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

C29H25F4N2O2+ — CID 134386871

IUPAC2-[3-(3,3-difluoroazetidin-1-ium-1-ylidene)-6-(3,3-difluoroazetidin-1-yl)-10,10-dimethylanthracen-9-yl]benzoic acid
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/p+1
InChIKeyJAWLXICNDZTHQG-UHFFFAOYSA-O
MW509.52 g/mol
LogP5.53
Rot. Bonds3

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

2-[3-(3,3-difluoroazetidin-1-ium-1-ylidene)-6-(3,3-difluoroazetidin-1-yl)-10,10-dimethylanthracen-9-yl]benzoic acid (PubChem CID 134386871) has the molecular formula C29H25F4N2O2+ and a molecular weight of 509.52 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]benzoic acid.

Molecular Properties

Compound Name2-[3-(3,3-difluoroazetidin-1-ium-1-ylidene)-6-(3,3-difluoroazetidin-1-yl)-10,10-dimethylanthracen-9-yl]benzoic acid
PubChem CID134386871
Molecular FormulaC29H25F4N2O2+
Molecular Weight509.52 g/mol
Exact Mass509.18
IUPAC Name2-[3-(3,3-difluoroazetidin-1-ium-1-ylidene)-6-(3,3-difluoroazetidin-1-yl)-10,10-dimethylanthracen-9-yl]benzoic acid
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/p+1
InChIKeyJAWLXICNDZTHQG-UHFFFAOYSA-O
XLogP5.53
TPSA43.55 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.52
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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]benzoic acid?
The IUPAC name of 2-[3-(3,3-difluoroazetidin-1-ium-1-ylidene)-6-(3,3-difluoroazetidin-1-yl)-10,10-dimethylanthracen-9-yl]benzoic acid (CID 134386871) is 2-[3-(3,3-difluoroazetidin-1-ium-1-ylidene)-6-(3,3-difluoroazetidin-1-yl)-10,10-dimethylanthracen-9-yl]benzoic acid.
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]benzoic acid?
The canonical SMILES for 2-[3-(3,3-difluoroazetidin-1-ium-1-ylidene)-6-(3,3-difluoroazetidin-1-yl)-10,10-dimethylanthracen-9-yl]benzoic acid 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]benzoic acid?
The InChIKey is JAWLXICNDZTHQG-UHFFFAOYSA-O. 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/p+1.
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]benzoic acid?
2-[3-(3,3-difluoroazetidin-1-ium-1-ylidene)-6-(3,3-difluoroazetidin-1-yl)-10,10-dimethylanthracen-9-yl]benzoic acid has a molecular weight of 509.52 g/mol, XLogP of 5.53, 3 rotatable bonds, 1 hydrogen bond donors, and 2 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]benzoic acid is sourced from PubChem (CID 134386871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).