[6'-[bis[1-(2-nitrophenyl)ethoxy]phosphoryloxy]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] bis[1-(2-nitrophenyl)ethyl] phosphate

C52H42N4O19P2 — CID 10796219

About [6'-[bis[1-(2-nitrophenyl)ethoxy]phosphoryloxy]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] bis[1-(2-nitrophenyl)ethyl] phosphate

[6'-[bis[1-(2-nitrophenyl)ethoxy]phosphoryloxy]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] bis[1-(2-nitrophenyl)ethyl] phosphate (PubChem CID 10796219) has the molecular formula C52H42N4O19P2 and a molecular weight of 1088.87 g/mol. Its IUPAC name is [6'-[bis[1-(2-nitrophenyl)ethoxy]phosphoryloxy]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] bis[1-(2-nitrophenyl)ethyl] phosphate.

Molecular Properties

• Compound Name: [6'-[bis[1-(2-nitrophenyl)ethoxy]phosphoryloxy]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] bis[1-(2-nitrophenyl)ethyl] phosphate
• PubChem CID: 10796219
• Molecular Formula: C52H42N4O19P2
• Molecular Weight: 1088.87 g/mol
• Exact Mass: 1088.19
• IUPAC Name: [6'-[bis[1-(2-nitrophenyl)ethoxy]phosphoryloxy]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] bis[1-(2-nitrophenyl)ethyl] phosphate
• SMILES: CC(OP(=O)(Oc1ccc2c(c1)Oc1cc(OP(=O)(OC(C)c3ccccc3[N+](=O)[O-])OC(C)c3ccccc3[N+](=O)[O-])ccc1C21OC(=O)c2ccccc21)OC(C)c1ccccc1[N+](=O)[O-])c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C52H42N4O19P2/c1-31(37-15-6-11-21-45(37)53(58)59)70-76(66,71-32(2)38-16-7-12-22-46(38)54(60)61)74-35-25-27-43-49(29-35)68-50-30-36(26-28-44(50)52(43)42-20-10-5-19-41(42)51(57)69-52)75-77(67,72-33(3)39-17-8-13-23-47(39)55(62)63)73-34(4)40-18-9-14-24-48(40)56(64)65/h5-34H,1-4H3
• InChIKey: KTZJIMBJJRDKRW-UHFFFAOYSA-N
• XLogP: 13.97
• TPSA: 297.61 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 20
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1088.87
LogP ≤ 5	13.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6'-[bis[1-(2-nitrophenyl)ethoxy]phosphoryloxy]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] bis[1-(2-nitrophenyl)ethyl] phosphate?

The IUPAC name of [6'-[bis[1-(2-nitrophenyl)ethoxy]phosphoryloxy]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] bis[1-(2-nitrophenyl)ethyl] phosphate (CID 10796219) is [6'-[bis[1-(2-nitrophenyl)ethoxy]phosphoryloxy]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] bis[1-(2-nitrophenyl)ethyl] phosphate.

What is the SMILES notation for [6'-[bis[1-(2-nitrophenyl)ethoxy]phosphoryloxy]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] bis[1-(2-nitrophenyl)ethyl] phosphate?

The canonical SMILES for [6'-[bis[1-(2-nitrophenyl)ethoxy]phosphoryloxy]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] bis[1-(2-nitrophenyl)ethyl] phosphate is CC(OP(=O)(Oc1ccc2c(c1)Oc1cc(OP(=O)(OC(C)c3ccccc3[N+](=O)[O-])OC(C)c3ccccc3[N+](=O)[O-])ccc1C21OC(=O)c2ccccc21)OC(C)c1ccccc1[N+](=O)[O-])c1ccccc1[N+](=O)[O-].

What is the InChIKey of [6'-[bis[1-(2-nitrophenyl)ethoxy]phosphoryloxy]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] bis[1-(2-nitrophenyl)ethyl] phosphate?

The InChIKey is KTZJIMBJJRDKRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H42N4O19P2/c1-31(37-15-6-11-21-45(37)53(58)59)70-76(66,71-32(2)38-16-7-12-22-46(38)54(60)61)74-35-25-27-43-49(29-35)68-50-30-36(26-28-44(50)52(43)42-20-10-5-19-41(42)51(57)69-52)75-77(67,72-33(3)39-17-8-13-23-47(39)55(62)63)73-34(4)40-18-9-14-24-48(40)56(64)65/h5-34H,1-4H3.

What are the key properties of [6'-[bis[1-(2-nitrophenyl)ethoxy]phosphoryloxy]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] bis[1-(2-nitrophenyl)ethyl] phosphate?

[6'-[bis[1-(2-nitrophenyl)ethoxy]phosphoryloxy]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] bis[1-(2-nitrophenyl)ethyl] phosphate has a molecular weight of 1088.87 g/mol, XLogP of 13.97, 20 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [6'-[bis[1-(2-nitrophenyl)ethoxy]phosphoryloxy]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] bis[1-(2-nitrophenyl)ethyl] phosphate is sourced from PubChem (CID 10796219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).