[4-[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]phenyl]methyl dihydrogen phosphate

C50H43F3N3O7P+2 — CID 158809583

About [4-[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]phenyl]methyl dihydrogen phosphate

[4-[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]phenyl]methyl dihydrogen phosphate (PubChem CID 158809583) has the molecular formula C50H43F3N3O7P+2 and a molecular weight of 885.88 g/mol. Its IUPAC name is [4-[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]phenyl]methyl dihydrogen phosphate.

Molecular Properties

• Compound Name: [4-[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]phenyl]methyl dihydrogen phosphate
• PubChem CID: 158809583
• Molecular Formula: C50H43F3N3O7P+2
• Molecular Weight: 885.88 g/mol
• Exact Mass: 885.28
• IUPAC Name: [4-[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]phenyl]methyl dihydrogen phosphate
• SMILES: CCN(CCC[n+]1ccc(-c2cc[n+](-c3ccc(COP(=O)(O)O)cc3)cc2)cc1)c1ccc2c(c1)Oc1ccc(Cc3cccc(C(F)(F)F)c3)cc1C21OC(=O)c2ccccc21
• InChI: InChI=1S/C50H41F3N3O7P/c1-2-55(24-6-23-54-25-19-37(20-26-54)38-21-27-56(28-22-38)40-14-11-34(12-15-40)33-61-64(58,59)60)41-16-17-44-47(32-41)62-46-18-13-36(29-35-7-5-8-39(30-35)50(51,52)53)31-45(46)49(44)43-10-4-3-9-42(43)48(57)63-49/h3-5,7-22,25-28,30-32H,2,6,23-24,29,33H2,1H3/p+2
• InChIKey: FMGNVJZJWQOOHS-UHFFFAOYSA-P
• XLogP: 9.62
• TPSA: 113.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	885.88
LogP ≤ 5	9.62
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-[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]phenyl]methyl dihydrogen phosphate?

The IUPAC name of [4-[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]phenyl]methyl dihydrogen phosphate (CID 158809583) is [4-[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]phenyl]methyl dihydrogen phosphate.

What is the SMILES notation for [4-[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]phenyl]methyl dihydrogen phosphate?

The canonical SMILES for [4-[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]phenyl]methyl dihydrogen phosphate is CCN(CCC[n+]1ccc(-c2cc[n+](-c3ccc(COP(=O)(O)O)cc3)cc2)cc1)c1ccc2c(c1)Oc1ccc(Cc3cccc(C(F)(F)F)c3)cc1C21OC(=O)c2ccccc21.

What is the InChIKey of [4-[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]phenyl]methyl dihydrogen phosphate?

The InChIKey is FMGNVJZJWQOOHS-UHFFFAOYSA-P. The full InChI is InChI=1S/C50H41F3N3O7P/c1-2-55(24-6-23-54-25-19-37(20-26-54)38-21-27-56(28-22-38)40-14-11-34(12-15-40)33-61-64(58,59)60)41-16-17-44-47(32-41)62-46-18-13-36(29-35-7-5-8-39(30-35)50(51,52)53)31-45(46)49(44)43-10-4-3-9-42(43)48(57)63-49/h3-5,7-22,25-28,30-32H,2,6,23-24,29,33H2,1H3/p+2.

What are the key properties of [4-[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]phenyl]methyl dihydrogen phosphate?

[4-[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]phenyl]methyl dihydrogen phosphate has a molecular weight of 885.88 g/mol, XLogP of 9.62, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[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]phenyl]methyl dihydrogen phosphate is sourced from PubChem (CID 158809583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).