2-[3-(3,3-difluoroazetidin-1-ium-1-ylidene)-7-(3,3-difluoroazetidin-1-yl)-5-ethenyl-5-methylbenzo[b][1]benzosilin-10-yl]-4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoic acid

C34H28F4N3O6Si+ — CID 169322695

IUPAC2-[3-(3,3-difluoroazetidin-1-ium-1-ylidene)-7-(3,3-difluoroazetidin-1-yl)-5-ethenyl-5-methylbenzo[b][1]benzosilin-10-yl]-4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoic acid
SMILESC=C[Si]1(C)C2=CC(=[N+]3CC(F)(F)C3)C=CC2=C(c2cc(C(=O)ON3C(=O)CCC3=O)ccc2C(=O)O)c2ccc(N3CC(F)(F)C3)cc21
InChIInChI=1S/C34H27F4N3O6Si/c1-3-48(2)26-13-20(39-15-33(35,36)16-39)5-8-23(26)30(24-9-6-21(14-27(24)48)40-17-34(37,38)18-40)25-12-19(4-7-22(25)31(44)45)32(46)47-41-28(42)10-11-29(41)43/h3-9,12-14H,1,10-11,15-18H2,2H3/p+1
InChIKeyYENPFNORFMIKBX-UHFFFAOYSA-O
MW678.69 g/mol
LogP4.03
Rot. Bonds6

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]-4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoic 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]-4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoic acid (PubChem CID 169322695) has the molecular formula C34H28F4N3O6Si+ and a molecular weight of 678.69 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]-4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoic 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]-4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoic acid
PubChem CID169322695
Molecular FormulaC34H28F4N3O6Si+
Molecular Weight678.69 g/mol
Exact Mass678.17
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]-4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoic acid
SMILESC=C[Si]1(C)C2=CC(=[N+]3CC(F)(F)C3)C=CC2=C(c2cc(C(=O)ON3C(=O)CCC3=O)ccc2C(=O)O)c2ccc(N3CC(F)(F)C3)cc21
InChIInChI=1S/C34H27F4N3O6Si/c1-3-48(2)26-13-20(39-15-33(35,36)16-39)5-8-23(26)30(24-9-6-21(14-27(24)48)40-17-34(37,38)18-40)25-12-19(4-7-22(25)31(44)45)32(46)47-41-28(42)10-11-29(41)43/h3-9,12-14H,1,10-11,15-18H2,2H3/p+1
InChIKeyYENPFNORFMIKBX-UHFFFAOYSA-O
XLogP4.03
TPSA107.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500678.69
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', '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]-4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoic 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]-4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoic acid (CID 169322695) 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]-4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoic 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]-4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoic 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]-4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoic acid is C=C[Si]1(C)C2=CC(=[N+]3CC(F)(F)C3)C=CC2=C(c2cc(C(=O)ON3C(=O)CCC3=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]-4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoic acid?
The InChIKey is YENPFNORFMIKBX-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H27F4N3O6Si/c1-3-48(2)26-13-20(39-15-33(35,36)16-39)5-8-23(26)30(24-9-6-21(14-27(24)48)40-17-34(37,38)18-40)25-12-19(4-7-22(25)31(44)45)32(46)47-41-28(42)10-11-29(41)43/h3-9,12-14H,1,10-11,15-18H2,2H3/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]-4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoic 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]-4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoic acid has a molecular weight of 678.69 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 6 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]-4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoic acid is sourced from PubChem (CID 169322695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).