carbanide;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

C47H47F3N3O6P — CID 161474930

About carbanide;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

carbanide;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 161474930) has the molecular formula C47H47F3N3O6P and a molecular weight of 837.88 g/mol. Its IUPAC name is carbanide;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: carbanide;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: 161474930
• Molecular Formula: C47H47F3N3O6P
• Molecular Weight: 837.88 g/mol
• Exact Mass: 837.32
• IUPAC Name: carbanide;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.[CH3-].[CH3-]
• InChI: InChI=1S/C45H39F3N3O6P.2CH3/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;2*1H3/q;2*-1/p+2
• InChIKey: FQFDRBRJRNSEAJ-UHFFFAOYSA-P
• XLogP: 9.10
• TPSA: 104.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	837.88
LogP ≤ 5	9.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of carbanide;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 carbanide;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 161474930) is carbanide;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 carbanide;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 carbanide;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.[CH3-].[CH3-].

What is the InChIKey of carbanide;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 FQFDRBRJRNSEAJ-UHFFFAOYSA-P. The full InChI is InChI=1S/C45H39F3N3O6P.2CH3/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;2*1H3/q;2*-1/p+2.

What are the key properties of carbanide;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?

carbanide;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 837.88 g/mol, XLogP of 9.10, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for carbanide;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 161474930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).