magnesium;hydride;tetrakis(3-oxospiro[2-benzofuran-1,9'-xanthene]-4-yl)boranuide

C80H46BMgO12- — CID 173088432

About magnesium;hydride;tetrakis(3-oxospiro[2-benzofuran-1,9'-xanthene]-4-yl)boranuide

magnesium;hydride;tetrakis(3-oxospiro[2-benzofuran-1,9'-xanthene]-4-yl)boranuide (PubChem CID 173088432) has the molecular formula C80H46BMgO12- and a molecular weight of 1234.35 g/mol. Its IUPAC name is magnesium;hydride;tetrakis(3-oxospiro[2-benzofuran-1,9'-xanthene]-4-yl)boranuide.

Molecular Properties

• Compound Name: magnesium;hydride;tetrakis(3-oxospiro[2-benzofuran-1,9'-xanthene]-4-yl)boranuide
• PubChem CID: 173088432
• Molecular Formula: C80H46BMgO12-
• Molecular Weight: 1234.35 g/mol
• Exact Mass: 1233.29
• IUPAC Name: magnesium;hydride;tetrakis(3-oxospiro[2-benzofuran-1,9'-xanthene]-4-yl)boranuide
• SMILES: O=C1OC2(c3ccccc3Oc3ccccc32)c2cccc([B-](c3cccc4c3C(=O)OC43c4ccccc4Oc4ccccc43)(c3cccc4c3C(=O)OC43c4ccccc4Oc4ccccc43)c3cccc4c3C(=O)OC43c4ccccc4Oc4ccccc43)c21.[H-].[H-].[Mg+2]
• InChI: InChI=1S/C80H44BO12.Mg.2H/c82-73-69-53(77(90-73)45-21-1-9-37-61(45)86-62-38-10-2-22-46(62)77)29-17-33-57(69)81(58-34-18-30-54-70(58)74(83)91-78(54)47-23-3-11-39-63(47)87-64-40-12-4-24-48(64)78,59-35-19-31-55-71(59)75(84)92-79(55)49-25-5-13-41-65(49)88-66-42-14-6-26-50(66)79)60-36-20-32-56-72(60)76(85)93-80(56)51-27-7-15-43-67(51)89-68-44-16-8-28-52(68)80;;;/h1-44H;;;/q-1;+2;2*-1
• InChIKey: KKUNYQGJAQFDIV-UHFFFAOYSA-N
• XLogP: 13.18
• TPSA: 142.12 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1234.35
LogP ≤ 5	13.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of magnesium;hydride;tetrakis(3-oxospiro[2-benzofuran-1,9'-xanthene]-4-yl)boranuide?

The IUPAC name of magnesium;hydride;tetrakis(3-oxospiro[2-benzofuran-1,9'-xanthene]-4-yl)boranuide (CID 173088432) is magnesium;hydride;tetrakis(3-oxospiro[2-benzofuran-1,9'-xanthene]-4-yl)boranuide.

What is the SMILES notation for magnesium;hydride;tetrakis(3-oxospiro[2-benzofuran-1,9'-xanthene]-4-yl)boranuide?

The canonical SMILES for magnesium;hydride;tetrakis(3-oxospiro[2-benzofuran-1,9'-xanthene]-4-yl)boranuide is O=C1OC2(c3ccccc3Oc3ccccc32)c2cccc([B-](c3cccc4c3C(=O)OC43c4ccccc4Oc4ccccc43)(c3cccc4c3C(=O)OC43c4ccccc4Oc4ccccc43)c3cccc4c3C(=O)OC43c4ccccc4Oc4ccccc43)c21.[H-].[H-].[Mg+2].

What is the InChIKey of magnesium;hydride;tetrakis(3-oxospiro[2-benzofuran-1,9'-xanthene]-4-yl)boranuide?

The InChIKey is KKUNYQGJAQFDIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H44BO12.Mg.2H/c82-73-69-53(77(90-73)45-21-1-9-37-61(45)86-62-38-10-2-22-46(62)77)29-17-33-57(69)81(58-34-18-30-54-70(58)74(83)91-78(54)47-23-3-11-39-63(47)87-64-40-12-4-24-48(64)78,59-35-19-31-55-71(59)75(84)92-79(55)49-25-5-13-41-65(49)88-66-42-14-6-26-50(66)79)60-36-20-32-56-72(60)76(85)93-80(56)51-27-7-15-43-67(51)89-68-44-16-8-28-52(68)80;;;/h1-44H;;;/q-1;+2;2*-1.

What are the key properties of magnesium;hydride;tetrakis(3-oxospiro[2-benzofuran-1,9'-xanthene]-4-yl)boranuide?

magnesium;hydride;tetrakis(3-oxospiro[2-benzofuran-1,9'-xanthene]-4-yl)boranuide has a molecular weight of 1234.35 g/mol, XLogP of 13.18, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for magnesium;hydride;tetrakis(3-oxospiro[2-benzofuran-1,9'-xanthene]-4-yl)boranuide is sourced from PubChem (CID 173088432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).