2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-3,5,6-trifluoro-4-(isocyanomethyl)benzoate

C30H26F3N3O2Si — CID 162450191

About 2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-3,5,6-trifluoro-4-(isocyanomethyl)benzoate

2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-3,5,6-trifluoro-4-(isocyanomethyl)benzoate (PubChem CID 162450191) has the molecular formula C30H26F3N3O2Si and a molecular weight of 545.64 g/mol. Its IUPAC name is 2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-3,5,6-trifluoro-4-(isocyanomethyl)benzoate.

Molecular Properties

• Compound Name: 2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-3,5,6-trifluoro-4-(isocyanomethyl)benzoate
• PubChem CID: 162450191
• Molecular Formula: C30H26F3N3O2Si
• Molecular Weight: 545.64 g/mol
• Exact Mass: 545.17
• IUPAC Name: 2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-3,5,6-trifluoro-4-(isocyanomethyl)benzoate
• SMILES: [C-]#[N+]Cc1c(F)c(F)c(C(=O)[O-])c(C2=C3C=CC(=[N+]4CCC4)C=C3[Si](C)(C)c3cc(N4CCC4)ccc32)c1F
• InChI: InChI=1S/C30H26F3N3O2Si/c1-34-16-21-27(31)25(26(30(37)38)29(33)28(21)32)24-19-8-6-17(35-10-4-11-35)14-22(19)39(2,3)23-15-18(7-9-20(23)24)36-12-5-13-36/h6-9,14-15H,4-5,10-13,16H2,2-3H3
• InChIKey: FOPBGICHZRDGPL-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 50.74 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.64
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', '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 2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-3,5,6-trifluoro-4-(isocyanomethyl)benzoate?

The IUPAC name of 2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-3,5,6-trifluoro-4-(isocyanomethyl)benzoate (CID 162450191) is 2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-3,5,6-trifluoro-4-(isocyanomethyl)benzoate.

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

The canonical SMILES for 2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-3,5,6-trifluoro-4-(isocyanomethyl)benzoate is [C-]#[N+]Cc1c(F)c(F)c(C(=O)[O-])c(C2=C3C=CC(=[N+]4CCC4)C=C3[Si](C)(C)c3cc(N4CCC4)ccc32)c1F.

What is the InChIKey of 2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-3,5,6-trifluoro-4-(isocyanomethyl)benzoate?

The InChIKey is FOPBGICHZRDGPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F3N3O2Si/c1-34-16-21-27(31)25(26(30(37)38)29(33)28(21)32)24-19-8-6-17(35-10-4-11-35)14-22(19)39(2,3)23-15-18(7-9-20(23)24)36-12-5-13-36/h6-9,14-15H,4-5,10-13,16H2,2-3H3.

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

2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-3,5,6-trifluoro-4-(isocyanomethyl)benzoate has a molecular weight of 545.64 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-3,5,6-trifluoro-4-(isocyanomethyl)benzoate is sourced from PubChem (CID 162450191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).