2-[3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoic acid

C28H27F2N2O2Si+ — CID 140772639

IUPAC2-[3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoic acid
SMILESC[Si]1(C)C2=CC(=[N+]3CC(F)C3)C=CC2=C(c2ccccc2C(=O)O)c2ccc(N3CC(F)C3)cc21
InChIInChI=1S/C28H26F2N2O2Si/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/h3-12,17-18H,13-16H2,1-2H3/p+1
InChIKeyOFBPXYRDDHKUCC-UHFFFAOYSA-O
MW489.62 g/mol
LogP4.11
Rot. Bonds3

About 2-[3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoic acid

2-[3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoic acid (PubChem CID 140772639) has the molecular formula C28H27F2N2O2Si+ and a molecular weight of 489.62 g/mol. Its IUPAC name is 2-[3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoic acid.

Molecular Properties

Compound Name2-[3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoic acid
PubChem CID140772639
Molecular FormulaC28H27F2N2O2Si+
Molecular Weight489.62 g/mol
Exact Mass489.18
IUPAC Name2-[3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoic acid
SMILESC[Si]1(C)C2=CC(=[N+]3CC(F)C3)C=CC2=C(c2ccccc2C(=O)O)c2ccc(N3CC(F)C3)cc21
InChIInChI=1S/C28H26F2N2O2Si/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/h3-12,17-18H,13-16H2,1-2H3/p+1
InChIKeyOFBPXYRDDHKUCC-UHFFFAOYSA-O
XLogP4.11
TPSA43.55 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.62
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-[3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoic acid?
The IUPAC name of 2-[3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoic acid (CID 140772639) is 2-[3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoic acid.
What is the SMILES notation for 2-[3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoic acid?
The canonical SMILES for 2-[3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoic acid is C[Si]1(C)C2=CC(=[N+]3CC(F)C3)C=CC2=C(c2ccccc2C(=O)O)c2ccc(N3CC(F)C3)cc21.
What is the InChIKey of 2-[3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoic acid?
The InChIKey is OFBPXYRDDHKUCC-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H26F2N2O2Si/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/h3-12,17-18H,13-16H2,1-2H3/p+1.
What are the key properties of 2-[3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoic acid?
2-[3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoic acid has a molecular weight of 489.62 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoic acid is sourced from PubChem (CID 140772639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).