4-tert-butyl-2-[3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoate

C32H34F2N2O2Si — CID 140772576

IUPAC4-tert-butyl-2-[3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoate
SMILESCC(C)(C)c1ccc(C(=O)[O-])c(C2=C3C=CC(=[N+]4CC(F)C4)C=C3[Si](C)(C)c3cc(N4CC(F)C4)ccc32)c1
InChIInChI=1S/C32H34F2N2O2Si/c1-32(2,3)19-6-9-24(31(37)38)27(12-19)30-25-10-7-22(35-15-20(33)16-35)13-28(25)39(4,5)29-14-23(8-11-26(29)30)36-17-21(34)18-36/h6-14,20-21H,15-18H2,1-5H3
InChIKeyTVPLUOGETSPVLT-UHFFFAOYSA-N
MW544.72 g/mol
LogP4.08
Rot. Bonds3

About 4-tert-butyl-2-[3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoate

4-tert-butyl-2-[3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoate (PubChem CID 140772576) has the molecular formula C32H34F2N2O2Si and a molecular weight of 544.72 g/mol. Its IUPAC name is 4-tert-butyl-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 Name4-tert-butyl-2-[3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoate
PubChem CID140772576
Molecular FormulaC32H34F2N2O2Si
Molecular Weight544.72 g/mol
Exact Mass544.24
IUPAC Name4-tert-butyl-2-[3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoate
SMILESCC(C)(C)c1ccc(C(=O)[O-])c(C2=C3C=CC(=[N+]4CC(F)C4)C=C3[Si](C)(C)c3cc(N4CC(F)C4)ccc32)c1
InChIInChI=1S/C32H34F2N2O2Si/c1-32(2,3)19-6-9-24(31(37)38)27(12-19)30-25-10-7-22(35-15-20(33)16-35)13-28(25)39(4,5)29-14-23(8-11-26(29)30)36-17-21(34)18-36/h6-14,20-21H,15-18H2,1-5H3
InChIKeyTVPLUOGETSPVLT-UHFFFAOYSA-N
XLogP4.08
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.72
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4-tert-butyl-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-tert-butyl-2-[3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoate (CID 140772576) is 4-tert-butyl-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-tert-butyl-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-tert-butyl-2-[3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoate is CC(C)(C)c1ccc(C(=O)[O-])c(C2=C3C=CC(=[N+]4CC(F)C4)C=C3[Si](C)(C)c3cc(N4CC(F)C4)ccc32)c1.
What is the InChIKey of 4-tert-butyl-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 TVPLUOGETSPVLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F2N2O2Si/c1-32(2,3)19-6-9-24(31(37)38)27(12-19)30-25-10-7-22(35-15-20(33)16-35)13-28(25)39(4,5)29-14-23(8-11-26(29)30)36-17-21(34)18-36/h6-14,20-21H,15-18H2,1-5H3.
What are the key properties of 4-tert-butyl-2-[3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoate?
4-tert-butyl-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 544.72 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-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 140772576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).