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

C38H43F3N6O6SSi — CID 169009455

IUPAC2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-2-oxoethyl]sulfanyl-3,5,6-trifluorobenzoate
SMILESC[Si]1(C)C2=CC(=[N+]3CCC3)C=CC2=C(c2c(F)c(SCC(=O)NCCOCCOCCOCCN=[N+]=[N-])c(F)c(F)c2C(=O)[O-])c2ccc(N3CCC3)cc21
InChIInChI=1S/C38H43F3N6O6SSi/c1-55(2)28-21-24(46-11-3-12-46)5-7-26(28)31(27-8-6-25(22-29(27)55)47-13-4-14-47)32-33(38(49)50)34(39)36(41)37(35(32)40)54-23-30(48)43-9-15-51-17-19-53-20-18-52-16-10-44-45-42/h5-8,21-22H,3-4,9-20,23H2,1-2H3,(H-,43,48,49,50)
InChIKeyDRAJTZDDYLHTJY-UHFFFAOYSA-N
MW796.94 g/mol
LogP3.87
Rot. Bonds18

About 2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-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-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-2-oxoethyl]sulfanyl-3,5,6-trifluorobenzoate (PubChem CID 169009455) has the molecular formula C38H43F3N6O6SSi and a molecular weight of 796.94 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-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-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-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-2-oxoethyl]sulfanyl-3,5,6-trifluorobenzoate
PubChem CID169009455
Molecular FormulaC38H43F3N6O6SSi
Molecular Weight796.94 g/mol
Exact Mass796.27
IUPAC Name2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-2-oxoethyl]sulfanyl-3,5,6-trifluorobenzoate
SMILESC[Si]1(C)C2=CC(=[N+]3CCC3)C=CC2=C(c2c(F)c(SCC(=O)NCCOCCOCCOCCN=[N+]=[N-])c(F)c(F)c2C(=O)[O-])c2ccc(N3CCC3)cc21
InChIInChI=1S/C38H43F3N6O6SSi/c1-55(2)28-21-24(46-11-3-12-46)5-7-26(28)31(27-8-6-25(22-29(27)55)47-13-4-14-47)32-33(38(49)50)34(39)36(41)37(35(32)40)54-23-30(48)43-9-15-51-17-19-53-20-18-52-16-10-44-45-42/h5-8,21-22H,3-4,9-20,23H2,1-2H3,(H-,43,48,49,50)
InChIKeyDRAJTZDDYLHTJY-UHFFFAOYSA-N
XLogP3.87
TPSA151.93 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500796.94
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-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-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-2-oxoethyl]sulfanyl-3,5,6-trifluorobenzoate (CID 169009455) is 2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-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-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-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-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-2-oxoethyl]sulfanyl-3,5,6-trifluorobenzoate is C[Si]1(C)C2=CC(=[N+]3CCC3)C=CC2=C(c2c(F)c(SCC(=O)NCCOCCOCCOCCN=[N+]=[N-])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-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-2-oxoethyl]sulfanyl-3,5,6-trifluorobenzoate?
The InChIKey is DRAJTZDDYLHTJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43F3N6O6SSi/c1-55(2)28-21-24(46-11-3-12-46)5-7-26(28)31(27-8-6-25(22-29(27)55)47-13-4-14-47)32-33(38(49)50)34(39)36(41)37(35(32)40)54-23-30(48)43-9-15-51-17-19-53-20-18-52-16-10-44-45-42/h5-8,21-22H,3-4,9-20,23H2,1-2H3,(H-,43,48,49,50).
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-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-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-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-2-oxoethyl]sulfanyl-3,5,6-trifluorobenzoate has a molecular weight of 796.94 g/mol, XLogP of 3.87, 18 rotatable bonds, 1 hydrogen bond donors, and 9 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-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-2-oxoethyl]sulfanyl-3,5,6-trifluorobenzoate is sourced from PubChem (CID 169009455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).