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

C49H42F3N4O7P+2 — CID 71249176

IUPAC[4-[4-[1-[3-[ethyl-[3-oxo-7'-[3-(trifluoromethyl)anilino]spiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]propyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]phenyl]methyl dihydrogen phosphate
SMILESCCN(CCC[n+]1ccc(-c2cc[n+](-c3ccc(COP(=O)(O)O)cc3)cc2)cc1)c1ccc2c(c1)Oc1ccc(Nc3cccc(C(F)(F)F)c3)cc1C21OC(=O)c2ccccc21
InChIInChI=1S/C49H40F3N4O7P/c1-2-55(24-6-23-54-25-19-34(20-26-54)35-21-27-56(28-22-35)39-14-11-33(12-15-39)32-61-64(58,59)60)40-16-17-43-46(31-40)62-45-18-13-38(53-37-8-5-7-36(29-37)49(50,51)52)30-44(45)48(43)42-10-4-3-9-41(42)47(57)63-48/h3-5,7-22,25-31,53H,2,6,23-24,32H2,1H3/p+2
InChIKeyHUCAGCQXMKNJIJ-UHFFFAOYSA-P
MW886.86 g/mol
LogP9.77
Rot. Bonds13

About [4-[4-[1-[3-[ethyl-[3-oxo-7'-[3-(trifluoromethyl)anilino]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)anilino]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 71249176) has the molecular formula C49H42F3N4O7P+2 and a molecular weight of 886.86 g/mol. Its IUPAC name is [4-[4-[1-[3-[ethyl-[3-oxo-7'-[3-(trifluoromethyl)anilino]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)anilino]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 CID71249176
Molecular FormulaC49H42F3N4O7P+2
Molecular Weight886.86 g/mol
Exact Mass886.27
IUPAC Name[4-[4-[1-[3-[ethyl-[3-oxo-7'-[3-(trifluoromethyl)anilino]spiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]propyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]phenyl]methyl dihydrogen phosphate
SMILESCCN(CCC[n+]1ccc(-c2cc[n+](-c3ccc(COP(=O)(O)O)cc3)cc2)cc1)c1ccc2c(c1)Oc1ccc(Nc3cccc(C(F)(F)F)c3)cc1C21OC(=O)c2ccccc21
InChIInChI=1S/C49H40F3N4O7P/c1-2-55(24-6-23-54-25-19-34(20-26-54)35-21-27-56(28-22-35)39-14-11-33(12-15-39)32-61-64(58,59)60)40-16-17-43-46(31-40)62-45-18-13-38(53-37-8-5-7-36(29-37)49(50,51)52)30-44(45)48(43)42-10-4-3-9-41(42)47(57)63-48/h3-5,7-22,25-31,53H,2,6,23-24,32H2,1H3/p+2
InChIKeyHUCAGCQXMKNJIJ-UHFFFAOYSA-P
XLogP9.77
TPSA125.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500886.86
LogP ≤ 59.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [4-[4-[1-[3-[ethyl-[3-oxo-7'-[3-(trifluoromethyl)anilino]spiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]propyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]phenyl]methyl dihydrogen phosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[1-[3-[ethyl-[3-oxo-7'-[3-(trifluoromethyl)anilino]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)anilino]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 71249176) is [4-[4-[1-[3-[ethyl-[3-oxo-7'-[3-(trifluoromethyl)anilino]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)anilino]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)anilino]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(Nc3cccc(C(F)(F)F)c3)cc1C21OC(=O)c2ccccc21.
What is the InChIKey of [4-[4-[1-[3-[ethyl-[3-oxo-7'-[3-(trifluoromethyl)anilino]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 HUCAGCQXMKNJIJ-UHFFFAOYSA-P. The full InChI is InChI=1S/C49H40F3N4O7P/c1-2-55(24-6-23-54-25-19-34(20-26-54)35-21-27-56(28-22-35)39-14-11-33(12-15-39)32-61-64(58,59)60)40-16-17-43-46(31-40)62-45-18-13-38(53-37-8-5-7-36(29-37)49(50,51)52)30-44(45)48(43)42-10-4-3-9-41(42)47(57)63-48/h3-5,7-22,25-31,53H,2,6,23-24,32H2,1H3/p+2.
What are the key properties of [4-[4-[1-[3-[ethyl-[3-oxo-7'-[3-(trifluoromethyl)anilino]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)anilino]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 886.86 g/mol, XLogP of 9.77, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[1-[3-[ethyl-[3-oxo-7'-[3-(trifluoromethyl)anilino]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 71249176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).