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

C30H28F3N2O4Si+ — CID 162450135

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-methoxycarbonylbenzoic acid

2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-3,5,6-trifluoro-4-methoxycarbonylbenzoic acid (PubChem CID 162450135) has the molecular formula C30H28F3N2O4Si+ and a molecular weight of 565.64 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-methoxycarbonylbenzoic acid.

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-methoxycarbonylbenzoic acid
• PubChem CID: 162450135
• Molecular Formula: C30H28F3N2O4Si+
• Molecular Weight: 565.64 g/mol
• Exact Mass: 565.18
• 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-methoxycarbonylbenzoic acid
• SMILES: COC(=O)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/C30H27F3N2O4Si/c1-39-30(38)25-26(31)23(24(29(36)37)27(32)28(25)33)22-18-8-6-16(34-10-4-11-34)14-20(18)40(2,3)21-15-17(7-9-19(21)22)35-12-5-13-35/h6-9,14-15H,4-5,10-13H2,1-3H3/p+1
• InChIKey: BKFRNQLOLJAPDO-UHFFFAOYSA-O
• XLogP: 4.42
• TPSA: 69.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.64
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', '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-methoxycarbonylbenzoic acid?

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-methoxycarbonylbenzoic acid (CID 162450135) 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-methoxycarbonylbenzoic acid.

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-methoxycarbonylbenzoic acid?

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-methoxycarbonylbenzoic acid is COC(=O)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]-3,5,6-trifluoro-4-methoxycarbonylbenzoic acid?

The InChIKey is BKFRNQLOLJAPDO-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H27F3N2O4Si/c1-39-30(38)25-26(31)23(24(29(36)37)27(32)28(25)33)22-18-8-6-16(34-10-4-11-34)14-20(18)40(2,3)21-15-17(7-9-19(21)22)35-12-5-13-35/h6-9,14-15H,4-5,10-13H2,1-3H3/p+1.

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-methoxycarbonylbenzoic acid?

2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-3,5,6-trifluoro-4-methoxycarbonylbenzoic acid has a molecular weight of 565.64 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 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]-3,5,6-trifluoro-4-methoxycarbonylbenzoic acid is sourced from PubChem (CID 162450135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).