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

C30H25F4N2O4+ — CID 126599202

IUPAC2-[3-(3,3-difluoroazetidin-1-ium-1-ylidene)-6-(3,3-difluoroazetidin-1-yl)-10,10-dimethylanthracen-9-yl]terephthalic acid
SMILESCC1(C)C2=CC(=[N+]3CC(F)(F)C3)C=CC2=C(c2cc(C(=O)O)ccc2C(=O)O)c2ccc(N3CC(F)(F)C3)cc21
InChIInChI=1S/C30H24F4N2O4/c1-28(2)23-10-17(35-12-29(31,32)13-35)4-7-20(23)25(22-9-16(26(37)38)3-6-19(22)27(39)40)21-8-5-18(11-24(21)28)36-14-30(33,34)15-36/h3-11H,12-15H2,1-2H3,(H-,37,38,39,40)/p+1
InChIKeyMXMUXTJTQPOAJZ-UHFFFAOYSA-O
MW553.53 g/mol
LogP5.23
Rot. Bonds4

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

2-[3-(3,3-difluoroazetidin-1-ium-1-ylidene)-6-(3,3-difluoroazetidin-1-yl)-10,10-dimethylanthracen-9-yl]terephthalic acid (PubChem CID 126599202) has the molecular formula C30H25F4N2O4+ and a molecular weight of 553.53 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]terephthalic acid.

Molecular Properties

Compound Name2-[3-(3,3-difluoroazetidin-1-ium-1-ylidene)-6-(3,3-difluoroazetidin-1-yl)-10,10-dimethylanthracen-9-yl]terephthalic acid
PubChem CID126599202
Molecular FormulaC30H25F4N2O4+
Molecular Weight553.53 g/mol
Exact Mass553.17
IUPAC Name2-[3-(3,3-difluoroazetidin-1-ium-1-ylidene)-6-(3,3-difluoroazetidin-1-yl)-10,10-dimethylanthracen-9-yl]terephthalic acid
SMILESCC1(C)C2=CC(=[N+]3CC(F)(F)C3)C=CC2=C(c2cc(C(=O)O)ccc2C(=O)O)c2ccc(N3CC(F)(F)C3)cc21
InChIInChI=1S/C30H24F4N2O4/c1-28(2)23-10-17(35-12-29(31,32)13-35)4-7-20(23)25(22-9-16(26(37)38)3-6-19(22)27(39)40)21-8-5-18(11-24(21)28)36-14-30(33,34)15-36/h3-11H,12-15H2,1-2H3,(H-,37,38,39,40)/p+1
InChIKeyMXMUXTJTQPOAJZ-UHFFFAOYSA-O
XLogP5.23
TPSA80.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.53
LogP ≤ 55.23
H-Bond Donors ≤ 52
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]terephthalic 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]terephthalic acid (CID 126599202) is 2-[3-(3,3-difluoroazetidin-1-ium-1-ylidene)-6-(3,3-difluoroazetidin-1-yl)-10,10-dimethylanthracen-9-yl]terephthalic 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]terephthalic 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]terephthalic acid is CC1(C)C2=CC(=[N+]3CC(F)(F)C3)C=CC2=C(c2cc(C(=O)O)ccc2C(=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]terephthalic acid?
The InChIKey is MXMUXTJTQPOAJZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H24F4N2O4/c1-28(2)23-10-17(35-12-29(31,32)13-35)4-7-20(23)25(22-9-16(26(37)38)3-6-19(22)27(39)40)21-8-5-18(11-24(21)28)36-14-30(33,34)15-36/h3-11H,12-15H2,1-2H3,(H-,37,38,39,40)/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]terephthalic acid?
2-[3-(3,3-difluoroazetidin-1-ium-1-ylidene)-6-(3,3-difluoroazetidin-1-yl)-10,10-dimethylanthracen-9-yl]terephthalic acid has a molecular weight of 553.53 g/mol, XLogP of 5.23, 4 rotatable bonds, 2 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]terephthalic acid is sourced from PubChem (CID 126599202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).