2-[3-(3,3-difluoroazetidin-1-ium-1-ylidene)-6-(3,3-difluoroazetidin-1-yl)-10,10-dimethylanthracen-9-yl]benzoate

C29H24F4N2O2 — CID 135207754

IUPAC2-[3-(3,3-difluoroazetidin-1-ium-1-ylidene)-6-(3,3-difluoroazetidin-1-yl)-10,10-dimethylanthracen-9-yl]benzoate
SMILESCC1(C)C2=CC(=[N+]3CC(F)(F)C3)C=CC2=C(c2ccccc2C(=O)[O-])c2ccc(N3CC(F)(F)C3)cc21
InChIInChI=1S/C29H24F4N2O2/c1-27(2)23-11-17(34-13-28(30,31)14-34)7-9-21(23)25(19-5-3-4-6-20(19)26(36)37)22-10-8-18(12-24(22)27)35-15-29(32,33)16-35/h3-12H,13-16H2,1-2H3
InChIKeyJAWLXICNDZTHQG-UHFFFAOYSA-N
MW508.52 g/mol
LogP4.20
Rot. Bonds3

About 2-[3-(3,3-difluoroazetidin-1-ium-1-ylidene)-6-(3,3-difluoroazetidin-1-yl)-10,10-dimethylanthracen-9-yl]benzoate

2-[3-(3,3-difluoroazetidin-1-ium-1-ylidene)-6-(3,3-difluoroazetidin-1-yl)-10,10-dimethylanthracen-9-yl]benzoate (PubChem CID 135207754) has the molecular formula C29H24F4N2O2 and a molecular weight of 508.52 g/mol. Its IUPAC name is 2-[3-(3,3-difluoroazetidin-1-ium-1-ylidene)-6-(3,3-difluoroazetidin-1-yl)-10,10-dimethylanthracen-9-yl]benzoate.

Molecular Properties

Compound Name2-[3-(3,3-difluoroazetidin-1-ium-1-ylidene)-6-(3,3-difluoroazetidin-1-yl)-10,10-dimethylanthracen-9-yl]benzoate
PubChem CID135207754
Molecular FormulaC29H24F4N2O2
Molecular Weight508.52 g/mol
Exact Mass508.18
IUPAC Name2-[3-(3,3-difluoroazetidin-1-ium-1-ylidene)-6-(3,3-difluoroazetidin-1-yl)-10,10-dimethylanthracen-9-yl]benzoate
SMILESCC1(C)C2=CC(=[N+]3CC(F)(F)C3)C=CC2=C(c2ccccc2C(=O)[O-])c2ccc(N3CC(F)(F)C3)cc21
InChIInChI=1S/C29H24F4N2O2/c1-27(2)23-11-17(34-13-28(30,31)14-34)7-9-21(23)25(19-5-3-4-6-20(19)26(36)37)22-10-8-18(12-24(22)27)35-15-29(32,33)16-35/h3-12H,13-16H2,1-2H3
InChIKeyJAWLXICNDZTHQG-UHFFFAOYSA-N
XLogP4.20
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.52
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', '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)-6-(3,3-difluoroazetidin-1-yl)-10,10-dimethylanthracen-9-yl]benzoate?
The IUPAC name of 2-[3-(3,3-difluoroazetidin-1-ium-1-ylidene)-6-(3,3-difluoroazetidin-1-yl)-10,10-dimethylanthracen-9-yl]benzoate (CID 135207754) is 2-[3-(3,3-difluoroazetidin-1-ium-1-ylidene)-6-(3,3-difluoroazetidin-1-yl)-10,10-dimethylanthracen-9-yl]benzoate.
What is the SMILES notation for 2-[3-(3,3-difluoroazetidin-1-ium-1-ylidene)-6-(3,3-difluoroazetidin-1-yl)-10,10-dimethylanthracen-9-yl]benzoate?
The canonical SMILES for 2-[3-(3,3-difluoroazetidin-1-ium-1-ylidene)-6-(3,3-difluoroazetidin-1-yl)-10,10-dimethylanthracen-9-yl]benzoate is CC1(C)C2=CC(=[N+]3CC(F)(F)C3)C=CC2=C(c2ccccc2C(=O)[O-])c2ccc(N3CC(F)(F)C3)cc21.
What is the InChIKey of 2-[3-(3,3-difluoroazetidin-1-ium-1-ylidene)-6-(3,3-difluoroazetidin-1-yl)-10,10-dimethylanthracen-9-yl]benzoate?
The InChIKey is JAWLXICNDZTHQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F4N2O2/c1-27(2)23-11-17(34-13-28(30,31)14-34)7-9-21(23)25(19-5-3-4-6-20(19)26(36)37)22-10-8-18(12-24(22)27)35-15-29(32,33)16-35/h3-12H,13-16H2,1-2H3.
What are the key properties of 2-[3-(3,3-difluoroazetidin-1-ium-1-ylidene)-6-(3,3-difluoroazetidin-1-yl)-10,10-dimethylanthracen-9-yl]benzoate?
2-[3-(3,3-difluoroazetidin-1-ium-1-ylidene)-6-(3,3-difluoroazetidin-1-yl)-10,10-dimethylanthracen-9-yl]benzoate has a molecular weight of 508.52 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,3-difluoroazetidin-1-ium-1-ylidene)-6-(3,3-difluoroazetidin-1-yl)-10,10-dimethylanthracen-9-yl]benzoate is sourced from PubChem (CID 135207754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).