6'-[ethyl-[3-[4-[1-(2-phosphonatoethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]amino]-2'-[3-(trifluoromethyl)anilino]spiro[2-benzofuran-3,9'-xanthene]-1-one

C44H38F3N4O6P — CID 171929680

IUPAC6'-[ethyl-[3-[4-[1-(2-phosphonatoethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]amino]-2'-[3-(trifluoromethyl)anilino]spiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCCN(CCC[n+]1ccc(-c2cc[n+](CCP(=O)([O-])[O-])cc2)cc1)c1ccc2c(c1)Oc1ccc(Nc3cccc(C(F)(F)F)c3)cc1C21OC(=O)c2ccccc21
InChIInChI=1S/C44H38F3N4O6P/c1-2-51(20-6-19-49-21-15-30(16-22-49)31-17-23-50(24-18-31)25-26-58(53,54)55)35-12-13-38-41(29-35)56-40-14-11-34(48-33-8-5-7-32(27-33)44(45,46)47)28-39(40)43(38)37-10-4-3-9-36(37)42(52)57-43/h3-5,7-18,21-24,27-29,48H,2,6,19-20,25-26H2,1H3
InChIKeyIMXRDXUXPQSENT-UHFFFAOYSA-N
MW806.78 g/mol
LogP7.09
Rot. Bonds12

About 6'-[ethyl-[3-[4-[1-(2-phosphonatoethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]amino]-2'-[3-(trifluoromethyl)anilino]spiro[2-benzofuran-3,9'-xanthene]-1-one

6'-[ethyl-[3-[4-[1-(2-phosphonatoethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]amino]-2'-[3-(trifluoromethyl)anilino]spiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 171929680) has the molecular formula C44H38F3N4O6P and a molecular weight of 806.78 g/mol. Its IUPAC name is 6'-[ethyl-[3-[4-[1-(2-phosphonatoethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]amino]-2'-[3-(trifluoromethyl)anilino]spiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name6'-[ethyl-[3-[4-[1-(2-phosphonatoethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]amino]-2'-[3-(trifluoromethyl)anilino]spiro[2-benzofuran-3,9'-xanthene]-1-one
PubChem CID171929680
Molecular FormulaC44H38F3N4O6P
Molecular Weight806.78 g/mol
Exact Mass806.25
IUPAC Name6'-[ethyl-[3-[4-[1-(2-phosphonatoethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]amino]-2'-[3-(trifluoromethyl)anilino]spiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCCN(CCC[n+]1ccc(-c2cc[n+](CCP(=O)([O-])[O-])cc2)cc1)c1ccc2c(c1)Oc1ccc(Nc3cccc(C(F)(F)F)c3)cc1C21OC(=O)c2ccccc21
InChIInChI=1S/C44H38F3N4O6P/c1-2-51(20-6-19-49-21-15-30(16-22-49)31-17-23-50(24-18-31)25-26-58(53,54)55)35-12-13-38-41(29-35)56-40-14-11-34(48-33-8-5-7-32(27-33)44(45,46)47)28-39(40)43(38)37-10-4-3-9-36(37)42(52)57-43/h3-5,7-18,21-24,27-29,48H,2,6,19-20,25-26H2,1H3
InChIKeyIMXRDXUXPQSENT-UHFFFAOYSA-N
XLogP7.09
TPSA121.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.78
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6'-[ethyl-[3-[4-[1-(2-phosphonatoethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]amino]-2'-[3-(trifluoromethyl)anilino]spiro[2-benzofuran-3,9'-xanthene]-1-one with MolForge

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Related Compounds

(3S)-2'-anilino-6'-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 86306490
6'-(N-ethyl-2-methylanilino)-2'-[4-(trifluoromethyl)anilino]spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139833520
6'-[ethyl(3-methylbutyl)amino]-2'-(4-propylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139620223
ethyl 2'-anilino-6'-(diethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylate
CID 21156051
6'-(diethylamino)-2'-(2-ethoxyanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139647861
6'-(dibutylamino)-2'-phenylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139781460
methyl 2-[[6'-(diethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-yl]amino]benzoate
CID 15176948
2'-anilino-6'-(diethylamino)-3'-iodospiro[2-benzofuran-3,9'-xanthene]-1-one
CID 140525779
N-[6'-(diethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-yl]-4-nitrobenzenesulfonamide
CID 54220539
(3S)-2'-amino-3'-chloro-6'-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 7360846
2'-chloro-6'-[4-(dibutylamino)anilino]-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 14323737
2'-anilino-3'-methyl-6'-[pentyl(prop-2-enyl)amino]spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139647868

Frequently Asked Questions

What is the IUPAC name of 6'-[ethyl-[3-[4-[1-(2-phosphonatoethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]amino]-2'-[3-(trifluoromethyl)anilino]spiro[2-benzofuran-3,9'-xanthene]-1-one?
The IUPAC name of 6'-[ethyl-[3-[4-[1-(2-phosphonatoethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]amino]-2'-[3-(trifluoromethyl)anilino]spiro[2-benzofuran-3,9'-xanthene]-1-one (CID 171929680) is 6'-[ethyl-[3-[4-[1-(2-phosphonatoethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]amino]-2'-[3-(trifluoromethyl)anilino]spiro[2-benzofuran-3,9'-xanthene]-1-one.
What is the SMILES notation for 6'-[ethyl-[3-[4-[1-(2-phosphonatoethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]amino]-2'-[3-(trifluoromethyl)anilino]spiro[2-benzofuran-3,9'-xanthene]-1-one?
The canonical SMILES for 6'-[ethyl-[3-[4-[1-(2-phosphonatoethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]amino]-2'-[3-(trifluoromethyl)anilino]spiro[2-benzofuran-3,9'-xanthene]-1-one is CCN(CCC[n+]1ccc(-c2cc[n+](CCP(=O)([O-])[O-])cc2)cc1)c1ccc2c(c1)Oc1ccc(Nc3cccc(C(F)(F)F)c3)cc1C21OC(=O)c2ccccc21.
What is the InChIKey of 6'-[ethyl-[3-[4-[1-(2-phosphonatoethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]amino]-2'-[3-(trifluoromethyl)anilino]spiro[2-benzofuran-3,9'-xanthene]-1-one?
The InChIKey is IMXRDXUXPQSENT-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H38F3N4O6P/c1-2-51(20-6-19-49-21-15-30(16-22-49)31-17-23-50(24-18-31)25-26-58(53,54)55)35-12-13-38-41(29-35)56-40-14-11-34(48-33-8-5-7-32(27-33)44(45,46)47)28-39(40)43(38)37-10-4-3-9-36(37)42(52)57-43/h3-5,7-18,21-24,27-29,48H,2,6,19-20,25-26H2,1H3.
What are the key properties of 6'-[ethyl-[3-[4-[1-(2-phosphonatoethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]amino]-2'-[3-(trifluoromethyl)anilino]spiro[2-benzofuran-3,9'-xanthene]-1-one?
6'-[ethyl-[3-[4-[1-(2-phosphonatoethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]amino]-2'-[3-(trifluoromethyl)anilino]spiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 806.78 g/mol, XLogP of 7.09, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6'-[ethyl-[3-[4-[1-(2-phosphonatoethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]amino]-2'-[3-(trifluoromethyl)anilino]spiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 171929680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).