dipotassium;(3R)-4-bromo-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-4-(4-fluorobenzimidazol-1-yl)-3-hydroxy-3-methylbutan-2-one;4-fluoro-1H-benzimidazole;hydride;methane;oxido formate

C40H37BrCl2F2K2N6O7 — CID 158053224

About dipotassium;(3R)-4-bromo-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-4-(4-fluorobenzimidazol-1-yl)-3-hydroxy-3-methylbutan-2-one;4-fluoro-1H-benzimidazole;hydride;methane;oxido formate

dipotassium;(3R)-4-bromo-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-4-(4-fluorobenzimidazol-1-yl)-3-hydroxy-3-methylbutan-2-one;4-fluoro-1H-benzimidazole;hydride;methane;oxido formate (PubChem CID 158053224) has the molecular formula C40H37BrCl2F2K2N6O7 and a molecular weight of 980.77 g/mol. Its IUPAC name is dipotassium;(3R)-4-bromo-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-4-(4-fluorobenzimidazol-1-yl)-3-hydroxy-3-methylbutan-2-one;4-fluoro-1H-benzimidazole;hydride;methane;oxido formate.

Molecular Properties

• Compound Name: dipotassium;(3R)-4-bromo-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-4-(4-fluorobenzimidazol-1-yl)-3-hydroxy-3-methylbutan-2-one;4-fluoro-1H-benzimidazole;hydride;methane;oxido formate
• PubChem CID: 158053224
• Molecular Formula: C40H37BrCl2F2K2N6O7
• Molecular Weight: 980.77 g/mol
• Exact Mass: 978.05
• IUPAC Name: dipotassium;(3R)-4-bromo-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-4-(4-fluorobenzimidazol-1-yl)-3-hydroxy-3-methylbutan-2-one;4-fluoro-1H-benzimidazole;hydride;methane;oxido formate
• SMILES: C.Fc1cccc2[nH]cnc12.O=CO[O-].[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)CBr)cc1Cl.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2cnc3c(F)cccc32)cc1Cl.[H-].[K+].[K+]
• InChI: InChI=1S/C19H15ClFN3O2.C12H11BrClNO2.C7H5FN2.CH2O3.CH4.2K.H/c1-19(26,10-24-11-23-18-14(21)4-3-5-16(18)24)17(25)9-12-6-7-15(22-2)13(20)8-12;1-12(17,7-13)11(16)6-8-3-4-10(15-2)9(14)5-8;8-5-2-1-3-6-7(5)10-4-9-6;2-1-4-3;;;;/h3-8,11,26H,9-10H2,1H3;3-5,17H,6-7H2,1H3;1-4H,(H,9,10);1,3H;1H4;;;/q;;;;;2*+1;-1/p-1/t19-;12-;;;;;;/m00....../s1
• InChIKey: AKGBHSQJNFMXRM-XBZQUHMOSA-M
• XLogP: 1.98
• TPSA: 179.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	980.77
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dipotassium;(3R)-4-bromo-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-4-(4-fluorobenzimidazol-1-yl)-3-hydroxy-3-methylbutan-2-one;4-fluoro-1H-benzimidazole;hydride;methane;oxido formate?

The IUPAC name of dipotassium;(3R)-4-bromo-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-4-(4-fluorobenzimidazol-1-yl)-3-hydroxy-3-methylbutan-2-one;4-fluoro-1H-benzimidazole;hydride;methane;oxido formate (CID 158053224) is dipotassium;(3R)-4-bromo-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-4-(4-fluorobenzimidazol-1-yl)-3-hydroxy-3-methylbutan-2-one;4-fluoro-1H-benzimidazole;hydride;methane;oxido formate.

What is the SMILES notation for dipotassium;(3R)-4-bromo-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-4-(4-fluorobenzimidazol-1-yl)-3-hydroxy-3-methylbutan-2-one;4-fluoro-1H-benzimidazole;hydride;methane;oxido formate?

The canonical SMILES for dipotassium;(3R)-4-bromo-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-4-(4-fluorobenzimidazol-1-yl)-3-hydroxy-3-methylbutan-2-one;4-fluoro-1H-benzimidazole;hydride;methane;oxido formate is C.Fc1cccc2[nH]cnc12.O=CO[O-].[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)CBr)cc1Cl.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2cnc3c(F)cccc32)cc1Cl.[H-].[K+].[K+].

What is the InChIKey of dipotassium;(3R)-4-bromo-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-4-(4-fluorobenzimidazol-1-yl)-3-hydroxy-3-methylbutan-2-one;4-fluoro-1H-benzimidazole;hydride;methane;oxido formate?

The InChIKey is AKGBHSQJNFMXRM-XBZQUHMOSA-M. The full InChI is InChI=1S/C19H15ClFN3O2.C12H11BrClNO2.C7H5FN2.CH2O3.CH4.2K.H/c1-19(26,10-24-11-23-18-14(21)4-3-5-16(18)24)17(25)9-12-6-7-15(22-2)13(20)8-12;1-12(17,7-13)11(16)6-8-3-4-10(15-2)9(14)5-8;8-5-2-1-3-6-7(5)10-4-9-6;2-1-4-3;;;;/h3-8,11,26H,9-10H2,1H3;3-5,17H,6-7H2,1H3;1-4H,(H,9,10);1,3H;1H4;;;/q;;;;;2*+1;-1/p-1/t19-;12-;;;;;;/m00....../s1.

What are the key properties of dipotassium;(3R)-4-bromo-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-4-(4-fluorobenzimidazol-1-yl)-3-hydroxy-3-methylbutan-2-one;4-fluoro-1H-benzimidazole;hydride;methane;oxido formate?

dipotassium;(3R)-4-bromo-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-4-(4-fluorobenzimidazol-1-yl)-3-hydroxy-3-methylbutan-2-one;4-fluoro-1H-benzimidazole;hydride;methane;oxido formate has a molecular weight of 980.77 g/mol, XLogP of 1.98, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for dipotassium;(3R)-4-bromo-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-4-(4-fluorobenzimidazol-1-yl)-3-hydroxy-3-methylbutan-2-one;4-fluoro-1H-benzimidazole;hydride;methane;oxido formate is sourced from PubChem (CID 158053224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).