carbanide;[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

C46H45F3N3O7P — CID 158702798

IUPACcarbanide;[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
SMILESCCN(CCC[n+]1ccc(-c2cc[n+](COP(=O)(O)O)cc2)cc1)c1ccc2c(c1)Oc1ccc(Cc3cccc(C(F)(F)F)c3)cc1C21OC(=O)c2ccccc21.[CH3-].[CH3-]
InChIInChI=1S/C44H37F3N3O7P.2CH3/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;2*1H3/q;2*-1/p+2
InChIKeyLFUOXAFLBWSYQC-UHFFFAOYSA-P
MW839.85 g/mol
LogP8.99
Rot. Bonds12

About carbanide;[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

carbanide;[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 158702798) has the molecular formula C46H45F3N3O7P and a molecular weight of 839.85 g/mol. Its IUPAC name is carbanide;[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 Namecarbanide;[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 CID158702798
Molecular FormulaC46H45F3N3O7P
Molecular Weight839.85 g/mol
Exact Mass839.29
IUPAC Namecarbanide;[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
SMILESCCN(CCC[n+]1ccc(-c2cc[n+](COP(=O)(O)O)cc2)cc1)c1ccc2c(c1)Oc1ccc(Cc3cccc(C(F)(F)F)c3)cc1C21OC(=O)c2ccccc21.[CH3-].[CH3-]
InChIInChI=1S/C44H37F3N3O7P.2CH3/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;2*1H3/q;2*-1/p+2
InChIKeyLFUOXAFLBWSYQC-UHFFFAOYSA-P
XLogP8.99
TPSA113.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.85
LogP ≤ 58.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

Analyze carbanide;[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 with MolForge

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Related Compounds

3'-[acetyl(pyridin-3-yl)amino]-N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-1-oxo-6'-[pyridin-3-yl-(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxamide
CID 58058051
[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
N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-1-oxo-3',6'-bis[pyridin-3-yl-(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxamide
CID 88564459
3-[5-[[(Z)-3-carboxy-3-cyanoprop-2-enyl]-[3-oxo-7'-[3-(trifluoromethyl)anilino]spiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]pentyl]-4-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyridin-1-ium-1-yl]benzoic acid
CID 89840086
3-[5-[[(Z)-3-carboxy-3-cyanoprop-2-enyl]-[3-oxo-7'-[3-(trifluoromethyl)anilino]spiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]pentyl]-4-[4-[1-(4-carboxyphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzoic acid
CID 89843083
2-[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]ethylphosphonic acid
CID 89843086
[(E)-3-[(7'-benzyl-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl)-butylamino]-1-cyanoprop-1-enyl] formate;carbanide;[(Z)-1-cyano-3-[ethyl-[3-oxo-7'-[[3-(trifluoromethyl)phenyl]methyl]spiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]prop-1-enyl] formate;4-[4-[1-(4-formyloxyphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzoic acid
CID 157439096
carbanide;3-[5-[[(Z)-3-cyano-3-formyloxyprop-2-enyl]-[3-oxo-7'-[[3-(trifluoromethyl)phenyl]methyl]spiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]pentyl]-4-[4-[1-(4-formyloxyphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzoic acid
CID 158050547
Carbanide;[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 158809582
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
10'-[3,3-dimethyl-5-(3-methyl-4-pyridinyl)-2H-indol-1-yl]-4,5,6,7-tetrafluorospiro[2-benzofuran-3,7'-benzo[c]xanthene]-1-one
CID 169207722
9'-[3,3-dimethyl-5-(3-methyl-4-pyridinyl)-2H-indol-1-yl]-4,5,6,7-tetrafluorospiro[2-benzofuran-3,12'-benzo[a]xanthene]-1-one
CID 169207739

Frequently Asked Questions

What is the IUPAC name of carbanide;[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 carbanide;[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 158702798) is carbanide;[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 carbanide;[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 carbanide;[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.[CH3-].[CH3-].
What is the InChIKey of carbanide;[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 LFUOXAFLBWSYQC-UHFFFAOYSA-P. The full InChI is InChI=1S/C44H37F3N3O7P.2CH3/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;2*1H3/q;2*-1/p+2.
What are the key properties of carbanide;[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?
carbanide;[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 839.85 g/mol, XLogP of 8.99, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;[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 158702798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).