2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-(1-cyano-1-isocyanoethyl)-3,5,6-trifluorobenzoate

C32H27F3N4O2Si — CID 157360313

About 2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-(1-cyano-1-isocyanoethyl)-3,5,6-trifluorobenzoate

2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-(1-cyano-1-isocyanoethyl)-3,5,6-trifluorobenzoate (PubChem CID 157360313) has the molecular formula C32H27F3N4O2Si and a molecular weight of 584.67 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]-4-(1-cyano-1-isocyanoethyl)-3,5,6-trifluorobenzoate.

Molecular Properties

• Compound Name: 2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-(1-cyano-1-isocyanoethyl)-3,5,6-trifluorobenzoate
• PubChem CID: 157360313
• Molecular Formula: C32H27F3N4O2Si
• Molecular Weight: 584.67 g/mol
• Exact Mass: 584.19
• IUPAC Name: 2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-(1-cyano-1-isocyanoethyl)-3,5,6-trifluorobenzoate
• SMILES: [C-]#[N+]C(C)(C#N)c1c(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/C32H27F3N4O2Si/c1-32(17-36,37-2)27-28(33)25(26(31(40)41)29(34)30(27)35)24-20-9-7-18(38-11-5-12-38)15-22(20)42(3,4)23-16-19(8-10-21(23)24)39-13-6-14-39/h7-10,15-16H,5-6,11-14H2,1,3-4H3
• InChIKey: BIOHSYBFZSQTLI-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 74.53 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.67
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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]-4-(1-cyano-1-isocyanoethyl)-3,5,6-trifluorobenzoate?

The IUPAC name of 2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-(1-cyano-1-isocyanoethyl)-3,5,6-trifluorobenzoate (CID 157360313) is 2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-(1-cyano-1-isocyanoethyl)-3,5,6-trifluorobenzoate.

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]-4-(1-cyano-1-isocyanoethyl)-3,5,6-trifluorobenzoate?

The canonical SMILES for 2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-(1-cyano-1-isocyanoethyl)-3,5,6-trifluorobenzoate is [C-]#[N+]C(C)(C#N)c1c(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]-4-(1-cyano-1-isocyanoethyl)-3,5,6-trifluorobenzoate?

The InChIKey is BIOHSYBFZSQTLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27F3N4O2Si/c1-32(17-36,37-2)27-28(33)25(26(31(40)41)29(34)30(27)35)24-20-9-7-18(38-11-5-12-38)15-22(20)42(3,4)23-16-19(8-10-21(23)24)39-13-6-14-39/h7-10,15-16H,5-6,11-14H2,1,3-4H3.

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]-4-(1-cyano-1-isocyanoethyl)-3,5,6-trifluorobenzoate?

2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-(1-cyano-1-isocyanoethyl)-3,5,6-trifluorobenzoate has a molecular weight of 584.67 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 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]-4-(1-cyano-1-isocyanoethyl)-3,5,6-trifluorobenzoate is sourced from PubChem (CID 157360313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).