5-bromo-2-iodobenzonitrile;methane;methyl (3S)-3-[(2S)-2-[6-[3-cyano-4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl (3S)-4-methyl-3-[(2S)-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]pentanoate;palladium;tetrakis(triphenylphosphane)

C151H158BBrIN11O11P4Pd — CID 157083077

About 5-bromo-2-iodobenzonitrile;methane;methyl (3S)-3-[(2S)-2-[6-[3-cyano-4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl (3S)-4-methyl-3-[(2S)-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]pentanoate;palladium;tetrakis(triphenylphosphane)

5-bromo-2-iodobenzonitrile;methane;methyl (3S)-3-[(2S)-2-[6-[3-cyano-4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl (3S)-4-methyl-3-[(2S)-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]pentanoate;palladium;tetrakis(triphenylphosphane) (PubChem CID 157083077) has the molecular formula C151H158BBrIN11O11P4Pd and a molecular weight of 2750.93 g/mol. Its IUPAC name is 5-bromo-2-iodobenzonitrile;methane;methyl (3S)-3-[(2S)-2-[6-[3-cyano-4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl (3S)-4-methyl-3-[(2S)-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]pentanoate;palladium;tetrakis(triphenylphosphane).

Molecular Properties

• Compound Name: 5-bromo-2-iodobenzonitrile;methane;methyl (3S)-3-[(2S)-2-[6-[3-cyano-4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl (3S)-4-methyl-3-[(2S)-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]pentanoate;palladium;tetrakis(triphenylphosphane)
• PubChem CID: 157083077
• Molecular Formula: C151H158BBrIN11O11P4Pd
• Molecular Weight: 2750.93 g/mol
• Exact Mass: 2747.84
• IUPAC Name: 5-bromo-2-iodobenzonitrile;methane;methyl (3S)-3-[(2S)-2-[6-[3-cyano-4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl (3S)-4-methyl-3-[(2S)-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]pentanoate;palladium;tetrakis(triphenylphosphane)
• SMILES: C.C.COC(=O)C[C@H](C(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc(-c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](CC(=O)OC)C(C)C)[nH]c5c4)c(C#N)c3)cc2[nH]1)C(C)C.COC(=O)C[C@H](C(=O)N1CCC[C@H]1c1nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2[nH]1)C(C)C.N#Cc1cc(Br)ccc1I.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C45H51N7O6.C25H36BN3O5.4C18H15P.C7H3BrIN.2CH4.Pd/c1-25(2)32(22-40(53)57-5)44(55)51-17-7-9-38(51)42-47-34-15-12-28(20-36(34)49-42)27-11-14-31(30(19-27)24-46)29-13-16-35-37(21-29)50-43(48-35)39-10-8-18-52(39)45(56)33(26(3)4)23-41(54)58-6;1-15(2)17(14-21(30)32-7)23(31)29-12-8-9-20(29)22-27-18-11-10-16(13-19(18)28-22)26-33-24(3,4)25(5,6)34-26;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;8-6-1-2-7(9)5(3-6)4-10;;;/h11-16,19-21,25-26,32-33,38-39H,7-10,17-18,22-23H2,1-6H3,(H,47,49)(H,48,50);10-11,13,15,17,20H,8-9,12,14H2,1-7H3,(H,27,28);4*1-15H;1-3H;2*1H4;/t32-,33-,38-,39-;17-,20-;;;;;;;;/m00......../s1
• InChIKey: ADTUXTQFXFTYPB-OBCIZIOGSA-N
• XLogP: 28.98
• TPSA: 291.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 30
• Heavy Atoms: 181
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2750.93
LogP ≤ 5	28.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-iodobenzonitrile;methane;methyl (3S)-3-[(2S)-2-[6-[3-cyano-4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl (3S)-4-methyl-3-[(2S)-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]pentanoate;palladium;tetrakis(triphenylphosphane)?

The IUPAC name of 5-bromo-2-iodobenzonitrile;methane;methyl (3S)-3-[(2S)-2-[6-[3-cyano-4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl (3S)-4-methyl-3-[(2S)-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]pentanoate;palladium;tetrakis(triphenylphosphane) (CID 157083077) is 5-bromo-2-iodobenzonitrile;methane;methyl (3S)-3-[(2S)-2-[6-[3-cyano-4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl (3S)-4-methyl-3-[(2S)-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]pentanoate;palladium;tetrakis(triphenylphosphane).

What is the SMILES notation for 5-bromo-2-iodobenzonitrile;methane;methyl (3S)-3-[(2S)-2-[6-[3-cyano-4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl (3S)-4-methyl-3-[(2S)-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]pentanoate;palladium;tetrakis(triphenylphosphane)?

The canonical SMILES for 5-bromo-2-iodobenzonitrile;methane;methyl (3S)-3-[(2S)-2-[6-[3-cyano-4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl (3S)-4-methyl-3-[(2S)-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]pentanoate;palladium;tetrakis(triphenylphosphane) is C.C.COC(=O)C[C@H](C(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc(-c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](CC(=O)OC)C(C)C)[nH]c5c4)c(C#N)c3)cc2[nH]1)C(C)C.COC(=O)C[C@H](C(=O)N1CCC[C@H]1c1nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2[nH]1)C(C)C.N#Cc1cc(Br)ccc1I.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 5-bromo-2-iodobenzonitrile;methane;methyl (3S)-3-[(2S)-2-[6-[3-cyano-4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl (3S)-4-methyl-3-[(2S)-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]pentanoate;palladium;tetrakis(triphenylphosphane)?

The InChIKey is ADTUXTQFXFTYPB-OBCIZIOGSA-N. The full InChI is InChI=1S/C45H51N7O6.C25H36BN3O5.4C18H15P.C7H3BrIN.2CH4.Pd/c1-25(2)32(22-40(53)57-5)44(55)51-17-7-9-38(51)42-47-34-15-12-28(20-36(34)49-42)27-11-14-31(30(19-27)24-46)29-13-16-35-37(21-29)50-43(48-35)39-10-8-18-52(39)45(56)33(26(3)4)23-41(54)58-6;1-15(2)17(14-21(30)32-7)23(31)29-12-8-9-20(29)22-27-18-11-10-16(13-19(18)28-22)26-33-24(3,4)25(5,6)34-26;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;8-6-1-2-7(9)5(3-6)4-10;;;/h11-16,19-21,25-26,32-33,38-39H,7-10,17-18,22-23H2,1-6H3,(H,47,49)(H,48,50);10-11,13,15,17,20H,8-9,12,14H2,1-7H3,(H,27,28);4*1-15H;1-3H;2*1H4;/t32-,33-,38-,39-;17-,20-;;;;;;;;/m00......../s1.

What are the key properties of 5-bromo-2-iodobenzonitrile;methane;methyl (3S)-3-[(2S)-2-[6-[3-cyano-4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl (3S)-4-methyl-3-[(2S)-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]pentanoate;palladium;tetrakis(triphenylphosphane)?

5-bromo-2-iodobenzonitrile;methane;methyl (3S)-3-[(2S)-2-[6-[3-cyano-4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl (3S)-4-methyl-3-[(2S)-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]pentanoate;palladium;tetrakis(triphenylphosphane) has a molecular weight of 2750.93 g/mol, XLogP of 28.98, 30 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-2-iodobenzonitrile;methane;methyl (3S)-3-[(2S)-2-[6-[3-cyano-4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl (3S)-4-methyl-3-[(2S)-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]pentanoate;palladium;tetrakis(triphenylphosphane) is sourced from PubChem (CID 157083077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).