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

C34H30F2N3O6Si+ — CID 169322680

IUPAC4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-[5-ethenyl-3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5-methylbenzo[b][1]benzosilin-10-yl]benzoic acid
SMILESC=C[Si]1(C)C2=CC(=[N+]3CC(F)C3)C=CC2=C(c2cc(C(=O)ON3C(=O)CCC3=O)ccc2C(=O)O)c2ccc(N3CC(F)C3)cc21
InChIInChI=1S/C34H29F2N3O6Si/c1-3-46(2)28-13-22(37-15-20(35)16-37)5-8-25(28)32(26-9-6-23(14-29(26)46)38-17-21(36)18-38)27-12-19(4-7-24(27)33(42)43)34(44)45-39-30(40)10-11-31(39)41/h3-9,12-14,20-21H,1,10-11,15-18H2,2H3/p+1
InChIKeyARTZOYFJXJWSAL-UHFFFAOYSA-O
MW642.71 g/mol
LogP3.43
Rot. Bonds6

About 4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-[5-ethenyl-3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5-methylbenzo[b][1]benzosilin-10-yl]benzoic acid

4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-[5-ethenyl-3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5-methylbenzo[b][1]benzosilin-10-yl]benzoic acid (PubChem CID 169322680) has the molecular formula C34H30F2N3O6Si+ and a molecular weight of 642.71 g/mol. Its IUPAC name is 4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-[5-ethenyl-3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5-methylbenzo[b][1]benzosilin-10-yl]benzoic acid.

Molecular Properties

Compound Name4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-[5-ethenyl-3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5-methylbenzo[b][1]benzosilin-10-yl]benzoic acid
PubChem CID169322680
Molecular FormulaC34H30F2N3O6Si+
Molecular Weight642.71 g/mol
Exact Mass642.19
IUPAC Name4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-[5-ethenyl-3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5-methylbenzo[b][1]benzosilin-10-yl]benzoic acid
SMILESC=C[Si]1(C)C2=CC(=[N+]3CC(F)C3)C=CC2=C(c2cc(C(=O)ON3C(=O)CCC3=O)ccc2C(=O)O)c2ccc(N3CC(F)C3)cc21
InChIInChI=1S/C34H29F2N3O6Si/c1-3-46(2)28-13-22(37-15-20(35)16-37)5-8-25(28)32(26-9-6-23(14-29(26)46)38-17-21(36)18-38)27-12-19(4-7-24(27)33(42)43)34(44)45-39-30(40)10-11-31(39)41/h3-9,12-14,20-21H,1,10-11,15-18H2,2H3/p+1
InChIKeyARTZOYFJXJWSAL-UHFFFAOYSA-O
XLogP3.43
TPSA107.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.71
LogP ≤ 53.43
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 4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-[5-ethenyl-3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5-methylbenzo[b][1]benzosilin-10-yl]benzoic acid?
The IUPAC name of 4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-[5-ethenyl-3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5-methylbenzo[b][1]benzosilin-10-yl]benzoic acid (CID 169322680) is 4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-[5-ethenyl-3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5-methylbenzo[b][1]benzosilin-10-yl]benzoic acid.
What is the SMILES notation for 4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-[5-ethenyl-3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5-methylbenzo[b][1]benzosilin-10-yl]benzoic acid?
The canonical SMILES for 4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-[5-ethenyl-3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5-methylbenzo[b][1]benzosilin-10-yl]benzoic acid is C=C[Si]1(C)C2=CC(=[N+]3CC(F)C3)C=CC2=C(c2cc(C(=O)ON3C(=O)CCC3=O)ccc2C(=O)O)c2ccc(N3CC(F)C3)cc21.
What is the InChIKey of 4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-[5-ethenyl-3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5-methylbenzo[b][1]benzosilin-10-yl]benzoic acid?
The InChIKey is ARTZOYFJXJWSAL-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H29F2N3O6Si/c1-3-46(2)28-13-22(37-15-20(35)16-37)5-8-25(28)32(26-9-6-23(14-29(26)46)38-17-21(36)18-38)27-12-19(4-7-24(27)33(42)43)34(44)45-39-30(40)10-11-31(39)41/h3-9,12-14,20-21H,1,10-11,15-18H2,2H3/p+1.
What are the key properties of 4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-[5-ethenyl-3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5-methylbenzo[b][1]benzosilin-10-yl]benzoic acid?
4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-[5-ethenyl-3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5-methylbenzo[b][1]benzosilin-10-yl]benzoic acid has a molecular weight of 642.71 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-[5-ethenyl-3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5-methylbenzo[b][1]benzosilin-10-yl]benzoic acid is sourced from PubChem (CID 169322680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).