(2E)-1-benzyl-2-[(2E,4E,6E)-7-(1-benzyl-3,3-dimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethylindole;tetrakis(1,1-bis(trifluoromethylsulfonyl)ethane);(2E)-3-butyl-2-[(2E,4E)-5-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole;(2E)-1-(cyclohexylmethyl)-2-[(2E,4E,6E)-7-[1-(cyclohexylmethyl)-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindole;(2Z)-3-ethyl-2-[(2E,4E,6E)-7-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-1,3-benzoxazole

C164H178F24N8O18S8 — CID 161283321

About (2E)-1-benzyl-2-[(2E,4E,6E)-7-(1-benzyl-3,3-dimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethylindole;tetrakis(1,1-bis(trifluoromethylsulfonyl)ethane);(2E)-3-butyl-2-[(2E,4E)-5-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole;(2E)-1-(cyclohexylmethyl)-2-[(2E,4E,6E)-7-[1-(cyclohexylmethyl)-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindole;(2Z)-3-ethyl-2-[(2E,4E,6E)-7-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-1,3-benzoxazole

(2E)-1-benzyl-2-[(2E,4E,6E)-7-(1-benzyl-3,3-dimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethylindole;tetrakis(1,1-bis(trifluoromethylsulfonyl)ethane);(2E)-3-butyl-2-[(2E,4E)-5-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole;(2E)-1-(cyclohexylmethyl)-2-[(2E,4E,6E)-7-[1-(cyclohexylmethyl)-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindole;(2Z)-3-ethyl-2-[(2E,4E,6E)-7-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-1,3-benzoxazole (PubChem CID 161283321) has the molecular formula C164H178F24N8O18S8 and a molecular weight of 3261.75 g/mol. Its IUPAC name is (2E)-1-benzyl-2-[(2E,4E,6E)-7-(1-benzyl-3,3-dimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethylindole;tetrakis(1,1-bis(trifluoromethylsulfonyl)ethane);(2E)-3-butyl-2-[(2E,4E)-5-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole;(2E)-1-(cyclohexylmethyl)-2-[(2E,4E,6E)-7-[1-(cyclohexylmethyl)-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindole;(2Z)-3-ethyl-2-[(2E,4E,6E)-7-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-1,3-benzoxazole.

Molecular Properties

• Compound Name: (2E)-1-benzyl-2-[(2E,4E,6E)-7-(1-benzyl-3,3-dimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethylindole;tetrakis(1,1-bis(trifluoromethylsulfonyl)ethane);(2E)-3-butyl-2-[(2E,4E)-5-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole;(2E)-1-(cyclohexylmethyl)-2-[(2E,4E,6E)-7-[1-(cyclohexylmethyl)-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindole;(2Z)-3-ethyl-2-[(2E,4E,6E)-7-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-1,3-benzoxazole
• PubChem CID: 161283321
• Molecular Formula: C164H178F24N8O18S8
• Molecular Weight: 3261.75 g/mol
• Exact Mass: 3259.06
• IUPAC Name: (2E)-1-benzyl-2-[(2E,4E,6E)-7-(1-benzyl-3,3-dimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethylindole;tetrakis(1,1-bis(trifluoromethylsulfonyl)ethane);(2E)-3-butyl-2-[(2E,4E)-5-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole;(2E)-1-(cyclohexylmethyl)-2-[(2E,4E,6E)-7-[1-(cyclohexylmethyl)-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindole;(2Z)-3-ethyl-2-[(2E,4E,6E)-7-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-1,3-benzoxazole
• SMILES: CC1(C)C(/C=C/C=C/C=C/C=C2/N(CC3CCCCC3)c3ccccc3C2(C)C)=[N+](CC2CCCCC2)c2ccccc21.CC1(C)C(/C=C/C=C/C=C/C=C2/N(Cc3ccccc3)c3ccccc3C2(C)C)=[N+](Cc2ccccc2)c2ccccc21.CCCCN1/C(=C/C=C/C=C/C2=[N+](CCCC)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21.CCN1/C(=C/C=C/C=C/C=C/c2oc3ccccc3[n+]2CC)Oc2ccccc21.C[C-](S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F.C[C-](S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F.C[C-](S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F.C[C-](S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
• InChI: InChI=1S/C41H47N2.C41H53N2.C41H41N2.C25H25N2O2.4C4H3F6O4S2/c1-7-9-28-42-34-26-24-30-18-14-16-20-32(30)38(34)40(3,4)36(42)22-12-11-13-23-37-41(5,6)39-33-21-17-15-19-31(33)25-27-35(39)43(37)29-10-8-2;2*1-40(2)34-24-16-18-26-36(34)42(30-32-20-10-8-11-21-32)38(40)28-14-6-5-7-15-29-39-41(3,4)35-25-17-19-27-37(35)43(39)31-33-22-12-9-13-23-33;1-3-26-20-14-10-12-16-22(20)28-24(26)18-8-6-5-7-9-19-25-27(4-2)21-15-11-13-17-23(21)29-25;4*1-2(15(11,12)3(5,6)7)16(13,14)4(8,9)10/h11-27H,7-10,28-29H2,1-6H3;5-7,14-19,24-29,32-33H,8-13,20-23,30-31H2,1-4H3;5-29H,30-31H2,1-4H3;5-19H,3-4H2,1-2H3;4*1H3/q4*+1;4*-1
• InChIKey: VFJOUVCIMKQWBN-UHFFFAOYSA-N
• XLogP: 42.24
• TPSA: 321.36 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 39
• Heavy Atoms: 222
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3261.75
LogP ≤ 5	42.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

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 (2E)-1-benzyl-2-[(2E,4E,6E)-7-(1-benzyl-3,3-dimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethylindole;tetrakis(1,1-bis(trifluoromethylsulfonyl)ethane);(2E)-3-butyl-2-[(2E,4E)-5-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole;(2E)-1-(cyclohexylmethyl)-2-[(2E,4E,6E)-7-[1-(cyclohexylmethyl)-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindole;(2Z)-3-ethyl-2-[(2E,4E,6E)-7-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-1,3-benzoxazole?

The IUPAC name of (2E)-1-benzyl-2-[(2E,4E,6E)-7-(1-benzyl-3,3-dimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethylindole;tetrakis(1,1-bis(trifluoromethylsulfonyl)ethane);(2E)-3-butyl-2-[(2E,4E)-5-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole;(2E)-1-(cyclohexylmethyl)-2-[(2E,4E,6E)-7-[1-(cyclohexylmethyl)-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindole;(2Z)-3-ethyl-2-[(2E,4E,6E)-7-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-1,3-benzoxazole (CID 161283321) is (2E)-1-benzyl-2-[(2E,4E,6E)-7-(1-benzyl-3,3-dimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethylindole;tetrakis(1,1-bis(trifluoromethylsulfonyl)ethane);(2E)-3-butyl-2-[(2E,4E)-5-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole;(2E)-1-(cyclohexylmethyl)-2-[(2E,4E,6E)-7-[1-(cyclohexylmethyl)-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindole;(2Z)-3-ethyl-2-[(2E,4E,6E)-7-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-1,3-benzoxazole.

What is the SMILES notation for (2E)-1-benzyl-2-[(2E,4E,6E)-7-(1-benzyl-3,3-dimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethylindole;tetrakis(1,1-bis(trifluoromethylsulfonyl)ethane);(2E)-3-butyl-2-[(2E,4E)-5-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole;(2E)-1-(cyclohexylmethyl)-2-[(2E,4E,6E)-7-[1-(cyclohexylmethyl)-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindole;(2Z)-3-ethyl-2-[(2E,4E,6E)-7-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-1,3-benzoxazole?

The canonical SMILES for (2E)-1-benzyl-2-[(2E,4E,6E)-7-(1-benzyl-3,3-dimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethylindole;tetrakis(1,1-bis(trifluoromethylsulfonyl)ethane);(2E)-3-butyl-2-[(2E,4E)-5-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole;(2E)-1-(cyclohexylmethyl)-2-[(2E,4E,6E)-7-[1-(cyclohexylmethyl)-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindole;(2Z)-3-ethyl-2-[(2E,4E,6E)-7-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-1,3-benzoxazole is CC1(C)C(/C=C/C=C/C=C/C=C2/N(CC3CCCCC3)c3ccccc3C2(C)C)=[N+](CC2CCCCC2)c2ccccc21.CC1(C)C(/C=C/C=C/C=C/C=C2/N(Cc3ccccc3)c3ccccc3C2(C)C)=[N+](Cc2ccccc2)c2ccccc21.CCCCN1/C(=C/C=C/C=C/C2=[N+](CCCC)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21.CCN1/C(=C/C=C/C=C/C=C/c2oc3ccccc3[n+]2CC)Oc2ccccc21.C[C-](S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F.C[C-](S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F.C[C-](S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F.C[C-](S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F.

What is the InChIKey of (2E)-1-benzyl-2-[(2E,4E,6E)-7-(1-benzyl-3,3-dimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethylindole;tetrakis(1,1-bis(trifluoromethylsulfonyl)ethane);(2E)-3-butyl-2-[(2E,4E)-5-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole;(2E)-1-(cyclohexylmethyl)-2-[(2E,4E,6E)-7-[1-(cyclohexylmethyl)-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindole;(2Z)-3-ethyl-2-[(2E,4E,6E)-7-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-1,3-benzoxazole?

The InChIKey is VFJOUVCIMKQWBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H47N2.C41H53N2.C41H41N2.C25H25N2O2.4C4H3F6O4S2/c1-7-9-28-42-34-26-24-30-18-14-16-20-32(30)38(34)40(3,4)36(42)22-12-11-13-23-37-41(5,6)39-33-21-17-15-19-31(33)25-27-35(39)43(37)29-10-8-2;2*1-40(2)34-24-16-18-26-36(34)42(30-32-20-10-8-11-21-32)38(40)28-14-6-5-7-15-29-39-41(3,4)35-25-17-19-27-37(35)43(39)31-33-22-12-9-13-23-33;1-3-26-20-14-10-12-16-22(20)28-24(26)18-8-6-5-7-9-19-25-27(4-2)21-15-11-13-17-23(21)29-25;4*1-2(15(11,12)3(5,6)7)16(13,14)4(8,9)10/h11-27H,7-10,28-29H2,1-6H3;5-7,14-19,24-29,32-33H,8-13,20-23,30-31H2,1-4H3;5-29H,30-31H2,1-4H3;5-19H,3-4H2,1-2H3;4*1H3/q4*+1;4*-1.

What are the key properties of (2E)-1-benzyl-2-[(2E,4E,6E)-7-(1-benzyl-3,3-dimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethylindole;tetrakis(1,1-bis(trifluoromethylsulfonyl)ethane);(2E)-3-butyl-2-[(2E,4E)-5-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole;(2E)-1-(cyclohexylmethyl)-2-[(2E,4E,6E)-7-[1-(cyclohexylmethyl)-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindole;(2Z)-3-ethyl-2-[(2E,4E,6E)-7-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-1,3-benzoxazole?

(2E)-1-benzyl-2-[(2E,4E,6E)-7-(1-benzyl-3,3-dimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethylindole;tetrakis(1,1-bis(trifluoromethylsulfonyl)ethane);(2E)-3-butyl-2-[(2E,4E)-5-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole;(2E)-1-(cyclohexylmethyl)-2-[(2E,4E,6E)-7-[1-(cyclohexylmethyl)-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindole;(2Z)-3-ethyl-2-[(2E,4E,6E)-7-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-1,3-benzoxazole has a molecular weight of 3261.75 g/mol, XLogP of 42.24, 39 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-1-benzyl-2-[(2E,4E,6E)-7-(1-benzyl-3,3-dimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethylindole;tetrakis(1,1-bis(trifluoromethylsulfonyl)ethane);(2E)-3-butyl-2-[(2E,4E)-5-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole;(2E)-1-(cyclohexylmethyl)-2-[(2E,4E,6E)-7-[1-(cyclohexylmethyl)-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindole;(2Z)-3-ethyl-2-[(2E,4E,6E)-7-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-1,3-benzoxazole is sourced from PubChem (CID 161283321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).