2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-[2-(2,5-dioxocyclopentyl)oxy-2-oxoethyl]sulfanyl-3,5,6-trifluorobenzoate

C35H31F3N2O6SSi — CID 176590547

IUPAC2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-[2-(2,5-dioxocyclopentyl)oxy-2-oxoethyl]sulfanyl-3,5,6-trifluorobenzoate
SMILESC[Si]1(C)C2=CC(=[N+]3CCC3)C=CC2=C(c2c(F)c(SCC(=O)OC3C(=O)CCC3=O)c(F)c(F)c2C(=O)[O-])c2ccc(N3CCC3)cc21
InChIInChI=1S/C35H31F3N2O6SSi/c1-48(2)24-15-18(39-11-3-12-39)5-7-20(24)27(21-8-6-19(16-25(21)48)40-13-4-14-40)28-29(35(44)45)30(36)32(38)34(31(28)37)47-17-26(43)46-33-22(41)9-10-23(33)42/h5-8,15-16,33H,3-4,9-14,17H2,1-2H3
InChIKeyHHCPBGFCGXJKNH-UHFFFAOYSA-N
MW692.79 g/mol
LogP3.24
Rot. Bonds7

About 2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-[2-(2,5-dioxocyclopentyl)oxy-2-oxoethyl]sulfanyl-3,5,6-trifluorobenzoate

2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-[2-(2,5-dioxocyclopentyl)oxy-2-oxoethyl]sulfanyl-3,5,6-trifluorobenzoate (PubChem CID 176590547) has the molecular formula C35H31F3N2O6SSi and a molecular weight of 692.79 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-[2-(2,5-dioxocyclopentyl)oxy-2-oxoethyl]sulfanyl-3,5,6-trifluorobenzoate.

Molecular Properties

Compound Name2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-[2-(2,5-dioxocyclopentyl)oxy-2-oxoethyl]sulfanyl-3,5,6-trifluorobenzoate
PubChem CID176590547
Molecular FormulaC35H31F3N2O6SSi
Molecular Weight692.79 g/mol
Exact Mass692.16
IUPAC Name2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-[2-(2,5-dioxocyclopentyl)oxy-2-oxoethyl]sulfanyl-3,5,6-trifluorobenzoate
SMILESC[Si]1(C)C2=CC(=[N+]3CCC3)C=CC2=C(c2c(F)c(SCC(=O)OC3C(=O)CCC3=O)c(F)c(F)c2C(=O)[O-])c2ccc(N3CCC3)cc21
InChIInChI=1S/C35H31F3N2O6SSi/c1-48(2)24-15-18(39-11-3-12-39)5-7-20(24)27(21-8-6-19(16-25(21)48)40-13-4-14-40)28-29(35(44)45)30(36)32(38)34(31(28)37)47-17-26(43)46-33-22(41)9-10-23(33)42/h5-8,15-16,33H,3-4,9-14,17H2,1-2H3
InChIKeyHHCPBGFCGXJKNH-UHFFFAOYSA-N
XLogP3.24
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500692.79
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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'}

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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-[2-(2,5-dioxocyclopentyl)oxy-2-oxoethyl]sulfanyl-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-[2-(2,5-dioxocyclopentyl)oxy-2-oxoethyl]sulfanyl-3,5,6-trifluorobenzoate (CID 176590547) is 2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-[2-(2,5-dioxocyclopentyl)oxy-2-oxoethyl]sulfanyl-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-[2-(2,5-dioxocyclopentyl)oxy-2-oxoethyl]sulfanyl-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-[2-(2,5-dioxocyclopentyl)oxy-2-oxoethyl]sulfanyl-3,5,6-trifluorobenzoate is C[Si]1(C)C2=CC(=[N+]3CCC3)C=CC2=C(c2c(F)c(SCC(=O)OC3C(=O)CCC3=O)c(F)c(F)c2C(=O)[O-])c2ccc(N3CCC3)cc21.
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-[2-(2,5-dioxocyclopentyl)oxy-2-oxoethyl]sulfanyl-3,5,6-trifluorobenzoate?
The InChIKey is HHCPBGFCGXJKNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31F3N2O6SSi/c1-48(2)24-15-18(39-11-3-12-39)5-7-20(24)27(21-8-6-19(16-25(21)48)40-13-4-14-40)28-29(35(44)45)30(36)32(38)34(31(28)37)47-17-26(43)46-33-22(41)9-10-23(33)42/h5-8,15-16,33H,3-4,9-14,17H2,1-2H3.
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-[2-(2,5-dioxocyclopentyl)oxy-2-oxoethyl]sulfanyl-3,5,6-trifluorobenzoate?
2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-[2-(2,5-dioxocyclopentyl)oxy-2-oxoethyl]sulfanyl-3,5,6-trifluorobenzoate has a molecular weight of 692.79 g/mol, XLogP of 3.24, 7 rotatable bonds, 0 hydrogen bond donors, and 8 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-[2-(2,5-dioxocyclopentyl)oxy-2-oxoethyl]sulfanyl-3,5,6-trifluorobenzoate is sourced from PubChem (CID 176590547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).