1,1-bis(trifluoromethylsulfonyl)ethane;2-[2-[2-chloro-3-[2-[3-(2-methoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3-propylbenzo[g][1,3]benzothiazol-3-ium;2-[2-[2-chloro-3-[2-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3-propyl-1,3-benzothiazol-3-ium;(2E)-2-[(2E,4E,6E)-7-[3,3-dimethyl-1-(2-naphthalen-1-yloxyethyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(2-naphthalen-1-yloxyethyl)indole;2-[7-(3,3-dimethyl-1-propylindol-1-ium-2-yl)-4-phenylhepta-2,4,6-trienylidene]-1-(2-methoxyethyl)-3,3-dimethylindole;tris(methyl(trifluoromethylsulfonyl)azanide)

C168H174Cl2F15N11O15S9 — CID 158481911

About 1,1-bis(trifluoromethylsulfonyl)ethane;2-[2-[2-chloro-3-[2-[3-(2-methoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3-propylbenzo[g][1,3]benzothiazol-3-ium;2-[2-[2-chloro-3-[2-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3-propyl-1,3-benzothiazol-3-ium;(2E)-2-[(2E,4E,6E)-7-[3,3-dimethyl-1-(2-naphthalen-1-yloxyethyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(2-naphthalen-1-yloxyethyl)indole;2-[7-(3,3-dimethyl-1-propylindol-1-ium-2-yl)-4-phenylhepta-2,4,6-trienylidene]-1-(2-methoxyethyl)-3,3-dimethylindole;tris(methyl(trifluoromethylsulfonyl)azanide)

1,1-bis(trifluoromethylsulfonyl)ethane;2-[2-[2-chloro-3-[2-[3-(2-methoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3-propylbenzo[g][1,3]benzothiazol-3-ium;2-[2-[2-chloro-3-[2-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3-propyl-1,3-benzothiazol-3-ium;(2E)-2-[(2E,4E,6E)-7-[3,3-dimethyl-1-(2-naphthalen-1-yloxyethyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(2-naphthalen-1-yloxyethyl)indole;2-[7-(3,3-dimethyl-1-propylindol-1-ium-2-yl)-4-phenylhepta-2,4,6-trienylidene]-1-(2-methoxyethyl)-3,3-dimethylindole;tris(methyl(trifluoromethylsulfonyl)azanide) (PubChem CID 158481911) has the molecular formula C168H174Cl2F15N11O15S9 and a molecular weight of 3231.78 g/mol. Its IUPAC name is 1,1-bis(trifluoromethylsulfonyl)ethane;2-[2-[2-chloro-3-[2-[3-(2-methoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3-propylbenzo[g][1,3]benzothiazol-3-ium;2-[2-[2-chloro-3-[2-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3-propyl-1,3-benzothiazol-3-ium;(2E)-2-[(2E,4E,6E)-7-[3,3-dimethyl-1-(2-naphthalen-1-yloxyethyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(2-naphthalen-1-yloxyethyl)indole;2-[7-(3,3-dimethyl-1-propylindol-1-ium-2-yl)-4-phenylhepta-2,4,6-trienylidene]-1-(2-methoxyethyl)-3,3-dimethylindole;tris(methyl(trifluoromethylsulfonyl)azanide).

Molecular Properties

• Compound Name: 1,1-bis(trifluoromethylsulfonyl)ethane;2-[2-[2-chloro-3-[2-[3-(2-methoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3-propylbenzo[g][1,3]benzothiazol-3-ium;2-[2-[2-chloro-3-[2-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3-propyl-1,3-benzothiazol-3-ium;(2E)-2-[(2E,4E,6E)-7-[3,3-dimethyl-1-(2-naphthalen-1-yloxyethyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(2-naphthalen-1-yloxyethyl)indole;2-[7-(3,3-dimethyl-1-propylindol-1-ium-2-yl)-4-phenylhepta-2,4,6-trienylidene]-1-(2-methoxyethyl)-3,3-dimethylindole;tris(methyl(trifluoromethylsulfonyl)azanide)
• PubChem CID: 158481911
• Molecular Formula: C168H174Cl2F15N11O15S9
• Molecular Weight: 3231.78 g/mol
• Exact Mass: 3227.98
• IUPAC Name: 1,1-bis(trifluoromethylsulfonyl)ethane;2-[2-[2-chloro-3-[2-[3-(2-methoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3-propylbenzo[g][1,3]benzothiazol-3-ium;2-[2-[2-chloro-3-[2-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3-propyl-1,3-benzothiazol-3-ium;(2E)-2-[(2E,4E,6E)-7-[3,3-dimethyl-1-(2-naphthalen-1-yloxyethyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(2-naphthalen-1-yloxyethyl)indole;2-[7-(3,3-dimethyl-1-propylindol-1-ium-2-yl)-4-phenylhepta-2,4,6-trienylidene]-1-(2-methoxyethyl)-3,3-dimethylindole;tris(methyl(trifluoromethylsulfonyl)azanide)
• SMILES: CC1(C)C(/C=C/C=C/C=C/C=C2/N(CCOc3cccc4ccccc34)c3ccccc3C2(C)C)=[N+](CCOc2cccc3ccccc23)c2ccccc21.CCC[N+]1=C(C=CC=C(C=CC=C2N(CCOC)c3ccccc3C2(C)C)c2ccccc2)C(C)(C)c2ccccc21.CCC[n+]1c(C=CC2=C(Cl)C(=CC=C3Sc4c(ccc5ccccc45)N3CCOC)CCC2)sc2c3ccccc3ccc21.CCC[n+]1c(C=CC2=C(Cl)C(=CC=C3Sc4ccccc4N3CCOC)CCC2)sc2ccccc21.C[C-](S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F.C[N-]S(=O)(=O)C(F)(F)F.C[N-]S(=O)(=O)C(F)(F)F.C[N-]S(=O)(=O)C(F)(F)F
• InChI: InChI=1S/C51H49N2O2.C39H45N2O.C38H36ClN2OS2.C30H32ClN2OS2.C4H3F6O4S2.3C2H3F3NO2S/c1-50(2)42-26-14-16-28-44(42)52(34-36-54-46-30-18-22-38-20-10-12-24-40(38)46)48(50)32-8-6-5-7-9-33-49-51(3,4)43-27-15-17-29-45(43)53(49)35-37-55-47-31-19-23-39-21-11-13-25-41(39)47;1-7-27-40-34-23-13-11-21-32(34)38(2,3)36(40)25-15-19-31(30-17-9-8-10-18-30)20-16-26-37-39(4,5)33-22-12-14-24-35(33)41(37)28-29-42-6;1-3-23-40-32-19-15-26-9-4-6-13-30(26)37(32)43-34(40)21-17-28-11-8-12-29(36(28)39)18-22-35-41(24-25-42-2)33-20-16-27-10-5-7-14-31(27)38(33)44-35;1-3-19-32-24-11-4-6-13-26(24)35-28(32)17-15-22-9-8-10-23(30(22)31)16-18-29-33(20-21-34-2)25-12-5-7-14-27(25)36-29;1-2(15(11,12)3(5,6)7)16(13,14)4(8,9)10;3*1-6-9(7,8)2(3,4)5/h5-33H,34-37H2,1-4H3;8-26H,7,27-29H2,1-6H3;4-7,9-10,13-22H,3,8,11-12,23-25H2,1-2H3;4-7,11-18H,3,8-10,19-21H2,1-2H3;1H3;3*1H3/q4*+1;4*-1
• InChIKey: HHPRVDLKYLPWJG-UHFFFAOYSA-N
• XLogP: 43.69
• TPSA: 285.89 Ų
• H-Bond Acceptors: 23
• Rotatable Bonds: 43
• Heavy Atoms: 220
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3231.78
LogP ≤ 5	43.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,1-bis(trifluoromethylsulfonyl)ethane;2-[2-[2-chloro-3-[2-[3-(2-methoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3-propylbenzo[g][1,3]benzothiazol-3-ium;2-[2-[2-chloro-3-[2-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3-propyl-1,3-benzothiazol-3-ium;(2E)-2-[(2E,4E,6E)-7-[3,3-dimethyl-1-(2-naphthalen-1-yloxyethyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(2-naphthalen-1-yloxyethyl)indole;2-[7-(3,3-dimethyl-1-propylindol-1-ium-2-yl)-4-phenylhepta-2,4,6-trienylidene]-1-(2-methoxyethyl)-3,3-dimethylindole;tris(methyl(trifluoromethylsulfonyl)azanide)?

The IUPAC name of 1,1-bis(trifluoromethylsulfonyl)ethane;2-[2-[2-chloro-3-[2-[3-(2-methoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3-propylbenzo[g][1,3]benzothiazol-3-ium;2-[2-[2-chloro-3-[2-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3-propyl-1,3-benzothiazol-3-ium;(2E)-2-[(2E,4E,6E)-7-[3,3-dimethyl-1-(2-naphthalen-1-yloxyethyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(2-naphthalen-1-yloxyethyl)indole;2-[7-(3,3-dimethyl-1-propylindol-1-ium-2-yl)-4-phenylhepta-2,4,6-trienylidene]-1-(2-methoxyethyl)-3,3-dimethylindole;tris(methyl(trifluoromethylsulfonyl)azanide) (CID 158481911) is 1,1-bis(trifluoromethylsulfonyl)ethane;2-[2-[2-chloro-3-[2-[3-(2-methoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3-propylbenzo[g][1,3]benzothiazol-3-ium;2-[2-[2-chloro-3-[2-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3-propyl-1,3-benzothiazol-3-ium;(2E)-2-[(2E,4E,6E)-7-[3,3-dimethyl-1-(2-naphthalen-1-yloxyethyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(2-naphthalen-1-yloxyethyl)indole;2-[7-(3,3-dimethyl-1-propylindol-1-ium-2-yl)-4-phenylhepta-2,4,6-trienylidene]-1-(2-methoxyethyl)-3,3-dimethylindole;tris(methyl(trifluoromethylsulfonyl)azanide).

What is the SMILES notation for 1,1-bis(trifluoromethylsulfonyl)ethane;2-[2-[2-chloro-3-[2-[3-(2-methoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3-propylbenzo[g][1,3]benzothiazol-3-ium;2-[2-[2-chloro-3-[2-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3-propyl-1,3-benzothiazol-3-ium;(2E)-2-[(2E,4E,6E)-7-[3,3-dimethyl-1-(2-naphthalen-1-yloxyethyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(2-naphthalen-1-yloxyethyl)indole;2-[7-(3,3-dimethyl-1-propylindol-1-ium-2-yl)-4-phenylhepta-2,4,6-trienylidene]-1-(2-methoxyethyl)-3,3-dimethylindole;tris(methyl(trifluoromethylsulfonyl)azanide)?

The canonical SMILES for 1,1-bis(trifluoromethylsulfonyl)ethane;2-[2-[2-chloro-3-[2-[3-(2-methoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3-propylbenzo[g][1,3]benzothiazol-3-ium;2-[2-[2-chloro-3-[2-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3-propyl-1,3-benzothiazol-3-ium;(2E)-2-[(2E,4E,6E)-7-[3,3-dimethyl-1-(2-naphthalen-1-yloxyethyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(2-naphthalen-1-yloxyethyl)indole;2-[7-(3,3-dimethyl-1-propylindol-1-ium-2-yl)-4-phenylhepta-2,4,6-trienylidene]-1-(2-methoxyethyl)-3,3-dimethylindole;tris(methyl(trifluoromethylsulfonyl)azanide) is CC1(C)C(/C=C/C=C/C=C/C=C2/N(CCOc3cccc4ccccc34)c3ccccc3C2(C)C)=[N+](CCOc2cccc3ccccc23)c2ccccc21.CCC[N+]1=C(C=CC=C(C=CC=C2N(CCOC)c3ccccc3C2(C)C)c2ccccc2)C(C)(C)c2ccccc21.CCC[n+]1c(C=CC2=C(Cl)C(=CC=C3Sc4c(ccc5ccccc45)N3CCOC)CCC2)sc2c3ccccc3ccc21.CCC[n+]1c(C=CC2=C(Cl)C(=CC=C3Sc4ccccc4N3CCOC)CCC2)sc2ccccc21.C[C-](S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F.C[N-]S(=O)(=O)C(F)(F)F.C[N-]S(=O)(=O)C(F)(F)F.C[N-]S(=O)(=O)C(F)(F)F.

What is the InChIKey of 1,1-bis(trifluoromethylsulfonyl)ethane;2-[2-[2-chloro-3-[2-[3-(2-methoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3-propylbenzo[g][1,3]benzothiazol-3-ium;2-[2-[2-chloro-3-[2-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3-propyl-1,3-benzothiazol-3-ium;(2E)-2-[(2E,4E,6E)-7-[3,3-dimethyl-1-(2-naphthalen-1-yloxyethyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(2-naphthalen-1-yloxyethyl)indole;2-[7-(3,3-dimethyl-1-propylindol-1-ium-2-yl)-4-phenylhepta-2,4,6-trienylidene]-1-(2-methoxyethyl)-3,3-dimethylindole;tris(methyl(trifluoromethylsulfonyl)azanide)?

The InChIKey is HHPRVDLKYLPWJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H49N2O2.C39H45N2O.C38H36ClN2OS2.C30H32ClN2OS2.C4H3F6O4S2.3C2H3F3NO2S/c1-50(2)42-26-14-16-28-44(42)52(34-36-54-46-30-18-22-38-20-10-12-24-40(38)46)48(50)32-8-6-5-7-9-33-49-51(3,4)43-27-15-17-29-45(43)53(49)35-37-55-47-31-19-23-39-21-11-13-25-41(39)47;1-7-27-40-34-23-13-11-21-32(34)38(2,3)36(40)25-15-19-31(30-17-9-8-10-18-30)20-16-26-37-39(4,5)33-22-12-14-24-35(33)41(37)28-29-42-6;1-3-23-40-32-19-15-26-9-4-6-13-30(26)37(32)43-34(40)21-17-28-11-8-12-29(36(28)39)18-22-35-41(24-25-42-2)33-20-16-27-10-5-7-14-31(27)38(33)44-35;1-3-19-32-24-11-4-6-13-26(24)35-28(32)17-15-22-9-8-10-23(30(22)31)16-18-29-33(20-21-34-2)25-12-5-7-14-27(25)36-29;1-2(15(11,12)3(5,6)7)16(13,14)4(8,9)10;3*1-6-9(7,8)2(3,4)5/h5-33H,34-37H2,1-4H3;8-26H,7,27-29H2,1-6H3;4-7,9-10,13-22H,3,8,11-12,23-25H2,1-2H3;4-7,11-18H,3,8-10,19-21H2,1-2H3;1H3;3*1H3/q4*+1;4*-1.

What are the key properties of 1,1-bis(trifluoromethylsulfonyl)ethane;2-[2-[2-chloro-3-[2-[3-(2-methoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3-propylbenzo[g][1,3]benzothiazol-3-ium;2-[2-[2-chloro-3-[2-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3-propyl-1,3-benzothiazol-3-ium;(2E)-2-[(2E,4E,6E)-7-[3,3-dimethyl-1-(2-naphthalen-1-yloxyethyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(2-naphthalen-1-yloxyethyl)indole;2-[7-(3,3-dimethyl-1-propylindol-1-ium-2-yl)-4-phenylhepta-2,4,6-trienylidene]-1-(2-methoxyethyl)-3,3-dimethylindole;tris(methyl(trifluoromethylsulfonyl)azanide)?

1,1-bis(trifluoromethylsulfonyl)ethane;2-[2-[2-chloro-3-[2-[3-(2-methoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3-propylbenzo[g][1,3]benzothiazol-3-ium;2-[2-[2-chloro-3-[2-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3-propyl-1,3-benzothiazol-3-ium;(2E)-2-[(2E,4E,6E)-7-[3,3-dimethyl-1-(2-naphthalen-1-yloxyethyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(2-naphthalen-1-yloxyethyl)indole;2-[7-(3,3-dimethyl-1-propylindol-1-ium-2-yl)-4-phenylhepta-2,4,6-trienylidene]-1-(2-methoxyethyl)-3,3-dimethylindole;tris(methyl(trifluoromethylsulfonyl)azanide) has a molecular weight of 3231.78 g/mol, XLogP of 43.69, 43 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1-bis(trifluoromethylsulfonyl)ethane;2-[2-[2-chloro-3-[2-[3-(2-methoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3-propylbenzo[g][1,3]benzothiazol-3-ium;2-[2-[2-chloro-3-[2-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3-propyl-1,3-benzothiazol-3-ium;(2E)-2-[(2E,4E,6E)-7-[3,3-dimethyl-1-(2-naphthalen-1-yloxyethyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(2-naphthalen-1-yloxyethyl)indole;2-[7-(3,3-dimethyl-1-propylindol-1-ium-2-yl)-4-phenylhepta-2,4,6-trienylidene]-1-(2-methoxyethyl)-3,3-dimethylindole;tris(methyl(trifluoromethylsulfonyl)azanide) is sourced from PubChem (CID 158481911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).