2-[4-[1-[3-[ethyl-[3-oxo-7'-[[3-(trifluoromethyl)phenyl]methyl]spiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]propyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethylphosphonic acid

C45H41F3N3O6P+2 — CID 161474931

About 2-[4-[1-[3-[ethyl-[3-oxo-7'-[[3-(trifluoromethyl)phenyl]methyl]spiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]propyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethylphosphonic acid

2-[4-[1-[3-[ethyl-[3-oxo-7'-[[3-(trifluoromethyl)phenyl]methyl]spiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]propyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethylphosphonic acid (PubChem CID 161474931) has the molecular formula C45H41F3N3O6P+2 and a molecular weight of 807.81 g/mol. Its IUPAC name is 2-[4-[1-[3-[ethyl-[3-oxo-7'-[[3-(trifluoromethyl)phenyl]methyl]spiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]propyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethylphosphonic acid.

Molecular Properties

• Compound Name: 2-[4-[1-[3-[ethyl-[3-oxo-7'-[[3-(trifluoromethyl)phenyl]methyl]spiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]propyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethylphosphonic acid
• PubChem CID: 161474931
• Molecular Formula: C45H41F3N3O6P+2
• Molecular Weight: 807.81 g/mol
• Exact Mass: 807.27
• IUPAC Name: 2-[4-[1-[3-[ethyl-[3-oxo-7'-[[3-(trifluoromethyl)phenyl]methyl]spiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]propyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethylphosphonic acid
• SMILES: CCN(CCC[n+]1ccc(-c2cc[n+](CCP(=O)(O)O)cc2)cc1)c1ccc2c(c1)Oc1ccc(Cc3cccc(C(F)(F)F)c3)cc1C21OC(=O)c2ccccc21
• InChI: InChI=1S/C45H39F3N3O6P/c1-2-51(20-6-19-49-21-15-33(16-22-49)34-17-23-50(24-18-34)25-26-58(53,54)55)36-12-13-39-42(30-36)56-41-14-11-32(27-31-7-5-8-35(28-31)45(46,47)48)29-40(41)44(39)38-10-4-3-9-37(38)43(52)57-44/h3-5,7-18,21-24,28-30H,2,6,19-20,25-27H2,1H3/p+2
• InChIKey: SHCLMSOUGJECEN-UHFFFAOYSA-P
• XLogP: 8.20
• TPSA: 104.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	807.81
LogP ≤ 5	8.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[3-[ethyl-[3-oxo-7'-[[3-(trifluoromethyl)phenyl]methyl]spiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]propyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethylphosphonic acid?

The IUPAC name of 2-[4-[1-[3-[ethyl-[3-oxo-7'-[[3-(trifluoromethyl)phenyl]methyl]spiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]propyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethylphosphonic acid (CID 161474931) is 2-[4-[1-[3-[ethyl-[3-oxo-7'-[[3-(trifluoromethyl)phenyl]methyl]spiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]propyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethylphosphonic acid.

What is the SMILES notation for 2-[4-[1-[3-[ethyl-[3-oxo-7'-[[3-(trifluoromethyl)phenyl]methyl]spiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]propyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethylphosphonic acid?

The canonical SMILES for 2-[4-[1-[3-[ethyl-[3-oxo-7'-[[3-(trifluoromethyl)phenyl]methyl]spiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]propyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethylphosphonic acid is CCN(CCC[n+]1ccc(-c2cc[n+](CCP(=O)(O)O)cc2)cc1)c1ccc2c(c1)Oc1ccc(Cc3cccc(C(F)(F)F)c3)cc1C21OC(=O)c2ccccc21.

What is the InChIKey of 2-[4-[1-[3-[ethyl-[3-oxo-7'-[[3-(trifluoromethyl)phenyl]methyl]spiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]propyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethylphosphonic acid?

The InChIKey is SHCLMSOUGJECEN-UHFFFAOYSA-P. The full InChI is InChI=1S/C45H39F3N3O6P/c1-2-51(20-6-19-49-21-15-33(16-22-49)34-17-23-50(24-18-34)25-26-58(53,54)55)36-12-13-39-42(30-36)56-41-14-11-32(27-31-7-5-8-35(28-31)45(46,47)48)29-40(41)44(39)38-10-4-3-9-37(38)43(52)57-44/h3-5,7-18,21-24,28-30H,2,6,19-20,25-27H2,1H3/p+2.

What are the key properties of 2-[4-[1-[3-[ethyl-[3-oxo-7'-[[3-(trifluoromethyl)phenyl]methyl]spiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]propyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethylphosphonic acid?

2-[4-[1-[3-[ethyl-[3-oxo-7'-[[3-(trifluoromethyl)phenyl]methyl]spiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]propyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethylphosphonic acid has a molecular weight of 807.81 g/mol, XLogP of 8.20, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[1-[3-[ethyl-[3-oxo-7'-[[3-(trifluoromethyl)phenyl]methyl]spiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]propyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethylphosphonic acid is sourced from PubChem (CID 161474931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).