8-(4-benzylpiperazin-1-yl)-5-(2,6-dimethylphenyl)-1,10,10-trimethyl-2,3-dihydro-[1]benzosilino[3,2-f]indol-1-ium;5-(2,6-dimethylphenyl)-8-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-1,10,10-trimethyl-2,3-dihydro-[1]benzosilino[3,2-f]indol-1-ium;2-[[4-[5-(2,6-dimethylphenyl)-1,10,10-trimethyl-2,3-dihydro-[1]benzosilino[3,2-f]indol-1-ium-8-yl]piperazin-1-yl]methyl]benzenesulfonic acid;4-[8-[4-[(2,4-disulfophenyl)methyl]piperazin-1-yl]-1,10,10-trimethyl-2,3-dihydro-[1]benzosilino[3,2-f]indol-1-ium-5-yl]-3,5-dimethylbenzoic acid

C₁₄₉H₁₆₇FN₁₂O₁₁S₃Si₄+4 — CID 162231621

About 8-(4-benzylpiperazin-1-yl)-5-(2,6-dimethylphenyl)-1,10,10-trimethyl-2,3-dihydro-[1]benzosilino[3,2-f]indol-1-ium;5-(2,6-dimethylphenyl)-8-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-1,10,10-trimethyl-2,3-dihydro-[1]benzosilino[3,2-f]indol-1-ium;2-[[4-[5-(2,6-dimethylphenyl)-1,10,10-trimethyl-2,3-dihydro-[1]benzosilino[3,2-f]indol-1-ium-8-yl]piperazin-1-yl]methyl]benzenesulfonic acid;4-[8-[4-[(2,4-disulfophenyl)methyl]piperazin-1-yl]-1,10,10-trimethyl-2,3-dihydro-[1]benzosilino[3,2-f]indol-1-ium-5-yl]-3,5-dimethylbenzoic acid

8-(4-benzylpiperazin-1-yl)-5-(2,6-dimethylphenyl)-1,10,10-trimethyl-2,3-dihydro-[1]benzosilino[3,2-f]indol-1-ium;5-(2,6-dimethylphenyl)-8-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-1,10,10-trimethyl-2,3-dihydro-[1]benzosilino[3,2-f]indol-1-ium;2-[[4-[5-(2,6-dimethylphenyl)-1,10,10-trimethyl-2,3-dihydro-[1]benzosilino[3,2-f]indol-1-ium-8-yl]piperazin-1-yl]methyl]benzenesulfonic acid;4-[8-[4-[(2,4-disulfophenyl)methyl]piperazin-1-yl]-1,10,10-trimethyl-2,3-dihydro-[1]benzosilino[3,2-f]indol-1-ium-5-yl]-3,5-dimethylbenzoic acid (PubChem CID 162231621) has the molecular formula C₁₄₉H₁₆₇FN₁₂O₁₁S₃Si₄+4 and a molecular weight of 2529.59 g/mol. Its IUPAC name is 8-(4-benzylpiperazin-1-yl)-5-(2,6-dimethylphenyl)-1,10,10-trimethyl-2,3-dihydro-[1]benzosilino[3,2-f]indol-1-ium;5-(2,6-dimethylphenyl)-8-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-1,10,10-trimethyl-2,3-dihydro-[1]benzosilino[3,2-f]indol-1-ium;2-[[4-[5-(2,6-dimethylphenyl)-1,10,10-trimethyl-2,3-dihydro-[1]benzosilino[3,2-f]indol-1-ium-8-yl]piperazin-1-yl]methyl]benzenesulfonic acid;4-[8-[4-[(2,4-disulfophenyl)methyl]piperazin-1-yl]-1,10,10-trimethyl-2,3-dihydro-[1]benzosilino[3,2-f]indol-1-ium-5-yl]-3,5-dimethylbenzoic acid.

Molecular Properties

• Compound Name: 8-(4-benzylpiperazin-1-yl)-5-(2,6-dimethylphenyl)-1,10,10-trimethyl-2,3-dihydro-[1]benzosilino[3,2-f]indol-1-ium;5-(2,6-dimethylphenyl)-8-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-1,10,10-trimethyl-2,3-dihydro-[1]benzosilino[3,2-f]indol-1-ium;2-[[4-[5-(2,6-dimethylphenyl)-1,10,10-trimethyl-2,3-dihydro-[1]benzosilino[3,2-f]indol-1-ium-8-yl]piperazin-1-yl]methyl]benzenesulfonic acid;4-[8-[4-[(2,4-disulfophenyl)methyl]piperazin-1-yl]-1,10,10-trimethyl-2,3-dihydro-[1]benzosilino[3,2-f]indol-1-ium-5-yl]-3,5-dimethylbenzoic acid
• PubChem CID: 162231621
• Molecular Formula: C₁₄₉H₁₆₇FN₁₂O₁₁S₃Si₄+4
• Molecular Weight: 2529.59 g/mol
• Exact Mass: 2527.11
• IUPAC Name: 8-(4-benzylpiperazin-1-yl)-5-(2,6-dimethylphenyl)-1,10,10-trimethyl-2,3-dihydro-[1]benzosilino[3,2-f]indol-1-ium;5-(2,6-dimethylphenyl)-8-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-1,10,10-trimethyl-2,3-dihydro-[1]benzosilino[3,2-f]indol-1-ium;2-[[4-[5-(2,6-dimethylphenyl)-1,10,10-trimethyl-2,3-dihydro-[1]benzosilino[3,2-f]indol-1-ium-8-yl]piperazin-1-yl]methyl]benzenesulfonic acid;4-[8-[4-[(2,4-disulfophenyl)methyl]piperazin-1-yl]-1,10,10-trimethyl-2,3-dihydro-[1]benzosilino[3,2-f]indol-1-ium-5-yl]-3,5-dimethylbenzoic acid
• SMILES: Cc1cc(C(=O)O)cc(C)c1C1=c2cc3c(cc2[Si](C)(C)c2cc(N4CCN(Cc5ccc(S(=O)(=O)O)cc5S(=O)(=O)O)CC4)ccc21)=[N+](C)CC3.Cc1cccc(C)c1C1=c2cc3c(cc2[Si](C)(C)c2cc(N4CCN(Cc5cccc(F)c5)CC4)ccc21)=[N+](C)CC3.Cc1cccc(C)c1C1=c2cc3c(cc2[Si](C)(C)c2cc(N4CCN(Cc5ccccc5)CC4)ccc21)=[N+](C)CC3.Cc1cccc(C)c1C1=c2cc3c(cc2[Si](C)(C)c2cc(N4CCN(Cc5ccccc5S(=O)(=O)O)CC4)ccc21)=[N+](C)CC3
• InChI: InChI=1S/C38H41N3O8S2Si.C37H41FN3Si.C37H41N3O3SSi.C37H42N3Si/c1-23-16-27(38(42)43)17-24(2)36(23)37-30-9-7-28(19-34(30)52(4,5)35-21-32-25(18-31(35)37)10-11-39(32)3)41-14-12-40(13-15-41)22-26-6-8-29(50(44,45)46)20-33(26)51(47,48)49;1-25-8-6-9-26(2)36(25)37-31-13-12-30(41-18-16-40(17-19-41)24-27-10-7-11-29(38)20-27)22-34(31)42(4,5)35-23-33-28(21-32(35)37)14-15-39(33)3;1-25-9-8-10-26(2)36(25)37-30-14-13-29(22-34(30)45(4,5)35-23-32-27(21-31(35)37)15-16-38(32)3)40-19-17-39(18-20-40)24-28-11-6-7-12-33(28)44(41,42)43;1-26-10-9-11-27(2)36(26)37-31-15-14-30(40-20-18-39(19-21-40)25-28-12-7-6-8-13-28)23-34(31)41(4,5)35-24-33-29(22-32(35)37)16-17-38(33)3/h6-9,16-21H,10-15,22H2,1-5H3,(H2-,42,43,44,45,46,47,48,49);6-13,20-23H,14-19,24H2,1-5H3;6-14,21-23H,15-20,24H2,1-5H3;6-15,22-24H,16-21,25H2,1-5H3/q;+1;;+1/p+2
• InChIKey: ZVMUTZOOWQWKFN-UHFFFAOYSA-P
• XLogP: 12.32
• TPSA: 238.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 180
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2529.59
LogP ≤ 5	12.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-(4-benzylpiperazin-1-yl)-5-(2,6-dimethylphenyl)-1,10,10-trimethyl-2,3-dihydro-[1]benzosilino[3,2-f]indol-1-ium;5-(2,6-dimethylphenyl)-8-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-1,10,10-trimethyl-2,3-dihydro-[1]benzosilino[3,2-f]indol-1-ium;2-[[4-[5-(2,6-dimethylphenyl)-1,10,10-trimethyl-2,3-dihydro-[1]benzosilino[3,2-f]indol-1-ium-8-yl]piperazin-1-yl]methyl]benzenesulfonic acid;4-[8-[4-[(2,4-disulfophenyl)methyl]piperazin-1-yl]-1,10,10-trimethyl-2,3-dihydro-[1]benzosilino[3,2-f]indol-1-ium-5-yl]-3,5-dimethylbenzoic acid?

The IUPAC name of 8-(4-benzylpiperazin-1-yl)-5-(2,6-dimethylphenyl)-1,10,10-trimethyl-2,3-dihydro-[1]benzosilino[3,2-f]indol-1-ium;5-(2,6-dimethylphenyl)-8-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-1,10,10-trimethyl-2,3-dihydro-[1]benzosilino[3,2-f]indol-1-ium;2-[[4-[5-(2,6-dimethylphenyl)-1,10,10-trimethyl-2,3-dihydro-[1]benzosilino[3,2-f]indol-1-ium-8-yl]piperazin-1-yl]methyl]benzenesulfonic acid;4-[8-[4-[(2,4-disulfophenyl)methyl]piperazin-1-yl]-1,10,10-trimethyl-2,3-dihydro-[1]benzosilino[3,2-f]indol-1-ium-5-yl]-3,5-dimethylbenzoic acid (CID 162231621) is 8-(4-benzylpiperazin-1-yl)-5-(2,6-dimethylphenyl)-1,10,10-trimethyl-2,3-dihydro-[1]benzosilino[3,2-f]indol-1-ium;5-(2,6-dimethylphenyl)-8-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-1,10,10-trimethyl-2,3-dihydro-[1]benzosilino[3,2-f]indol-1-ium;2-[[4-[5-(2,6-dimethylphenyl)-1,10,10-trimethyl-2,3-dihydro-[1]benzosilino[3,2-f]indol-1-ium-8-yl]piperazin-1-yl]methyl]benzenesulfonic acid;4-[8-[4-[(2,4-disulfophenyl)methyl]piperazin-1-yl]-1,10,10-trimethyl-2,3-dihydro-[1]benzosilino[3,2-f]indol-1-ium-5-yl]-3,5-dimethylbenzoic acid.

What is the SMILES notation for 8-(4-benzylpiperazin-1-yl)-5-(2,6-dimethylphenyl)-1,10,10-trimethyl-2,3-dihydro-[1]benzosilino[3,2-f]indol-1-ium;5-(2,6-dimethylphenyl)-8-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-1,10,10-trimethyl-2,3-dihydro-[1]benzosilino[3,2-f]indol-1-ium;2-[[4-[5-(2,6-dimethylphenyl)-1,10,10-trimethyl-2,3-dihydro-[1]benzosilino[3,2-f]indol-1-ium-8-yl]piperazin-1-yl]methyl]benzenesulfonic acid;4-[8-[4-[(2,4-disulfophenyl)methyl]piperazin-1-yl]-1,10,10-trimethyl-2,3-dihydro-[1]benzosilino[3,2-f]indol-1-ium-5-yl]-3,5-dimethylbenzoic acid?

The canonical SMILES for 8-(4-benzylpiperazin-1-yl)-5-(2,6-dimethylphenyl)-1,10,10-trimethyl-2,3-dihydro-[1]benzosilino[3,2-f]indol-1-ium;5-(2,6-dimethylphenyl)-8-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-1,10,10-trimethyl-2,3-dihydro-[1]benzosilino[3,2-f]indol-1-ium;2-[[4-[5-(2,6-dimethylphenyl)-1,10,10-trimethyl-2,3-dihydro-[1]benzosilino[3,2-f]indol-1-ium-8-yl]piperazin-1-yl]methyl]benzenesulfonic acid;4-[8-[4-[(2,4-disulfophenyl)methyl]piperazin-1-yl]-1,10,10-trimethyl-2,3-dihydro-[1]benzosilino[3,2-f]indol-1-ium-5-yl]-3,5-dimethylbenzoic acid is Cc1cc(C(=O)O)cc(C)c1C1=c2cc3c(cc2[Si](C)(C)c2cc(N4CCN(Cc5ccc(S(=O)(=O)O)cc5S(=O)(=O)O)CC4)ccc21)=[N+](C)CC3.Cc1cccc(C)c1C1=c2cc3c(cc2[Si](C)(C)c2cc(N4CCN(Cc5cccc(F)c5)CC4)ccc21)=[N+](C)CC3.Cc1cccc(C)c1C1=c2cc3c(cc2[Si](C)(C)c2cc(N4CCN(Cc5ccccc5)CC4)ccc21)=[N+](C)CC3.Cc1cccc(C)c1C1=c2cc3c(cc2[Si](C)(C)c2cc(N4CCN(Cc5ccccc5S(=O)(=O)O)CC4)ccc21)=[N+](C)CC3.

What is the InChIKey of 8-(4-benzylpiperazin-1-yl)-5-(2,6-dimethylphenyl)-1,10,10-trimethyl-2,3-dihydro-[1]benzosilino[3,2-f]indol-1-ium;5-(2,6-dimethylphenyl)-8-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-1,10,10-trimethyl-2,3-dihydro-[1]benzosilino[3,2-f]indol-1-ium;2-[[4-[5-(2,6-dimethylphenyl)-1,10,10-trimethyl-2,3-dihydro-[1]benzosilino[3,2-f]indol-1-ium-8-yl]piperazin-1-yl]methyl]benzenesulfonic acid;4-[8-[4-[(2,4-disulfophenyl)methyl]piperazin-1-yl]-1,10,10-trimethyl-2,3-dihydro-[1]benzosilino[3,2-f]indol-1-ium-5-yl]-3,5-dimethylbenzoic acid?

The InChIKey is ZVMUTZOOWQWKFN-UHFFFAOYSA-P. The full InChI is InChI=1S/C38H41N3O8S2Si.C37H41FN3Si.C37H41N3O3SSi.C37H42N3Si/c1-23-16-27(38(42)43)17-24(2)36(23)37-30-9-7-28(19-34(30)52(4,5)35-21-32-25(18-31(35)37)10-11-39(32)3)41-14-12-40(13-15-41)22-26-6-8-29(50(44,45)46)20-33(26)51(47,48)49;1-25-8-6-9-26(2)36(25)37-31-13-12-30(41-18-16-40(17-19-41)24-27-10-7-11-29(38)20-27)22-34(31)42(4,5)35-23-33-28(21-32(35)37)14-15-39(33)3;1-25-9-8-10-26(2)36(25)37-30-14-13-29(22-34(30)45(4,5)35-23-32-27(21-31(35)37)15-16-38(32)3)40-19-17-39(18-20-40)24-28-11-6-7-12-33(28)44(41,42)43;1-26-10-9-11-27(2)36(26)37-31-15-14-30(40-20-18-39(19-21-40)25-28-12-7-6-8-13-28)23-34(31)41(4,5)35-24-33-29(22-32(35)37)16-17-38(33)3/h6-9,16-21H,10-15,22H2,1-5H3,(H2-,42,43,44,45,46,47,48,49);6-13,20-23H,14-19,24H2,1-5H3;6-14,21-23H,15-20,24H2,1-5H3;6-15,22-24H,16-21,25H2,1-5H3/q;+1;;+1/p+2.

What are the key properties of 8-(4-benzylpiperazin-1-yl)-5-(2,6-dimethylphenyl)-1,10,10-trimethyl-2,3-dihydro-[1]benzosilino[3,2-f]indol-1-ium;5-(2,6-dimethylphenyl)-8-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-1,10,10-trimethyl-2,3-dihydro-[1]benzosilino[3,2-f]indol-1-ium;2-[[4-[5-(2,6-dimethylphenyl)-1,10,10-trimethyl-2,3-dihydro-[1]benzosilino[3,2-f]indol-1-ium-8-yl]piperazin-1-yl]methyl]benzenesulfonic acid;4-[8-[4-[(2,4-disulfophenyl)methyl]piperazin-1-yl]-1,10,10-trimethyl-2,3-dihydro-[1]benzosilino[3,2-f]indol-1-ium-5-yl]-3,5-dimethylbenzoic acid?

8-(4-benzylpiperazin-1-yl)-5-(2,6-dimethylphenyl)-1,10,10-trimethyl-2,3-dihydro-[1]benzosilino[3,2-f]indol-1-ium;5-(2,6-dimethylphenyl)-8-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-1,10,10-trimethyl-2,3-dihydro-[1]benzosilino[3,2-f]indol-1-ium;2-[[4-[5-(2,6-dimethylphenyl)-1,10,10-trimethyl-2,3-dihydro-[1]benzosilino[3,2-f]indol-1-ium-8-yl]piperazin-1-yl]methyl]benzenesulfonic acid;4-[8-[4-[(2,4-disulfophenyl)methyl]piperazin-1-yl]-1,10,10-trimethyl-2,3-dihydro-[1]benzosilino[3,2-f]indol-1-ium-5-yl]-3,5-dimethylbenzoic acid has a molecular weight of 2529.59 g/mol, XLogP of 12.32, 20 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(4-benzylpiperazin-1-yl)-5-(2,6-dimethylphenyl)-1,10,10-trimethyl-2,3-dihydro-[1]benzosilino[3,2-f]indol-1-ium;5-(2,6-dimethylphenyl)-8-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-1,10,10-trimethyl-2,3-dihydro-[1]benzosilino[3,2-f]indol-1-ium;2-[[4-[5-(2,6-dimethylphenyl)-1,10,10-trimethyl-2,3-dihydro-[1]benzosilino[3,2-f]indol-1-ium-8-yl]piperazin-1-yl]methyl]benzenesulfonic acid;4-[8-[4-[(2,4-disulfophenyl)methyl]piperazin-1-yl]-1,10,10-trimethyl-2,3-dihydro-[1]benzosilino[3,2-f]indol-1-ium-5-yl]-3,5-dimethylbenzoic acid is sourced from PubChem (CID 162231621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 162231621 — identifiers, structure, computed properties (public domain)

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