lithium;bis(2-[[4-[2-(4-chloro-2-fluorophenyl)-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid);methane;methyl 2-[[4-[2-(4-chloro-2-fluorophenyl)-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;tetraconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38-nonadecayne;bis(2,2,2-trifluoroacetic acid);hydroxide

C137H115Cl3F9LiN12O20 — CID 159088839

About lithium;bis(2-[[4-[2-(4-chloro-2-fluorophenyl)-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid);methane;methyl 2-[[4-[2-(4-chloro-2-fluorophenyl)-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;tetraconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38-nonadecayne;bis(2,2,2-trifluoroacetic acid);hydroxide

lithium;bis(2-[[4-[2-(4-chloro-2-fluorophenyl)-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid);methane;methyl 2-[[4-[2-(4-chloro-2-fluorophenyl)-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;tetraconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38-nonadecayne;bis(2,2,2-trifluoroacetic acid);hydroxide (PubChem CID 159088839) has the molecular formula C137H115Cl3F9LiN12O20 and a molecular weight of 2533.77 g/mol. Its IUPAC name is lithium;bis(2-[[4-[2-(4-chloro-2-fluorophenyl)-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid);methane;methyl 2-[[4-[2-(4-chloro-2-fluorophenyl)-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;tetraconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38-nonadecayne;bis(2,2,2-trifluoroacetic acid);hydroxide.

Molecular Properties

• Compound Name: lithium;bis(2-[[4-[2-(4-chloro-2-fluorophenyl)-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid);methane;methyl 2-[[4-[2-(4-chloro-2-fluorophenyl)-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;tetraconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38-nonadecayne;bis(2,2,2-trifluoroacetic acid);hydroxide
• PubChem CID: 159088839
• Molecular Formula: C137H115Cl3F9LiN12O20
• Molecular Weight: 2533.77 g/mol
• Exact Mass: 2530.74
• IUPAC Name: lithium;bis(2-[[4-[2-(4-chloro-2-fluorophenyl)-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid);methane;methyl 2-[[4-[2-(4-chloro-2-fluorophenyl)-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;tetraconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38-nonadecayne;bis(2,2,2-trifluoroacetic acid);hydroxide
• SMILES: C.C.C.C.C.CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.COCCn1c(CN2CCN(c3cccc4c3OC(c3ccc(Cl)cc3F)O4)CC2)nc2ccc(C(=O)O)cc21.COCCn1c(CN2CCN(c3cccc4c3OC(c3ccc(Cl)cc3F)O4)CC2)nc2ccc(C(=O)O)cc21.COCCn1c(CN2CCN(c3cccc4c3OC(c3ccc(Cl)cc3F)O4)CC2)nc2ccc(C(=O)OC)cc21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[Li+].[OH-]
• InChI: InChI=1S/C40H6.C30H30ClFN4O5.2C29H28ClFN4O5.2C2HF3O2.5CH4.Li.H2O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-38-15-14-36-25-16-19(29(37)39-2)6-9-23(25)33-27(36)18-34-10-12-35(13-11-34)24-4-3-5-26-28(24)41-30(40-26)21-8-7-20(31)17-22(21)32;2*1-38-14-13-35-24-15-18(28(36)37)5-8-22(24)32-26(35)17-33-9-11-34(12-10-33)23-3-2-4-25-27(23)40-29(39-25)20-7-6-19(30)16-21(20)31;2*3-2(4,5)1(6)7;;;;;;;/h1-2H3;3-9,16-17,30H,10-15,18H2,1-2H3;2*2-8,15-16,29H,9-14,17H2,1H3,(H,36,37);2*(H,6,7);5*1H4;;1H2/q;;;;;;;;;;;+1;/p-1
• InChIKey: JEPVIMIYPZCLPL-UHFFFAOYSA-M
• XLogP: 17.35
• TPSA: 361.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 28
• Rotatable Bonds: 24
• Heavy Atoms: 182
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2533.77
LogP ≤ 5	17.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;bis(2-[[4-[2-(4-chloro-2-fluorophenyl)-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid);methane;methyl 2-[[4-[2-(4-chloro-2-fluorophenyl)-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;tetraconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38-nonadecayne;bis(2,2,2-trifluoroacetic acid);hydroxide?

The IUPAC name of lithium;bis(2-[[4-[2-(4-chloro-2-fluorophenyl)-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid);methane;methyl 2-[[4-[2-(4-chloro-2-fluorophenyl)-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;tetraconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38-nonadecayne;bis(2,2,2-trifluoroacetic acid);hydroxide (CID 159088839) is lithium;bis(2-[[4-[2-(4-chloro-2-fluorophenyl)-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid);methane;methyl 2-[[4-[2-(4-chloro-2-fluorophenyl)-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;tetraconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38-nonadecayne;bis(2,2,2-trifluoroacetic acid);hydroxide.

What is the SMILES notation for lithium;bis(2-[[4-[2-(4-chloro-2-fluorophenyl)-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid);methane;methyl 2-[[4-[2-(4-chloro-2-fluorophenyl)-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;tetraconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38-nonadecayne;bis(2,2,2-trifluoroacetic acid);hydroxide?

The canonical SMILES for lithium;bis(2-[[4-[2-(4-chloro-2-fluorophenyl)-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid);methane;methyl 2-[[4-[2-(4-chloro-2-fluorophenyl)-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;tetraconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38-nonadecayne;bis(2,2,2-trifluoroacetic acid);hydroxide is C.C.C.C.C.CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.COCCn1c(CN2CCN(c3cccc4c3OC(c3ccc(Cl)cc3F)O4)CC2)nc2ccc(C(=O)O)cc21.COCCn1c(CN2CCN(c3cccc4c3OC(c3ccc(Cl)cc3F)O4)CC2)nc2ccc(C(=O)O)cc21.COCCn1c(CN2CCN(c3cccc4c3OC(c3ccc(Cl)cc3F)O4)CC2)nc2ccc(C(=O)OC)cc21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[Li+].[OH-].

What is the InChIKey of lithium;bis(2-[[4-[2-(4-chloro-2-fluorophenyl)-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid);methane;methyl 2-[[4-[2-(4-chloro-2-fluorophenyl)-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;tetraconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38-nonadecayne;bis(2,2,2-trifluoroacetic acid);hydroxide?

The InChIKey is JEPVIMIYPZCLPL-UHFFFAOYSA-M. The full InChI is InChI=1S/C40H6.C30H30ClFN4O5.2C29H28ClFN4O5.2C2HF3O2.5CH4.Li.H2O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-38-15-14-36-25-16-19(29(37)39-2)6-9-23(25)33-27(36)18-34-10-12-35(13-11-34)24-4-3-5-26-28(24)41-30(40-26)21-8-7-20(31)17-22(21)32;2*1-38-14-13-35-24-15-18(28(36)37)5-8-22(24)32-26(35)17-33-9-11-34(12-10-33)23-3-2-4-25-27(23)40-29(39-25)20-7-6-19(30)16-21(20)31;2*3-2(4,5)1(6)7;;;;;;;/h1-2H3;3-9,16-17,30H,10-15,18H2,1-2H3;2*2-8,15-16,29H,9-14,17H2,1H3,(H,36,37);2*(H,6,7);5*1H4;;1H2/q;;;;;;;;;;;+1;/p-1.

What are the key properties of lithium;bis(2-[[4-[2-(4-chloro-2-fluorophenyl)-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid);methane;methyl 2-[[4-[2-(4-chloro-2-fluorophenyl)-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;tetraconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38-nonadecayne;bis(2,2,2-trifluoroacetic acid);hydroxide?

lithium;bis(2-[[4-[2-(4-chloro-2-fluorophenyl)-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid);methane;methyl 2-[[4-[2-(4-chloro-2-fluorophenyl)-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;tetraconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38-nonadecayne;bis(2,2,2-trifluoroacetic acid);hydroxide has a molecular weight of 2533.77 g/mol, XLogP of 17.35, 24 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;bis(2-[[4-[2-(4-chloro-2-fluorophenyl)-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid);methane;methyl 2-[[4-[2-(4-chloro-2-fluorophenyl)-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;tetraconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38-nonadecayne;bis(2,2,2-trifluoroacetic acid);hydroxide is sourced from PubChem (CID 159088839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).