tetrasodium;tetrakis([[4-[1-(4-hydroxyphenyl)-3-oxo-2-benzofuran-1-yl]phenoxy]-oxidophosphoryl] phosphate)

C80H52Na4O40P8-8 — CID 18408206

About tetrasodium;tetrakis([[4-[1-(4-hydroxyphenyl)-3-oxo-2-benzofuran-1-yl]phenoxy]-oxidophosphoryl] phosphate)

tetrasodium;tetrakis([[4-[1-(4-hydroxyphenyl)-3-oxo-2-benzofuran-1-yl]phenoxy]-oxidophosphoryl] phosphate) (PubChem CID 18408206) has the molecular formula C80H52Na4O40P8-8 and a molecular weight of 1993.01 g/mol. Its IUPAC name is tetrasodium;tetrakis([[4-[1-(4-hydroxyphenyl)-3-oxo-2-benzofuran-1-yl]phenoxy]-oxidophosphoryl] phosphate).

Molecular Properties

• Compound Name: tetrasodium;tetrakis([[4-[1-(4-hydroxyphenyl)-3-oxo-2-benzofuran-1-yl]phenoxy]-oxidophosphoryl] phosphate)
• PubChem CID: 18408206
• Molecular Formula: C80H52Na4O40P8-8
• Molecular Weight: 1993.01 g/mol
• Exact Mass: 1991.96
• IUPAC Name: tetrasodium;tetrakis([[4-[1-(4-hydroxyphenyl)-3-oxo-2-benzofuran-1-yl]phenoxy]-oxidophosphoryl] phosphate)
• SMILES: O=C1OC(c2ccc(O)cc2)(c2ccc(OP(=O)([O-])OP(=O)([O-])[O-])cc2)c2ccccc21.O=C1OC(c2ccc(O)cc2)(c2ccc(OP(=O)([O-])OP(=O)([O-])[O-])cc2)c2ccccc21.O=C1OC(c2ccc(O)cc2)(c2ccc(OP(=O)([O-])OP(=O)([O-])[O-])cc2)c2ccccc21.O=C1OC(c2ccc(O)cc2)(c2ccc(OP(=O)([O-])OP(=O)([O-])[O-])cc2)c2ccccc21.[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/4C20H16O10P2.4Na/c4*21-15-9-5-13(6-10-15)20(18-4-2-1-3-17(18)19(22)28-20)14-7-11-16(12-8-14)29-32(26,27)30-31(23,24)25;;;;/h4*1-12,21H,(H,26,27)(H2,23,24,25);;;;/q;;;;4*+1/p-12
• InChIKey: UJPFAIIJISATQA-UHFFFAOYSA-B
• XLogP: -5.80
• TPSA: 673.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 40
• Rotatable Bonds: 24
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1993.01
LogP ≤ 5	-5.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tetrasodium;tetrakis([[4-[1-(4-hydroxyphenyl)-3-oxo-2-benzofuran-1-yl]phenoxy]-oxidophosphoryl] phosphate)?

The IUPAC name of tetrasodium;tetrakis([[4-[1-(4-hydroxyphenyl)-3-oxo-2-benzofuran-1-yl]phenoxy]-oxidophosphoryl] phosphate) (CID 18408206) is tetrasodium;tetrakis([[4-[1-(4-hydroxyphenyl)-3-oxo-2-benzofuran-1-yl]phenoxy]-oxidophosphoryl] phosphate).

What is the SMILES notation for tetrasodium;tetrakis([[4-[1-(4-hydroxyphenyl)-3-oxo-2-benzofuran-1-yl]phenoxy]-oxidophosphoryl] phosphate)?

The canonical SMILES for tetrasodium;tetrakis([[4-[1-(4-hydroxyphenyl)-3-oxo-2-benzofuran-1-yl]phenoxy]-oxidophosphoryl] phosphate) is O=C1OC(c2ccc(O)cc2)(c2ccc(OP(=O)([O-])OP(=O)([O-])[O-])cc2)c2ccccc21.O=C1OC(c2ccc(O)cc2)(c2ccc(OP(=O)([O-])OP(=O)([O-])[O-])cc2)c2ccccc21.O=C1OC(c2ccc(O)cc2)(c2ccc(OP(=O)([O-])OP(=O)([O-])[O-])cc2)c2ccccc21.O=C1OC(c2ccc(O)cc2)(c2ccc(OP(=O)([O-])OP(=O)([O-])[O-])cc2)c2ccccc21.[Na+].[Na+].[Na+].[Na+].

What is the InChIKey of tetrasodium;tetrakis([[4-[1-(4-hydroxyphenyl)-3-oxo-2-benzofuran-1-yl]phenoxy]-oxidophosphoryl] phosphate)?

The InChIKey is UJPFAIIJISATQA-UHFFFAOYSA-B. The full InChI is InChI=1S/4C20H16O10P2.4Na/c4*21-15-9-5-13(6-10-15)20(18-4-2-1-3-17(18)19(22)28-20)14-7-11-16(12-8-14)29-32(26,27)30-31(23,24)25;;;;/h4*1-12,21H,(H,26,27)(H2,23,24,25);;;;/q;;;;4*+1/p-12.

What are the key properties of tetrasodium;tetrakis([[4-[1-(4-hydroxyphenyl)-3-oxo-2-benzofuran-1-yl]phenoxy]-oxidophosphoryl] phosphate)?

tetrasodium;tetrakis([[4-[1-(4-hydroxyphenyl)-3-oxo-2-benzofuran-1-yl]phenoxy]-oxidophosphoryl] phosphate) has a molecular weight of 1993.01 g/mol, XLogP of -5.80, 24 rotatable bonds, 4 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for tetrasodium;tetrakis([[4-[1-(4-hydroxyphenyl)-3-oxo-2-benzofuran-1-yl]phenoxy]-oxidophosphoryl] phosphate) is sourced from PubChem (CID 18408206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).