[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]methyl dihydrogen phosphate

C44H39F3N3O7P+2 — CID 158702799

About [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]methyl dihydrogen phosphate

[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]methyl dihydrogen phosphate (PubChem CID 158702799) has the molecular formula C44H39F3N3O7P+2 and a molecular weight of 809.78 g/mol. Its IUPAC name is [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]methyl dihydrogen phosphate.

Molecular Properties

• Compound Name: [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]methyl dihydrogen phosphate
• PubChem CID: 158702799
• Molecular Formula: C44H39F3N3O7P+2
• Molecular Weight: 809.78 g/mol
• Exact Mass: 809.25
• IUPAC Name: [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]methyl dihydrogen phosphate
• SMILES: CCN(CCC[n+]1ccc(-c2cc[n+](COP(=O)(O)O)cc2)cc1)c1ccc2c(c1)Oc1ccc(Cc3cccc(C(F)(F)F)c3)cc1C21OC(=O)c2ccccc21
• InChI: InChI=1S/C44H37F3N3O7P/c1-2-50(20-6-19-48-21-15-32(16-22-48)33-17-23-49(24-18-33)29-55-58(52,53)54)35-12-13-38-41(28-35)56-40-14-11-31(25-30-7-5-8-34(26-30)44(45,46)47)27-39(40)43(38)37-10-4-3-9-36(37)42(51)57-43/h3-5,7-18,21-24,26-28H,2,6,19-20,25,29H2,1H3/p+2
• InChIKey: ZYOOVCORZORCMQ-UHFFFAOYSA-P
• XLogP: 8.09
• TPSA: 113.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.78
LogP ≤ 5	8.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 [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]methyl dihydrogen phosphate?

The IUPAC name of [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]methyl dihydrogen phosphate (CID 158702799) is [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]methyl dihydrogen phosphate.

What is the SMILES notation for [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]methyl dihydrogen phosphate?

The canonical SMILES for [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]methyl dihydrogen phosphate is CCN(CCC[n+]1ccc(-c2cc[n+](COP(=O)(O)O)cc2)cc1)c1ccc2c(c1)Oc1ccc(Cc3cccc(C(F)(F)F)c3)cc1C21OC(=O)c2ccccc21.

What is the InChIKey of [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]methyl dihydrogen phosphate?

The InChIKey is ZYOOVCORZORCMQ-UHFFFAOYSA-P. The full InChI is InChI=1S/C44H37F3N3O7P/c1-2-50(20-6-19-48-21-15-32(16-22-48)33-17-23-49(24-18-33)29-55-58(52,53)54)35-12-13-38-41(28-35)56-40-14-11-31(25-30-7-5-8-34(26-30)44(45,46)47)27-39(40)43(38)37-10-4-3-9-36(37)42(51)57-43/h3-5,7-18,21-24,26-28H,2,6,19-20,25,29H2,1H3/p+2.

What are the key properties of [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]methyl dihydrogen phosphate?

[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]methyl dihydrogen phosphate has a molecular weight of 809.78 g/mol, XLogP of 8.09, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [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]methyl dihydrogen phosphate is sourced from PubChem (CID 158702799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).