3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5,10-diphenylacridophosphine 5-oxide

C31H26F2N2OP+ — CID 167484582

IUPAC3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5,10-diphenylacridophosphine 5-oxide
SMILESO=P1(c2ccccc2)C2=CC(=[N+]3CC(F)C3)C=CC2=C(c2ccccc2)c2ccc(N3CC(F)C3)cc21
InChIInChI=1S/C31H26F2N2OP/c32-22-17-34(18-22)24-11-13-27-29(15-24)37(36,26-9-5-2-6-10-26)30-16-25(35-19-23(33)20-35)12-14-28(30)31(27)21-7-3-1-4-8-21/h1-16,22-23H,17-20H2/q+1
InChIKeyHNXQAUMTBWZYSA-UHFFFAOYSA-N
MW511.53 g/mol
LogP5.23
Rot. Bonds3

About 3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5,10-diphenylacridophosphine 5-oxide

3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5,10-diphenylacridophosphine 5-oxide (PubChem CID 167484582) has the molecular formula C31H26F2N2OP+ and a molecular weight of 511.53 g/mol. Its IUPAC name is 3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5,10-diphenylacridophosphine 5-oxide.

Molecular Properties

Compound Name3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5,10-diphenylacridophosphine 5-oxide
PubChem CID167484582
Molecular FormulaC31H26F2N2OP+
Molecular Weight511.53 g/mol
Exact Mass511.17
IUPAC Name3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5,10-diphenylacridophosphine 5-oxide
SMILESO=P1(c2ccccc2)C2=CC(=[N+]3CC(F)C3)C=CC2=C(c2ccccc2)c2ccc(N3CC(F)C3)cc21
InChIInChI=1S/C31H26F2N2OP/c32-22-17-34(18-22)24-11-13-27-29(15-24)37(36,26-9-5-2-6-10-26)30-16-25(35-19-23(33)20-35)12-14-28(30)31(27)21-7-3-1-4-8-21/h1-16,22-23H,17-20H2/q+1
InChIKeyHNXQAUMTBWZYSA-UHFFFAOYSA-N
XLogP5.23
TPSA23.32 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.53
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[10-[2-(chloromethyl)phenyl]-7-(3-fluoroazetidin-1-yl)-5-oxo-5-phenylacridophosphin-3-ylidene]nickel
CID 167484553
4-[3-[4-[(2-amino-6-chloropyrimidin-4-yl)oxymethyl]phenyl]propanoyl]-2,3,5-trifluoro-6-[3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5-oxo-5-phenylacridophosphin-10-yl]benzoic acid
CID 158589293
2-[3-(3,3-difluoroazetidin-1-ium-1-ylidene)-7-(3,3-difluoroazetidin-1-yl)-5-oxo-5-phenylacridophosphin-10-yl]-3,4,5,6-tetrafluorobenzoate
CID 162450164
2-[3-(azepan-1-ium-1-ylidene)-7-(azepan-1-yl)-5-oxo-5-phenylacridophosphin-10-yl]-4-azido-3,5,6-trifluorobenzoate
CID 177267670
4-[5-ethenyl-3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5-methylbenzo[b][1]benzosilin-10-yl]-3,5-dimethoxybenzoic acid
CID 169322672
7-hydroxy-10-(2-methylphenyl)-5-oxo-5-phenylacridophosphin-3-one
CID 132564416
4-azido-2,3,5-trifluoro-6-(5-hydroxy-5-oxo-3-piperidin-1-ium-1-ylidene-7-piperidin-1-ylacridophosphin-10-yl)benzoate
CID 177267656
5-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-2-phenylphenol
CID 57467092
[7-(diethylamino)-5-oxido-5-oxo-10-phenylacridophosphin-3-ylidene]-diethylazanium
CID 147988149
2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5-oxo-5-phosphanylacridophosphin-10-yl]-4-[5-(6-chlorohexoxy)pentylcarbamoyl]-3,5,6-trifluorobenzoic acid
CID 161262229
1,2,3-triphenylisophosphindole 2-oxide
CID 135051366
2,3,4,5-tetrafluoro-6-[3-(3-fluoroazetidin-1-ium-1-ylidene)-6-(3-fluoroazetidin-1-yl)xanthen-9-yl]benzoic acid
CID 162450245

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5,10-diphenylacridophosphine 5-oxide?
The IUPAC name of 3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5,10-diphenylacridophosphine 5-oxide (CID 167484582) is 3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5,10-diphenylacridophosphine 5-oxide.
What is the SMILES notation for 3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5,10-diphenylacridophosphine 5-oxide?
The canonical SMILES for 3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5,10-diphenylacridophosphine 5-oxide is O=P1(c2ccccc2)C2=CC(=[N+]3CC(F)C3)C=CC2=C(c2ccccc2)c2ccc(N3CC(F)C3)cc21.
What is the InChIKey of 3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5,10-diphenylacridophosphine 5-oxide?
The InChIKey is HNXQAUMTBWZYSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F2N2OP/c32-22-17-34(18-22)24-11-13-27-29(15-24)37(36,26-9-5-2-6-10-26)30-16-25(35-19-23(33)20-35)12-14-28(30)31(27)21-7-3-1-4-8-21/h1-16,22-23H,17-20H2/q+1.
What are the key properties of 3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5,10-diphenylacridophosphine 5-oxide?
3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5,10-diphenylacridophosphine 5-oxide has a molecular weight of 511.53 g/mol, XLogP of 5.23, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5,10-diphenylacridophosphine 5-oxide is sourced from PubChem (CID 167484582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).