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

C32H19F8N2O3P — CID 162450164

IUPAC2-[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
SMILESO=C([O-])c1c(F)c(F)c(F)c(F)c1C1=C2C=CC(=[N+]3CC(F)(F)C3)C=C2P(=O)(c2ccccc2)c2cc(N3CC(F)(F)C3)ccc21
InChIInChI=1S/C32H19F8N2O3P/c33-26-24(25(30(43)44)27(34)29(36)28(26)35)23-19-8-6-16(41-12-31(37,38)13-41)10-21(19)46(45,18-4-2-1-3-5-18)22-11-17(7-9-20(22)23)42-14-32(39,40)15-42/h1-11H,12-15H2
InChIKeyXCZURHQUPLSPJF-UHFFFAOYSA-N
MW662.47 g/mol
LogP4.75
Rot. Bonds4

About 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

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 (PubChem CID 162450164) has the molecular formula C32H19F8N2O3P and a molecular weight of 662.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID162450164
Molecular FormulaC32H19F8N2O3P
Molecular Weight662.47 g/mol
Exact Mass662.10
IUPAC Name2-[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
SMILESO=C([O-])c1c(F)c(F)c(F)c(F)c1C1=C2C=CC(=[N+]3CC(F)(F)C3)C=C2P(=O)(c2ccccc2)c2cc(N3CC(F)(F)C3)ccc21
InChIInChI=1S/C32H19F8N2O3P/c33-26-24(25(30(43)44)27(34)29(36)28(26)35)23-19-8-6-16(41-12-31(37,38)13-41)10-21(19)46(45,18-4-2-1-3-5-18)22-11-17(7-9-20(22)23)42-14-32(39,40)15-42/h1-11H,12-15H2
InChIKeyXCZURHQUPLSPJF-UHFFFAOYSA-N
XLogP4.75
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500662.47
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C([O-])c1c(F)c(F)c(F)c(F)c1C1=C2C=CC(=[N+]3CC(F)(F)C3)C=C2P(=O)(c2ccccc2)c2cc(N3CC(F)(F)C3)ccc21.
What is the InChIKey of 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?
The InChIKey is XCZURHQUPLSPJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H19F8N2O3P/c33-26-24(25(30(43)44)27(34)29(36)28(26)35)23-19-8-6-16(41-12-31(37,38)13-41)10-21(19)46(45,18-4-2-1-3-5-18)22-11-17(7-9-20(22)23)42-14-32(39,40)15-42/h1-11H,12-15H2.
What are the key properties of 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?
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 has a molecular weight of 662.47 g/mol, XLogP of 4.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162450164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).