dialuminum;tris(4',5'-dibromo-4,5,6,7-tetrachloro-2',7'-diethyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate)

C72H36Al2Br6Cl12O15 — CID 71765452

IUPACdialuminum;tris(4',5'-dibromo-4,5,6,7-tetrachloro-2',7'-diethyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate)
SMILESCCc1cc2c(c(Br)c1[O-])Oc1c(cc(CC)c([O-])c1Br)C21OC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c21.CCc1cc2c(c(Br)c1[O-])Oc1c(cc(CC)c([O-])c1Br)C21OC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c21.CCc1cc2c(c(Br)c1[O-])Oc1c(cc(CC)c([O-])c1Br)C21OC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c21.[Al+3].[Al+3]
InChIInChI=1S/3C24H14Br2Cl4O5.2Al/c3*1-3-7-5-9-21(13(25)19(7)31)34-22-10(6-8(4-2)20(32)14(22)26)24(9)12-11(23(33)35-24)15(27)17(29)18(30)16(12)28;;/h3*5-6,31-32H,3-4H2,1-2H3;;/q;;;2*+3/p-6
InChIKeyYNRARTYKEOMLPX-UHFFFAOYSA-H
MW2099.89 g/mol
LogP22.23
Rot. Bonds6

About dialuminum;tris(4',5'-dibromo-4,5,6,7-tetrachloro-2',7'-diethyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate)

dialuminum;tris(4',5'-dibromo-4,5,6,7-tetrachloro-2',7'-diethyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate) (PubChem CID 71765452) has the molecular formula C72H36Al2Br6Cl12O15 and a molecular weight of 2099.89 g/mol. Its IUPAC name is dialuminum;tris(4',5'-dibromo-4,5,6,7-tetrachloro-2',7'-diethyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate).

Molecular Properties

Compound Namedialuminum;tris(4',5'-dibromo-4,5,6,7-tetrachloro-2',7'-diethyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate)
PubChem CID71765452
Molecular FormulaC72H36Al2Br6Cl12O15
Molecular Weight2099.89 g/mol
Exact Mass2087.30
IUPAC Namedialuminum;tris(4',5'-dibromo-4,5,6,7-tetrachloro-2',7'-diethyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate)
SMILESCCc1cc2c(c(Br)c1[O-])Oc1c(cc(CC)c([O-])c1Br)C21OC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c21.CCc1cc2c(c(Br)c1[O-])Oc1c(cc(CC)c([O-])c1Br)C21OC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c21.CCc1cc2c(c(Br)c1[O-])Oc1c(cc(CC)c([O-])c1Br)C21OC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c21.[Al+3].[Al+3]
InChIInChI=1S/3C24H14Br2Cl4O5.2Al/c3*1-3-7-5-9-21(13(25)19(7)31)34-22-10(6-8(4-2)20(32)14(22)26)24(9)12-11(23(33)35-24)15(27)17(29)18(30)16(12)28;;/h3*5-6,31-32H,3-4H2,1-2H3;;/q;;;2*+3/p-6
InChIKeyYNRARTYKEOMLPX-UHFFFAOYSA-H
XLogP22.23
TPSA244.95 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002099.89
LogP ≤ 522.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dialuminum;tris(4',5'-dibromo-4,5,6,7-tetrachloro-2',7'-diethyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate)?
The IUPAC name of dialuminum;tris(4',5'-dibromo-4,5,6,7-tetrachloro-2',7'-diethyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate) (CID 71765452) is dialuminum;tris(4',5'-dibromo-4,5,6,7-tetrachloro-2',7'-diethyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate).
What is the SMILES notation for dialuminum;tris(4',5'-dibromo-4,5,6,7-tetrachloro-2',7'-diethyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate)?
The canonical SMILES for dialuminum;tris(4',5'-dibromo-4,5,6,7-tetrachloro-2',7'-diethyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate) is CCc1cc2c(c(Br)c1[O-])Oc1c(cc(CC)c([O-])c1Br)C21OC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c21.CCc1cc2c(c(Br)c1[O-])Oc1c(cc(CC)c([O-])c1Br)C21OC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c21.CCc1cc2c(c(Br)c1[O-])Oc1c(cc(CC)c([O-])c1Br)C21OC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c21.[Al+3].[Al+3].
What is the InChIKey of dialuminum;tris(4',5'-dibromo-4,5,6,7-tetrachloro-2',7'-diethyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate)?
The InChIKey is YNRARTYKEOMLPX-UHFFFAOYSA-H. The full InChI is InChI=1S/3C24H14Br2Cl4O5.2Al/c3*1-3-7-5-9-21(13(25)19(7)31)34-22-10(6-8(4-2)20(32)14(22)26)24(9)12-11(23(33)35-24)15(27)17(29)18(30)16(12)28;;/h3*5-6,31-32H,3-4H2,1-2H3;;/q;;;2*+3/p-6.
What are the key properties of dialuminum;tris(4',5'-dibromo-4,5,6,7-tetrachloro-2',7'-diethyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate)?
dialuminum;tris(4',5'-dibromo-4,5,6,7-tetrachloro-2',7'-diethyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate) has a molecular weight of 2099.89 g/mol, XLogP of 22.23, 6 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for dialuminum;tris(4',5'-dibromo-4,5,6,7-tetrachloro-2',7'-diethyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate) is sourced from PubChem (CID 71765452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).