2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-(3,3-dimethyl-2-oxobutyl)sulfanyl-3,5,6-trifluorobenzoic acid

C34H36F3N2O3SSi+ — CID 164708324

About 2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-(3,3-dimethyl-2-oxobutyl)sulfanyl-3,5,6-trifluorobenzoic acid

2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-(3,3-dimethyl-2-oxobutyl)sulfanyl-3,5,6-trifluorobenzoic acid (PubChem CID 164708324) has the molecular formula C34H36F3N2O3SSi+ and a molecular weight of 637.82 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-(3,3-dimethyl-2-oxobutyl)sulfanyl-3,5,6-trifluorobenzoic acid.

Molecular Properties

• Compound Name: 2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-(3,3-dimethyl-2-oxobutyl)sulfanyl-3,5,6-trifluorobenzoic acid
• PubChem CID: 164708324
• Molecular Formula: C34H36F3N2O3SSi+
• Molecular Weight: 637.82 g/mol
• Exact Mass: 637.22
• IUPAC Name: 2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-(3,3-dimethyl-2-oxobutyl)sulfanyl-3,5,6-trifluorobenzoic acid
• SMILES: CC(C)(C)C(=O)CSc1c(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/C34H35F3N2O3SSi/c1-34(2,3)25(40)18-43-32-30(36)27(28(33(41)42)29(35)31(32)37)26-21-10-8-19(38-12-6-13-38)16-23(21)44(4,5)24-17-20(9-11-22(24)26)39-14-7-15-39/h8-11,16-17H,6-7,12-15,18H2,1-5H3/p+1
• InChIKey: DVZULYSFVPFWSN-UHFFFAOYSA-O
• XLogP: 6.34
• TPSA: 60.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.82
LogP ≤ 5	6.34
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]-4-(3,3-dimethyl-2-oxobutyl)sulfanyl-3,5,6-trifluorobenzoic acid?

The IUPAC name of 2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-(3,3-dimethyl-2-oxobutyl)sulfanyl-3,5,6-trifluorobenzoic acid (CID 164708324) is 2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-(3,3-dimethyl-2-oxobutyl)sulfanyl-3,5,6-trifluorobenzoic 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]-4-(3,3-dimethyl-2-oxobutyl)sulfanyl-3,5,6-trifluorobenzoic acid?

The canonical SMILES for 2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-(3,3-dimethyl-2-oxobutyl)sulfanyl-3,5,6-trifluorobenzoic acid is CC(C)(C)C(=O)CSc1c(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-(3,3-dimethyl-2-oxobutyl)sulfanyl-3,5,6-trifluorobenzoic acid?

The InChIKey is DVZULYSFVPFWSN-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H35F3N2O3SSi/c1-34(2,3)25(40)18-43-32-30(36)27(28(33(41)42)29(35)31(32)37)26-21-10-8-19(38-12-6-13-38)16-23(21)44(4,5)24-17-20(9-11-22(24)26)39-14-7-15-39/h8-11,16-17H,6-7,12-15,18H2,1-5H3/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]-4-(3,3-dimethyl-2-oxobutyl)sulfanyl-3,5,6-trifluorobenzoic acid?

2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-(3,3-dimethyl-2-oxobutyl)sulfanyl-3,5,6-trifluorobenzoic acid has a molecular weight of 637.82 g/mol, XLogP of 6.34, 6 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]-4-(3,3-dimethyl-2-oxobutyl)sulfanyl-3,5,6-trifluorobenzoic acid is sourced from PubChem (CID 164708324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).