoic acid;zirconium(2+)

2,4,5,7-tetrabromo-9-(2-carboxy-3,4,5,6-tetrachlorophenyl)-9H-xanthene-3,6-diolate;2,3,4,5-tetrachloro-6-(2,4,5,7-tetrabromo-3,6-dihydroxy-9H-xanthen-9-yl)benzoic acid;zirconium(2+) (PubChem CID 170847362) has the molecular formula C40H10Br8Cl8O10Zr and a molecular weight of 1664.59 g/mol. Its IUPAC name is 2,4,5,7-tetrabromo-9-(2-carboxy-3,4,5,6-tetrachlorophenyl)-9H-xanthene-3,6-diolate;2,3,4,5-tetrachloro-6-(2,4,5,7-tetrabromo-3,6-dihydroxy-9H-xanthen-9-yl)benzoic acid;zirconium(2+).

Molecular Properties

Compound Name2,4,5,7-tetrabromo-9-(2-carboxy-3,4,5,6-tetrachlorophenyl)-9H-xanthene-3,6-diolate;2,3,4,5-tetrachloro-6-(2,4,5,7-tetrabromo-3,6-dihydroxy-9H-xanthen-9-yl)benzoic acid;zirconium(2+)
PubChem CID170847362
Molecular FormulaC40H10Br8Cl8O10Zr
Molecular Weight1664.59 g/mol
Exact Mass1651.03
IUPAC Name2,4,5,7-tetrabromo-9-(2-carboxy-3,4,5,6-tetrachlorophenyl)-9H-xanthene-3,6-diolate;2,3,4,5-tetrachloro-6-(2,4,5,7-tetrabromo-3,6-dihydroxy-9H-xanthen-9-yl)benzoic acid;zirconium(2+)
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.[Zr+2]
InChIInChI=1S/2C20H6Br4Cl4O5.Zr/c2*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;/h2*1-2,7,29-30H,(H,31,32);/q;;+2/p-2
InChIKeyDZDXJOBGMZGIDY-UHFFFAOYSA-L
XLogP18.22
TPSA179.64 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001664.59
LogP ≤ 518.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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)-9H-xanthene-3,6-diolate;2,3,4,5-tetrachloro-6-(2,4,5,7-tetrabromo-3,6-dihydroxy-9H-xanthen-9-yl)benzoic acid;zirconium(2+) 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)-9H-xanthene-3,6-diolate;2,3,4,5-tetrachloro-6-(2,4,5,7-tetrabromo-3,6-dihydroxy-9H-xanthen-9-yl)benzoic acid;zirconium(2+)?
The IUPAC name of 2,4,5,7-tetrabromo-9-(2-carboxy-3,4,5,6-tetrachlorophenyl)-9H-xanthene-3,6-diolate;2,3,4,5-tetrachloro-6-(2,4,5,7-tetrabromo-3,6-dihydroxy-9H-xanthen-9-yl)benzoic acid;zirconium(2+) (CID 170847362) is 2,4,5,7-tetrabromo-9-(2-carboxy-3,4,5,6-tetrachlorophenyl)-9H-xanthene-3,6-diolate;2,3,4,5-tetrachloro-6-(2,4,5,7-tetrabromo-3,6-dihydroxy-9H-xanthen-9-yl)benzoic acid;zirconium(2+).
What is the SMILES notation for 2,4,5,7-tetrabromo-9-(2-carboxy-3,4,5,6-tetrachlorophenyl)-9H-xanthene-3,6-diolate;2,3,4,5-tetrachloro-6-(2,4,5,7-tetrabromo-3,6-dihydroxy-9H-xanthen-9-yl)benzoic acid;zirconium(2+)?
The canonical SMILES for 2,4,5,7-tetrabromo-9-(2-carboxy-3,4,5,6-tetrachlorophenyl)-9H-xanthene-3,6-diolate;2,3,4,5-tetrachloro-6-(2,4,5,7-tetrabromo-3,6-dihydroxy-9H-xanthen-9-yl)benzoic acid;zirconium(2+) 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.[Zr+2].
What is the InChIKey of 2,4,5,7-tetrabromo-9-(2-carboxy-3,4,5,6-tetrachlorophenyl)-9H-xanthene-3,6-diolate;2,3,4,5-tetrachloro-6-(2,4,5,7-tetrabromo-3,6-dihydroxy-9H-xanthen-9-yl)benzoic acid;zirconium(2+)?
The InChIKey is DZDXJOBGMZGIDY-UHFFFAOYSA-L. The full InChI is InChI=1S/2C20H6Br4Cl4O5.Zr/c2*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;/h2*1-2,7,29-30H,(H,31,32);/q;;+2/p-2.
What are the key properties of 2,4,5,7-tetrabromo-9-(2-carboxy-3,4,5,6-tetrachlorophenyl)-9H-xanthene-3,6-diolate;2,3,4,5-tetrachloro-6-(2,4,5,7-tetrabromo-3,6-dihydroxy-9H-xanthen-9-yl)benzoic acid;zirconium(2+)?
2,4,5,7-tetrabromo-9-(2-carboxy-3,4,5,6-tetrachlorophenyl)-9H-xanthene-3,6-diolate;2,3,4,5-tetrachloro-6-(2,4,5,7-tetrabromo-3,6-dihydroxy-9H-xanthen-9-yl)benzoic acid;zirconium(2+) has a molecular weight of 1664.59 g/mol, XLogP of 18.22, 4 rotatable bonds, 4 hydrogen bond donors, and 8 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)-9H-xanthene-3,6-diolate;2,3,4,5-tetrachloro-6-(2,4,5,7-tetrabromo-3,6-dihydroxy-9H-xanthen-9-yl)benzoic acid;zirconium(2+) is sourced from PubChem (CID 170847362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).