carbon dioxide;2-[3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoate;methane

C30H30F2N2O4Si — CID 157240604

About carbon dioxide;2-[3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoate;methane

carbon dioxide;2-[3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoate;methane (PubChem CID 157240604) has the molecular formula C30H30F2N2O4Si and a molecular weight of 548.66 g/mol. Its IUPAC name is carbon dioxide;2-[3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoate;methane.

Molecular Properties

• Compound Name: carbon dioxide;2-[3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoate;methane
• PubChem CID: 157240604
• Molecular Formula: C30H30F2N2O4Si
• Molecular Weight: 548.66 g/mol
• Exact Mass: 548.19
• IUPAC Name: carbon dioxide;2-[3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoate;methane
• SMILES: C.C[Si]1(C)C2=CC(=[N+]3CC(F)C3)C=CC2=C(c2ccccc2C(=O)[O-])c2ccc(N3CC(F)C3)cc21.O=C=O
• InChI: InChI=1S/C28H26F2N2O2Si.CO2.CH4/c1-35(2)25-11-19(31-13-17(29)14-31)7-9-23(25)27(21-5-3-4-6-22(21)28(33)34)24-10-8-20(12-26(24)35)32-15-18(30)16-32;2-1-3;/h3-12,17-18H,13-16H2,1-2H3;;1H4
• InChIKey: ZZOACNPCAHRWMM-UHFFFAOYSA-N
• XLogP: 2.83
• TPSA: 80.52 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.66
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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'}

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;2-[3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoate;methane?

The IUPAC name of carbon dioxide;2-[3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoate;methane (CID 157240604) is carbon dioxide;2-[3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoate;methane.

What is the SMILES notation for carbon dioxide;2-[3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoate;methane?

The canonical SMILES for carbon dioxide;2-[3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoate;methane is C.C[Si]1(C)C2=CC(=[N+]3CC(F)C3)C=CC2=C(c2ccccc2C(=O)[O-])c2ccc(N3CC(F)C3)cc21.O=C=O.

What is the InChIKey of carbon dioxide;2-[3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoate;methane?

The InChIKey is ZZOACNPCAHRWMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F2N2O2Si.CO2.CH4/c1-35(2)25-11-19(31-13-17(29)14-31)7-9-23(25)27(21-5-3-4-6-22(21)28(33)34)24-10-8-20(12-26(24)35)32-15-18(30)16-32;2-1-3;/h3-12,17-18H,13-16H2,1-2H3;;1H4.

What are the key properties of carbon dioxide;2-[3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoate;methane?

carbon dioxide;2-[3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoate;methane has a molecular weight of 548.66 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for carbon dioxide;2-[3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoate;methane is sourced from PubChem (CID 157240604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).