4-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]-2-[3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoate

C40H47ClF2N2O5Si — CID 158841209

About 4-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]-2-[3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoate

4-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]-2-[3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoate (PubChem CID 158841209) has the molecular formula C40H47ClF2N2O5Si and a molecular weight of 737.36 g/mol. Its IUPAC name is 4-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]-2-[3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoate.

Molecular Properties

• Compound Name: 4-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]-2-[3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoate
• PubChem CID: 158841209
• Molecular Formula: C40H47ClF2N2O5Si
• Molecular Weight: 737.36 g/mol
• Exact Mass: 736.29
• IUPAC Name: 4-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]-2-[3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoate
• SMILES: C[Si]1(C)C2=CC(=[N+]3CC(F)C3)C=CC2=C(c2cc(C(=O)CCCOCCOCCCCCCCl)ccc2C(=O)[O-])c2ccc(N3CC(F)C3)cc21
• InChI: InChI=1S/C40H47ClF2N2O5Si/c1-51(2)37-21-30(44-23-28(42)24-44)10-13-33(37)39(34-14-11-31(22-38(34)51)45-25-29(43)26-45)35-20-27(9-12-32(35)40(47)48)36(46)8-7-17-50-19-18-49-16-6-4-3-5-15-41/h9-14,20-22,28-29H,3-8,15-19,23-26H2,1-2H3
• InChIKey: IYGQJZVLCKULLT-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 81.91 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.36
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]-2-[3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoate?

The IUPAC name of 4-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]-2-[3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoate (CID 158841209) is 4-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]-2-[3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoate.

What is the SMILES notation for 4-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]-2-[3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoate?

The canonical SMILES for 4-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]-2-[3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoate is C[Si]1(C)C2=CC(=[N+]3CC(F)C3)C=CC2=C(c2cc(C(=O)CCCOCCOCCCCCCCl)ccc2C(=O)[O-])c2ccc(N3CC(F)C3)cc21.

What is the InChIKey of 4-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]-2-[3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoate?

The InChIKey is IYGQJZVLCKULLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H47ClF2N2O5Si/c1-51(2)37-21-30(44-23-28(42)24-44)10-13-33(37)39(34-14-11-31(22-38(34)51)45-25-29(43)26-45)35-20-27(9-12-32(35)40(47)48)36(46)8-7-17-50-19-18-49-16-6-4-3-5-15-41/h9-14,20-22,28-29H,3-8,15-19,23-26H2,1-2H3.

What are the key properties of 4-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]-2-[3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoate?

4-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]-2-[3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoate has a molecular weight of 737.36 g/mol, XLogP of 5.57, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]-2-[3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoate is sourced from PubChem (CID 158841209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).