2-[3-(3,3-difluoroazetidin-1-ium-1-ylidene)-7-(3,3-difluoroazetidin-1-yl)-5-ethenyl-5-methylbenzo[b][1]benzosilin-10-yl]terephthalic acid

C30H25F4N2O4Si+ — CID 169322722

IUPAC2-[3-(3,3-difluoroazetidin-1-ium-1-ylidene)-7-(3,3-difluoroazetidin-1-yl)-5-ethenyl-5-methylbenzo[b][1]benzosilin-10-yl]terephthalic acid
SMILESC=C[Si]1(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/C30H24F4N2O4Si/c1-3-41(2)24-11-18(35-13-29(31,32)14-35)5-8-21(24)26(23-10-17(27(37)38)4-7-20(23)28(39)40)22-9-6-19(12-25(22)41)36-15-30(33,34)16-36/h3-12H,1,13-16H2,2H3,(H-,37,38,39,40)/p+1
InChIKeyGUNVHJWWFFZILX-UHFFFAOYSA-O
MW581.62 g/mol
LogP4.50
Rot. Bonds5

About 2-[3-(3,3-difluoroazetidin-1-ium-1-ylidene)-7-(3,3-difluoroazetidin-1-yl)-5-ethenyl-5-methylbenzo[b][1]benzosilin-10-yl]terephthalic acid

2-[3-(3,3-difluoroazetidin-1-ium-1-ylidene)-7-(3,3-difluoroazetidin-1-yl)-5-ethenyl-5-methylbenzo[b][1]benzosilin-10-yl]terephthalic acid (PubChem CID 169322722) has the molecular formula C30H25F4N2O4Si+ and a molecular weight of 581.62 g/mol. Its IUPAC name is 2-[3-(3,3-difluoroazetidin-1-ium-1-ylidene)-7-(3,3-difluoroazetidin-1-yl)-5-ethenyl-5-methylbenzo[b][1]benzosilin-10-yl]terephthalic acid.

Molecular Properties

Compound Name2-[3-(3,3-difluoroazetidin-1-ium-1-ylidene)-7-(3,3-difluoroazetidin-1-yl)-5-ethenyl-5-methylbenzo[b][1]benzosilin-10-yl]terephthalic acid
PubChem CID169322722
Molecular FormulaC30H25F4N2O4Si+
Molecular Weight581.62 g/mol
Exact Mass581.15
IUPAC Name2-[3-(3,3-difluoroazetidin-1-ium-1-ylidene)-7-(3,3-difluoroazetidin-1-yl)-5-ethenyl-5-methylbenzo[b][1]benzosilin-10-yl]terephthalic acid
SMILESC=C[Si]1(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/C30H24F4N2O4Si/c1-3-41(2)24-11-18(35-13-29(31,32)14-35)5-8-21(24)26(23-10-17(27(37)38)4-7-20(23)28(39)40)22-9-6-19(12-25(22)41)36-15-30(33,34)16-36/h3-12H,1,13-16H2,2H3,(H-,37,38,39,40)/p+1
InChIKeyGUNVHJWWFFZILX-UHFFFAOYSA-O
XLogP4.50
TPSA80.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.62
LogP ≤ 54.50
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': 'heavy_metal', '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-ethenyl-5-methylbenzo[b][1]benzosilin-10-yl]terephthalic acid?
The IUPAC name of 2-[3-(3,3-difluoroazetidin-1-ium-1-ylidene)-7-(3,3-difluoroazetidin-1-yl)-5-ethenyl-5-methylbenzo[b][1]benzosilin-10-yl]terephthalic acid (CID 169322722) is 2-[3-(3,3-difluoroazetidin-1-ium-1-ylidene)-7-(3,3-difluoroazetidin-1-yl)-5-ethenyl-5-methylbenzo[b][1]benzosilin-10-yl]terephthalic acid.
What is the SMILES notation for 2-[3-(3,3-difluoroazetidin-1-ium-1-ylidene)-7-(3,3-difluoroazetidin-1-yl)-5-ethenyl-5-methylbenzo[b][1]benzosilin-10-yl]terephthalic acid?
The canonical SMILES for 2-[3-(3,3-difluoroazetidin-1-ium-1-ylidene)-7-(3,3-difluoroazetidin-1-yl)-5-ethenyl-5-methylbenzo[b][1]benzosilin-10-yl]terephthalic acid is C=C[Si]1(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)-7-(3,3-difluoroazetidin-1-yl)-5-ethenyl-5-methylbenzo[b][1]benzosilin-10-yl]terephthalic acid?
The InChIKey is GUNVHJWWFFZILX-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H24F4N2O4Si/c1-3-41(2)24-11-18(35-13-29(31,32)14-35)5-8-21(24)26(23-10-17(27(37)38)4-7-20(23)28(39)40)22-9-6-19(12-25(22)41)36-15-30(33,34)16-36/h3-12H,1,13-16H2,2H3,(H-,37,38,39,40)/p+1.
What are the key properties of 2-[3-(3,3-difluoroazetidin-1-ium-1-ylidene)-7-(3,3-difluoroazetidin-1-yl)-5-ethenyl-5-methylbenzo[b][1]benzosilin-10-yl]terephthalic acid?
2-[3-(3,3-difluoroazetidin-1-ium-1-ylidene)-7-(3,3-difluoroazetidin-1-yl)-5-ethenyl-5-methylbenzo[b][1]benzosilin-10-yl]terephthalic acid has a molecular weight of 581.62 g/mol, XLogP of 4.50, 5 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)-7-(3,3-difluoroazetidin-1-yl)-5-ethenyl-5-methylbenzo[b][1]benzosilin-10-yl]terephthalic acid is sourced from PubChem (CID 169322722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).