2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-[2-[2-(6-chlorohexoxy)ethoxy]ethylsulfanyl]-3,5,6-trifluorobenzoic acid

C38H45ClF3N2O4SSi+ — CID 172837113

IUPAC2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-[2-[2-(6-chlorohexoxy)ethoxy]ethylsulfanyl]-3,5,6-trifluorobenzoic acid
SMILESC[Si]1(C)C2=CC(=[N+]3CCC3)C=CC2=C(c2c(F)c(SCCOCCOCCCCCCCl)c(F)c(F)c2C(=O)O)c2ccc(N3CCC3)cc21
InChIInChI=1S/C38H44ClF3N2O4SSi/c1-50(2)29-23-25(43-14-7-15-43)9-11-27(29)31(28-12-10-26(24-30(28)50)44-16-8-17-44)32-33(38(45)46)34(40)36(42)37(35(32)41)49-22-21-48-20-19-47-18-6-4-3-5-13-39/h9-12,23-24H,3-8,13-22H2,1-2H3/p+1
InChIKeyWHHYQOWWJPQXTJ-UHFFFAOYSA-O
MW746.39 g/mol
LogP7.56
Rot. Bonds16

About 2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-[2-[2-(6-chlorohexoxy)ethoxy]ethylsulfanyl]-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-[2-[2-(6-chlorohexoxy)ethoxy]ethylsulfanyl]-3,5,6-trifluorobenzoic acid (PubChem CID 172837113) has the molecular formula C38H45ClF3N2O4SSi+ and a molecular weight of 746.39 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-(6-chlorohexoxy)ethoxy]ethylsulfanyl]-3,5,6-trifluorobenzoic acid.

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-(6-chlorohexoxy)ethoxy]ethylsulfanyl]-3,5,6-trifluorobenzoic acid
PubChem CID172837113
Molecular FormulaC38H45ClF3N2O4SSi+
Molecular Weight746.39 g/mol
Exact Mass745.25
IUPAC Name2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-[2-[2-(6-chlorohexoxy)ethoxy]ethylsulfanyl]-3,5,6-trifluorobenzoic acid
SMILESC[Si]1(C)C2=CC(=[N+]3CCC3)C=CC2=C(c2c(F)c(SCCOCCOCCCCCCCl)c(F)c(F)c2C(=O)O)c2ccc(N3CCC3)cc21
InChIInChI=1S/C38H44ClF3N2O4SSi/c1-50(2)29-23-25(43-14-7-15-43)9-11-27(29)31(28-12-10-26(24-30(28)50)44-16-8-17-44)32-33(38(45)46)34(40)36(42)37(35(32)41)49-22-21-48-20-19-47-18-6-4-3-5-13-39/h9-12,23-24H,3-8,13-22H2,1-2H3/p+1
InChIKeyWHHYQOWWJPQXTJ-UHFFFAOYSA-O
XLogP7.56
TPSA62.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.39
LogP ≤ 57.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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-(6-chlorohexoxy)ethoxy]ethylsulfanyl]-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-[2-[2-(6-chlorohexoxy)ethoxy]ethylsulfanyl]-3,5,6-trifluorobenzoic acid (CID 172837113) is 2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-[2-[2-(6-chlorohexoxy)ethoxy]ethylsulfanyl]-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-[2-[2-(6-chlorohexoxy)ethoxy]ethylsulfanyl]-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-[2-[2-(6-chlorohexoxy)ethoxy]ethylsulfanyl]-3,5,6-trifluorobenzoic acid is C[Si]1(C)C2=CC(=[N+]3CCC3)C=CC2=C(c2c(F)c(SCCOCCOCCCCCCCl)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-(6-chlorohexoxy)ethoxy]ethylsulfanyl]-3,5,6-trifluorobenzoic acid?
The InChIKey is WHHYQOWWJPQXTJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C38H44ClF3N2O4SSi/c1-50(2)29-23-25(43-14-7-15-43)9-11-27(29)31(28-12-10-26(24-30(28)50)44-16-8-17-44)32-33(38(45)46)34(40)36(42)37(35(32)41)49-22-21-48-20-19-47-18-6-4-3-5-13-39/h9-12,23-24H,3-8,13-22H2,1-2H3/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-[2-[2-(6-chlorohexoxy)ethoxy]ethylsulfanyl]-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-[2-[2-(6-chlorohexoxy)ethoxy]ethylsulfanyl]-3,5,6-trifluorobenzoic acid has a molecular weight of 746.39 g/mol, XLogP of 7.56, 16 rotatable bonds, 1 hydrogen bond donors, and 5 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-(6-chlorohexoxy)ethoxy]ethylsulfanyl]-3,5,6-trifluorobenzoic acid is sourced from PubChem (CID 172837113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).