aluminum;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

C60H15AlBr12Cl12O15 — CID 170845971

IUPACaluminum;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
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.[Al+3]
InChIInChI=1S/3C20H6Br4Cl4O5.Al/c3*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;/h3*1-2,7,29-30H,(H,31,32);/q;;;+3/p-3
InChIKeyBRWRWVBXKLAJBU-UHFFFAOYSA-K
MW2387.03 g/mol
LogP26.26
Rot. Bonds6

About aluminum;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

aluminum;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 (PubChem CID 170845971) has the molecular formula C60H15AlBr12Cl12O15 and a molecular weight of 2387.03 g/mol. Its IUPAC name is aluminum;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.

Molecular Properties

Compound Namealuminum;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
PubChem CID170845971
Molecular FormulaC60H15AlBr12Cl12O15
Molecular Weight2387.03 g/mol
Exact Mass2368.67
IUPAC Namealuminum;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
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.[Al+3]
InChIInChI=1S/3C20H6Br4Cl4O5.Al/c3*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;/h3*1-2,7,29-30H,(H,31,32);/q;;;+3/p-3
InChIKeyBRWRWVBXKLAJBU-UHFFFAOYSA-K
XLogP26.26
TPSA269.46 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms100
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002387.03
LogP ≤ 526.26
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze aluminum;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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of aluminum;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?
The IUPAC name of aluminum;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 (CID 170845971) is aluminum;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.
What is the SMILES notation for aluminum;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?
The canonical SMILES for aluminum;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 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.[Al+3].
What is the InChIKey of aluminum;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?
The InChIKey is BRWRWVBXKLAJBU-UHFFFAOYSA-K. The full InChI is InChI=1S/3C20H6Br4Cl4O5.Al/c3*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;/h3*1-2,7,29-30H,(H,31,32);/q;;;+3/p-3.
What are the key properties of aluminum;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?
aluminum;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 has a molecular weight of 2387.03 g/mol, XLogP of 26.26, 6 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for aluminum;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 is sourced from PubChem (CID 170845971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).