lithium;alumane;carbon dioxide;1,3-dimethylpyrazole;1-(1,3-dimethylpyrazol-4-yl)-3-[3-(4-fluorophenyl)-2-[(2,3,6-trifluorophenyl)methylsulfanyl]imidazol-4-yl]propan-1-one;ethyl 3-(4-fluorophenyl)-2-[(2,3,6-trifluorophenyl)methylsulfanyl]imidazole-4-carboxylate;[3-(4-fluorophenyl)-2-[(2,3,6-trifluorophenyl)methylsulfanyl]imidazol-4-yl]methanamine;[3-(4-fluorophenyl)-2-[(2,3,6-trifluorophenyl)methylsulfanyl]imidazol-4-yl]methanol;2-[[3-(4-fluorophenyl)-2-[(2,3,6-trifluorophenyl)methylsulfanyl]imidazol-4-yl]methyl]isoindole-1,3-dione;hydrazine;hydride;isoindole-1,3-dione;methane

C124H127AlF20LiN19O10S5 — CID 159318288

About lithium;alumane;carbon dioxide;1,3-dimethylpyrazole;1-(1,3-dimethylpyrazol-4-yl)-3-[3-(4-fluorophenyl)-2-[(2,3,6-trifluorophenyl)methylsulfanyl]imidazol-4-yl]propan-1-one;ethyl 3-(4-fluorophenyl)-2-[(2,3,6-trifluorophenyl)methylsulfanyl]imidazole-4-carboxylate;[3-(4-fluorophenyl)-2-[(2,3,6-trifluorophenyl)methylsulfanyl]imidazol-4-yl]methanamine;[3-(4-fluorophenyl)-2-[(2,3,6-trifluorophenyl)methylsulfanyl]imidazol-4-yl]methanol;2-[[3-(4-fluorophenyl)-2-[(2,3,6-trifluorophenyl)methylsulfanyl]imidazol-4-yl]methyl]isoindole-1,3-dione;hydrazine;hydride;isoindole-1,3-dione;methane

lithium;alumane;carbon dioxide;1,3-dimethylpyrazole;1-(1,3-dimethylpyrazol-4-yl)-3-[3-(4-fluorophenyl)-2-[(2,3,6-trifluorophenyl)methylsulfanyl]imidazol-4-yl]propan-1-one;ethyl 3-(4-fluorophenyl)-2-[(2,3,6-trifluorophenyl)methylsulfanyl]imidazole-4-carboxylate;[3-(4-fluorophenyl)-2-[(2,3,6-trifluorophenyl)methylsulfanyl]imidazol-4-yl]methanamine;[3-(4-fluorophenyl)-2-[(2,3,6-trifluorophenyl)methylsulfanyl]imidazol-4-yl]methanol;2-[[3-(4-fluorophenyl)-2-[(2,3,6-trifluorophenyl)methylsulfanyl]imidazol-4-yl]methyl]isoindole-1,3-dione;hydrazine;hydride;isoindole-1,3-dione;methane (PubChem CID 159318288) has the molecular formula C124H127AlF20LiN19O10S5 and a molecular weight of 2617.72 g/mol. Its IUPAC name is lithium;alumane;carbon dioxide;1,3-dimethylpyrazole;1-(1,3-dimethylpyrazol-4-yl)-3-[3-(4-fluorophenyl)-2-[(2,3,6-trifluorophenyl)methylsulfanyl]imidazol-4-yl]propan-1-one;ethyl 3-(4-fluorophenyl)-2-[(2,3,6-trifluorophenyl)methylsulfanyl]imidazole-4-carboxylate;[3-(4-fluorophenyl)-2-[(2,3,6-trifluorophenyl)methylsulfanyl]imidazol-4-yl]methanamine;[3-(4-fluorophenyl)-2-[(2,3,6-trifluorophenyl)methylsulfanyl]imidazol-4-yl]methanol;2-[[3-(4-fluorophenyl)-2-[(2,3,6-trifluorophenyl)methylsulfanyl]imidazol-4-yl]methyl]isoindole-1,3-dione;hydrazine;hydride;isoindole-1,3-dione;methane.

Molecular Properties

• Compound Name: lithium;alumane;carbon dioxide;1,3-dimethylpyrazole;1-(1,3-dimethylpyrazol-4-yl)-3-[3-(4-fluorophenyl)-2-[(2,3,6-trifluorophenyl)methylsulfanyl]imidazol-4-yl]propan-1-one;ethyl 3-(4-fluorophenyl)-2-[(2,3,6-trifluorophenyl)methylsulfanyl]imidazole-4-carboxylate;[3-(4-fluorophenyl)-2-[(2,3,6-trifluorophenyl)methylsulfanyl]imidazol-4-yl]methanamine;[3-(4-fluorophenyl)-2-[(2,3,6-trifluorophenyl)methylsulfanyl]imidazol-4-yl]methanol;2-[[3-(4-fluorophenyl)-2-[(2,3,6-trifluorophenyl)methylsulfanyl]imidazol-4-yl]methyl]isoindole-1,3-dione;hydrazine;hydride;isoindole-1,3-dione;methane
• PubChem CID: 159318288
• Molecular Formula: C124H127AlF20LiN19O10S5
• Molecular Weight: 2617.72 g/mol
• Exact Mass: 2615.83
• IUPAC Name: lithium;alumane;carbon dioxide;1,3-dimethylpyrazole;1-(1,3-dimethylpyrazol-4-yl)-3-[3-(4-fluorophenyl)-2-[(2,3,6-trifluorophenyl)methylsulfanyl]imidazol-4-yl]propan-1-one;ethyl 3-(4-fluorophenyl)-2-[(2,3,6-trifluorophenyl)methylsulfanyl]imidazole-4-carboxylate;[3-(4-fluorophenyl)-2-[(2,3,6-trifluorophenyl)methylsulfanyl]imidazol-4-yl]methanamine;[3-(4-fluorophenyl)-2-[(2,3,6-trifluorophenyl)methylsulfanyl]imidazol-4-yl]methanol;2-[[3-(4-fluorophenyl)-2-[(2,3,6-trifluorophenyl)methylsulfanyl]imidazol-4-yl]methyl]isoindole-1,3-dione;hydrazine;hydride;isoindole-1,3-dione;methane
• SMILES: C.C.C.C.C.C.C.C.CCOC(=O)c1cnc(SCc2c(F)ccc(F)c2F)n1-c1ccc(F)cc1.Cc1ccn(C)n1.Cc1nn(C)cc1C(=O)CCc1cnc(SCc2c(F)ccc(F)c2F)n1-c1ccc(F)cc1.NCc1cnc(SCc2c(F)ccc(F)c2F)n1-c1ccc(F)cc1.NN.O=C1NC(=O)c2ccccc21.O=C1c2ccccc2C(=O)N1Cc1cnc(SCc2c(F)ccc(F)c2F)n1-c1ccc(F)cc1.O=C=O.OCc1cnc(SCc2c(F)ccc(F)c2F)n1-c1ccc(F)cc1.[AlH3].[H-].[Li+]
• InChI: InChI=1S/C25H15F4N3O2S.C24H20F4N4OS.C19H14F4N2O2S.C17H13F4N3S.C17H12F4N2OS.C8H5NO2.C5H8N2.CO2.8CH4.Al.Li.H4N2.4H/c26-14-5-7-15(8-6-14)32-16(12-31-23(33)17-3-1-2-4-18(17)24(31)34)11-30-25(32)35-13-19-20(27)9-10-21(28)22(19)29;1-14-18(12-31(2)30-14)22(33)10-7-17-11-29-24(32(17)16-5-3-15(25)4-6-16)34-13-19-20(26)8-9-21(27)23(19)28;1-2-27-18(26)16-9-24-19(25(16)12-5-3-11(20)4-6-12)28-10-13-14(21)7-8-15(22)17(13)23;18-10-1-3-11(4-2-10)24-12(7-22)8-23-17(24)25-9-13-14(19)5-6-15(20)16(13)21;18-10-1-3-11(4-2-10)23-12(8-24)7-22-17(23)25-9-13-14(19)5-6-15(20)16(13)21;10-7-5-3-1-2-4-6(5)8(11)9-7;1-5-3-4-7(2)6-5;2-1-3;;;;;;;;;;;1-2;;;;/h1-11H,12-13H2;3-6,8-9,11-12H,7,10,13H2,1-2H3;3-9H,2,10H2,1H3;1-6,8H,7,9,22H2;1-7,24H,8-9H2;1-4H,(H,9,10,11);3-4H,1-2H3;;8*1H4;;;1-2H2;;;;/q;;;;;;;;;;;;;;;;;+1;;;;;-1
• InChIKey: XRGXVOWTPOKMGQ-UHFFFAOYSA-N
• XLogP: 24.94
• TPSA: 384.09 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 32
• Rotatable Bonds: 30
• Heavy Atoms: 180
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2617.72
LogP ≤ 5	24.94
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;alumane;carbon dioxide;1,3-dimethylpyrazole;1-(1,3-dimethylpyrazol-4-yl)-3-[3-(4-fluorophenyl)-2-[(2,3,6-trifluorophenyl)methylsulfanyl]imidazol-4-yl]propan-1-one;ethyl 3-(4-fluorophenyl)-2-[(2,3,6-trifluorophenyl)methylsulfanyl]imidazole-4-carboxylate;[3-(4-fluorophenyl)-2-[(2,3,6-trifluorophenyl)methylsulfanyl]imidazol-4-yl]methanamine;[3-(4-fluorophenyl)-2-[(2,3,6-trifluorophenyl)methylsulfanyl]imidazol-4-yl]methanol;2-[[3-(4-fluorophenyl)-2-[(2,3,6-trifluorophenyl)methylsulfanyl]imidazol-4-yl]methyl]isoindole-1,3-dione;hydrazine;hydride;isoindole-1,3-dione;methane?

The IUPAC name of lithium;alumane;carbon dioxide;1,3-dimethylpyrazole;1-(1,3-dimethylpyrazol-4-yl)-3-[3-(4-fluorophenyl)-2-[(2,3,6-trifluorophenyl)methylsulfanyl]imidazol-4-yl]propan-1-one;ethyl 3-(4-fluorophenyl)-2-[(2,3,6-trifluorophenyl)methylsulfanyl]imidazole-4-carboxylate;[3-(4-fluorophenyl)-2-[(2,3,6-trifluorophenyl)methylsulfanyl]imidazol-4-yl]methanamine;[3-(4-fluorophenyl)-2-[(2,3,6-trifluorophenyl)methylsulfanyl]imidazol-4-yl]methanol;2-[[3-(4-fluorophenyl)-2-[(2,3,6-trifluorophenyl)methylsulfanyl]imidazol-4-yl]methyl]isoindole-1,3-dione;hydrazine;hydride;isoindole-1,3-dione;methane (CID 159318288) is lithium;alumane;carbon dioxide;1,3-dimethylpyrazole;1-(1,3-dimethylpyrazol-4-yl)-3-[3-(4-fluorophenyl)-2-[(2,3,6-trifluorophenyl)methylsulfanyl]imidazol-4-yl]propan-1-one;ethyl 3-(4-fluorophenyl)-2-[(2,3,6-trifluorophenyl)methylsulfanyl]imidazole-4-carboxylate;[3-(4-fluorophenyl)-2-[(2,3,6-trifluorophenyl)methylsulfanyl]imidazol-4-yl]methanamine;[3-(4-fluorophenyl)-2-[(2,3,6-trifluorophenyl)methylsulfanyl]imidazol-4-yl]methanol;2-[[3-(4-fluorophenyl)-2-[(2,3,6-trifluorophenyl)methylsulfanyl]imidazol-4-yl]methyl]isoindole-1,3-dione;hydrazine;hydride;isoindole-1,3-dione;methane.

What is the SMILES notation for lithium;alumane;carbon dioxide;1,3-dimethylpyrazole;1-(1,3-dimethylpyrazol-4-yl)-3-[3-(4-fluorophenyl)-2-[(2,3,6-trifluorophenyl)methylsulfanyl]imidazol-4-yl]propan-1-one;ethyl 3-(4-fluorophenyl)-2-[(2,3,6-trifluorophenyl)methylsulfanyl]imidazole-4-carboxylate;[3-(4-fluorophenyl)-2-[(2,3,6-trifluorophenyl)methylsulfanyl]imidazol-4-yl]methanamine;[3-(4-fluorophenyl)-2-[(2,3,6-trifluorophenyl)methylsulfanyl]imidazol-4-yl]methanol;2-[[3-(4-fluorophenyl)-2-[(2,3,6-trifluorophenyl)methylsulfanyl]imidazol-4-yl]methyl]isoindole-1,3-dione;hydrazine;hydride;isoindole-1,3-dione;methane?

The canonical SMILES for lithium;alumane;carbon dioxide;1,3-dimethylpyrazole;1-(1,3-dimethylpyrazol-4-yl)-3-[3-(4-fluorophenyl)-2-[(2,3,6-trifluorophenyl)methylsulfanyl]imidazol-4-yl]propan-1-one;ethyl 3-(4-fluorophenyl)-2-[(2,3,6-trifluorophenyl)methylsulfanyl]imidazole-4-carboxylate;[3-(4-fluorophenyl)-2-[(2,3,6-trifluorophenyl)methylsulfanyl]imidazol-4-yl]methanamine;[3-(4-fluorophenyl)-2-[(2,3,6-trifluorophenyl)methylsulfanyl]imidazol-4-yl]methanol;2-[[3-(4-fluorophenyl)-2-[(2,3,6-trifluorophenyl)methylsulfanyl]imidazol-4-yl]methyl]isoindole-1,3-dione;hydrazine;hydride;isoindole-1,3-dione;methane is C.C.C.C.C.C.C.C.CCOC(=O)c1cnc(SCc2c(F)ccc(F)c2F)n1-c1ccc(F)cc1.Cc1ccn(C)n1.Cc1nn(C)cc1C(=O)CCc1cnc(SCc2c(F)ccc(F)c2F)n1-c1ccc(F)cc1.NCc1cnc(SCc2c(F)ccc(F)c2F)n1-c1ccc(F)cc1.NN.O=C1NC(=O)c2ccccc21.O=C1c2ccccc2C(=O)N1Cc1cnc(SCc2c(F)ccc(F)c2F)n1-c1ccc(F)cc1.O=C=O.OCc1cnc(SCc2c(F)ccc(F)c2F)n1-c1ccc(F)cc1.[AlH3].[H-].[Li+].

What is the InChIKey of lithium;alumane;carbon dioxide;1,3-dimethylpyrazole;1-(1,3-dimethylpyrazol-4-yl)-3-[3-(4-fluorophenyl)-2-[(2,3,6-trifluorophenyl)methylsulfanyl]imidazol-4-yl]propan-1-one;ethyl 3-(4-fluorophenyl)-2-[(2,3,6-trifluorophenyl)methylsulfanyl]imidazole-4-carboxylate;[3-(4-fluorophenyl)-2-[(2,3,6-trifluorophenyl)methylsulfanyl]imidazol-4-yl]methanamine;[3-(4-fluorophenyl)-2-[(2,3,6-trifluorophenyl)methylsulfanyl]imidazol-4-yl]methanol;2-[[3-(4-fluorophenyl)-2-[(2,3,6-trifluorophenyl)methylsulfanyl]imidazol-4-yl]methyl]isoindole-1,3-dione;hydrazine;hydride;isoindole-1,3-dione;methane?

The InChIKey is XRGXVOWTPOKMGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15F4N3O2S.C24H20F4N4OS.C19H14F4N2O2S.C17H13F4N3S.C17H12F4N2OS.C8H5NO2.C5H8N2.CO2.8CH4.Al.Li.H4N2.4H/c26-14-5-7-15(8-6-14)32-16(12-31-23(33)17-3-1-2-4-18(17)24(31)34)11-30-25(32)35-13-19-20(27)9-10-21(28)22(19)29;1-14-18(12-31(2)30-14)22(33)10-7-17-11-29-24(32(17)16-5-3-15(25)4-6-16)34-13-19-20(26)8-9-21(27)23(19)28;1-2-27-18(26)16-9-24-19(25(16)12-5-3-11(20)4-6-12)28-10-13-14(21)7-8-15(22)17(13)23;18-10-1-3-11(4-2-10)24-12(7-22)8-23-17(24)25-9-13-14(19)5-6-15(20)16(13)21;18-10-1-3-11(4-2-10)23-12(8-24)7-22-17(23)25-9-13-14(19)5-6-15(20)16(13)21;10-7-5-3-1-2-4-6(5)8(11)9-7;1-5-3-4-7(2)6-5;2-1-3;;;;;;;;;;;1-2;;;;/h1-11H,12-13H2;3-6,8-9,11-12H,7,10,13H2,1-2H3;3-9H,2,10H2,1H3;1-6,8H,7,9,22H2;1-7,24H,8-9H2;1-4H,(H,9,10,11);3-4H,1-2H3;;8*1H4;;;1-2H2;;;;/q;;;;;;;;;;;;;;;;;+1;;;;;-1.

What are the key properties of lithium;alumane;carbon dioxide;1,3-dimethylpyrazole;1-(1,3-dimethylpyrazol-4-yl)-3-[3-(4-fluorophenyl)-2-[(2,3,6-trifluorophenyl)methylsulfanyl]imidazol-4-yl]propan-1-one;ethyl 3-(4-fluorophenyl)-2-[(2,3,6-trifluorophenyl)methylsulfanyl]imidazole-4-carboxylate;[3-(4-fluorophenyl)-2-[(2,3,6-trifluorophenyl)methylsulfanyl]imidazol-4-yl]methanamine;[3-(4-fluorophenyl)-2-[(2,3,6-trifluorophenyl)methylsulfanyl]imidazol-4-yl]methanol;2-[[3-(4-fluorophenyl)-2-[(2,3,6-trifluorophenyl)methylsulfanyl]imidazol-4-yl]methyl]isoindole-1,3-dione;hydrazine;hydride;isoindole-1,3-dione;methane?

lithium;alumane;carbon dioxide;1,3-dimethylpyrazole;1-(1,3-dimethylpyrazol-4-yl)-3-[3-(4-fluorophenyl)-2-[(2,3,6-trifluorophenyl)methylsulfanyl]imidazol-4-yl]propan-1-one;ethyl 3-(4-fluorophenyl)-2-[(2,3,6-trifluorophenyl)methylsulfanyl]imidazole-4-carboxylate;[3-(4-fluorophenyl)-2-[(2,3,6-trifluorophenyl)methylsulfanyl]imidazol-4-yl]methanamine;[3-(4-fluorophenyl)-2-[(2,3,6-trifluorophenyl)methylsulfanyl]imidazol-4-yl]methanol;2-[[3-(4-fluorophenyl)-2-[(2,3,6-trifluorophenyl)methylsulfanyl]imidazol-4-yl]methyl]isoindole-1,3-dione;hydrazine;hydride;isoindole-1,3-dione;methane has a molecular weight of 2617.72 g/mol, XLogP of 24.94, 30 rotatable bonds, 5 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;alumane;carbon dioxide;1,3-dimethylpyrazole;1-(1,3-dimethylpyrazol-4-yl)-3-[3-(4-fluorophenyl)-2-[(2,3,6-trifluorophenyl)methylsulfanyl]imidazol-4-yl]propan-1-one;ethyl 3-(4-fluorophenyl)-2-[(2,3,6-trifluorophenyl)methylsulfanyl]imidazole-4-carboxylate;[3-(4-fluorophenyl)-2-[(2,3,6-trifluorophenyl)methylsulfanyl]imidazol-4-yl]methanamine;[3-(4-fluorophenyl)-2-[(2,3,6-trifluorophenyl)methylsulfanyl]imidazol-4-yl]methanol;2-[[3-(4-fluorophenyl)-2-[(2,3,6-trifluorophenyl)methylsulfanyl]imidazol-4-yl]methyl]isoindole-1,3-dione;hydrazine;hydride;isoindole-1,3-dione;methane is sourced from PubChem (CID 159318288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).