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

IUPACcarbon dioxide;2-[3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoate;methane
SMILESC.C[Si]1(C)C2=CC(=[N+]3CC(F)C3)C=CC2=C(c2ccccc2C(=O)[O-])c2ccc(N3CC(F)C3)cc21.O=C=O
InChIInChI=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
InChIKeyZZOACNPCAHRWMM-UHFFFAOYSA-N
MW548.66 g/mol
LogP2.83
Rot. Bonds3

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 Namecarbon 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 CID157240604
Molecular FormulaC30H30F2N2O4Si
Molecular Weight548.66 g/mol
Exact Mass548.19
IUPAC Namecarbon dioxide;2-[3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoate;methane
SMILESC.C[Si]1(C)C2=CC(=[N+]3CC(F)C3)C=CC2=C(c2ccccc2C(=O)[O-])c2ccc(N3CC(F)C3)cc21.O=C=O
InChIInChI=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
InChIKeyZZOACNPCAHRWMM-UHFFFAOYSA-N
XLogP2.83
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.66
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 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).