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

C35H39F3N2O2Si — CID 162450221

IUPAC2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-(2,2-dimethylpentan-3-yl)-3,5,6-trifluorobenzoate
SMILESCCC(c1c(F)c(F)c(C(=O)[O-])c(C2=C3C=CC(=[N+]4CCC4)C=C3[Si](C)(C)c3cc(N4CCC4)ccc32)c1F)C(C)(C)C
InChIInChI=1S/C35H39F3N2O2Si/c1-7-24(35(2,3)4)28-31(36)29(30(34(41)42)33(38)32(28)37)27-22-12-10-20(39-14-8-15-39)18-25(22)43(5,6)26-19-21(11-13-23(26)27)40-16-9-17-40/h10-13,18-19,24H,7-9,14-17H2,1-6H3
InChIKeyGYORUACJYOOKMF-UHFFFAOYSA-N
MW604.79 g/mol
LogP5.84
Rot. Bonds5

About 2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-(2,2-dimethylpentan-3-yl)-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-dimethylpentan-3-yl)-3,5,6-trifluorobenzoate (PubChem CID 162450221) has the molecular formula C35H39F3N2O2Si and a molecular weight of 604.79 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-dimethylpentan-3-yl)-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-dimethylpentan-3-yl)-3,5,6-trifluorobenzoate
PubChem CID162450221
Molecular FormulaC35H39F3N2O2Si
Molecular Weight604.79 g/mol
Exact Mass604.27
IUPAC Name2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-(2,2-dimethylpentan-3-yl)-3,5,6-trifluorobenzoate
SMILESCCC(c1c(F)c(F)c(C(=O)[O-])c(C2=C3C=CC(=[N+]4CCC4)C=C3[Si](C)(C)c3cc(N4CCC4)ccc32)c1F)C(C)(C)C
InChIInChI=1S/C35H39F3N2O2Si/c1-7-24(35(2,3)4)28-31(36)29(30(34(41)42)33(38)32(28)37)27-22-12-10-20(39-14-8-15-39)18-25(22)43(5,6)26-19-21(11-13-23(26)27)40-16-9-17-40/h10-13,18-19,24H,7-9,14-17H2,1-6H3
InChIKeyGYORUACJYOOKMF-UHFFFAOYSA-N
XLogP5.84
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.79
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

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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-dimethylpentan-3-yl)-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-dimethylpentan-3-yl)-3,5,6-trifluorobenzoate (CID 162450221) is 2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-(2,2-dimethylpentan-3-yl)-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-dimethylpentan-3-yl)-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-dimethylpentan-3-yl)-3,5,6-trifluorobenzoate is CCC(c1c(F)c(F)c(C(=O)[O-])c(C2=C3C=CC(=[N+]4CCC4)C=C3[Si](C)(C)c3cc(N4CCC4)ccc32)c1F)C(C)(C)C.
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-dimethylpentan-3-yl)-3,5,6-trifluorobenzoate?
The InChIKey is GYORUACJYOOKMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39F3N2O2Si/c1-7-24(35(2,3)4)28-31(36)29(30(34(41)42)33(38)32(28)37)27-22-12-10-20(39-14-8-15-39)18-25(22)43(5,6)26-19-21(11-13-23(26)27)40-16-9-17-40/h10-13,18-19,24H,7-9,14-17H2,1-6H3.
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-dimethylpentan-3-yl)-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-dimethylpentan-3-yl)-3,5,6-trifluorobenzoate has a molecular weight of 604.79 g/mol, XLogP of 5.84, 5 rotatable bonds, 0 hydrogen bond donors, and 3 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-dimethylpentan-3-yl)-3,5,6-trifluorobenzoate is sourced from PubChem (CID 162450221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).