lithium;dipotassium;[3-(aminomethyl)-2-fluorophenyl]boronic acid;2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid;dichloropalladium;ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[7-iodo-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;hydride;methane;oxido formate;bis(triphenylphosphane);hydroxide;hydrochloride

C120H120BCl3F3IK2LiN3O21P2Pd — CID 162196591

About lithium;dipotassium;[3-(aminomethyl)-2-fluorophenyl]boronic acid;2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid;dichloropalladium;ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[7-iodo-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;hydride;methane;oxido formate;bis(triphenylphosphane);hydroxide;hydrochloride

lithium;dipotassium;[3-(aminomethyl)-2-fluorophenyl]boronic acid;2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid;dichloropalladium;ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[7-iodo-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;hydride;methane;oxido formate;bis(triphenylphosphane);hydroxide;hydrochloride (PubChem CID 162196591) has the molecular formula C120H120BCl3F3IK2LiN3O21P2Pd and a molecular weight of 2494.85 g/mol. Its IUPAC name is lithium;dipotassium;[3-(aminomethyl)-2-fluorophenyl]boronic acid;2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid;dichloropalladium;ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[7-iodo-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;hydride;methane;oxido formate;bis(triphenylphosphane);hydroxide;hydrochloride.

Molecular Properties

• Compound Name: lithium;dipotassium;[3-(aminomethyl)-2-fluorophenyl]boronic acid;2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid;dichloropalladium;ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[7-iodo-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;hydride;methane;oxido formate;bis(triphenylphosphane);hydroxide;hydrochloride
• PubChem CID: 162196591
• Molecular Formula: C120H120BCl3F3IK2LiN3O21P2Pd
• Molecular Weight: 2494.85 g/mol
• Exact Mass: 2491.45
• IUPAC Name: lithium;dipotassium;[3-(aminomethyl)-2-fluorophenyl]boronic acid;2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid;dichloropalladium;ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[7-iodo-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;hydride;methane;oxido formate;bis(triphenylphosphane);hydroxide;hydrochloride
• SMILES: C.CCOC(=O)Cc1ccccc1OCc1cc(-c2cccc(CN)c2F)c2oc(COC)cc2c1.CCOC(=O)Cc1ccccc1OCc1cc(I)c2oc(COC)cc2c1.COCc1cc2cc(COc3ccccc3CC(=O)O)cc(-c3cccc(CN)c3F)c2o1.Cl.Cl[Pd]Cl.NCc1cccc(B(O)O)c1F.O=CO[O-].[H-].[K+].[K+].[Li+].[OH-].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C28H28FNO5.C26H24FNO5.C21H21IO5.2C18H15P.C7H9BFNO2.CH2O3.CH4.3ClH.2K.Li.H2O.Pd.H/c1-3-33-26(31)14-19-7-4-5-10-25(19)34-16-18-11-21-13-22(17-32-2)35-28(21)24(12-18)23-9-6-8-20(15-30)27(23)29;1-31-15-20-11-19-9-16(14-32-23-8-3-2-5-17(23)12-24(29)30)10-22(26(19)33-20)21-7-4-6-18(13-28)25(21)27;1-3-25-20(23)11-15-6-4-5-7-19(15)26-12-14-8-16-10-17(13-24-2)27-21(16)18(22)9-14;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;9-7-5(4-10)2-1-3-6(7)8(11)12;2-1-4-3;;;;;;;;;;/h4-13H,3,14-17,30H2,1-2H3;2-11H,12-15,28H2,1H3,(H,29,30);4-10H,3,11-13H2,1-2H3;2*1-15H;1-3,11-12H,4,10H2;1,3H;1H4;3*1H;;;;1H2;;/q;;;;;;;;;;;3*+1;;+2;-1/p-4
• InChIKey: NVBRDWKJUXGGNQ-UHFFFAOYSA-J
• XLogP: 13.12
• TPSA: 382.58 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 23
• Rotatable Bonds: 36
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2494.85
LogP ≤ 5	13.12
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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 lithium;dipotassium;[3-(aminomethyl)-2-fluorophenyl]boronic acid;2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid;dichloropalladium;ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[7-iodo-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;hydride;methane;oxido formate;bis(triphenylphosphane);hydroxide;hydrochloride?

The IUPAC name of lithium;dipotassium;[3-(aminomethyl)-2-fluorophenyl]boronic acid;2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid;dichloropalladium;ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[7-iodo-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;hydride;methane;oxido formate;bis(triphenylphosphane);hydroxide;hydrochloride (CID 162196591) is lithium;dipotassium;[3-(aminomethyl)-2-fluorophenyl]boronic acid;2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid;dichloropalladium;ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[7-iodo-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;hydride;methane;oxido formate;bis(triphenylphosphane);hydroxide;hydrochloride.

What is the SMILES notation for lithium;dipotassium;[3-(aminomethyl)-2-fluorophenyl]boronic acid;2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid;dichloropalladium;ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[7-iodo-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;hydride;methane;oxido formate;bis(triphenylphosphane);hydroxide;hydrochloride?

The canonical SMILES for lithium;dipotassium;[3-(aminomethyl)-2-fluorophenyl]boronic acid;2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid;dichloropalladium;ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[7-iodo-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;hydride;methane;oxido formate;bis(triphenylphosphane);hydroxide;hydrochloride is C.CCOC(=O)Cc1ccccc1OCc1cc(-c2cccc(CN)c2F)c2oc(COC)cc2c1.CCOC(=O)Cc1ccccc1OCc1cc(I)c2oc(COC)cc2c1.COCc1cc2cc(COc3ccccc3CC(=O)O)cc(-c3cccc(CN)c3F)c2o1.Cl.Cl[Pd]Cl.NCc1cccc(B(O)O)c1F.O=CO[O-].[H-].[K+].[K+].[Li+].[OH-].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of lithium;dipotassium;[3-(aminomethyl)-2-fluorophenyl]boronic acid;2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid;dichloropalladium;ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[7-iodo-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;hydride;methane;oxido formate;bis(triphenylphosphane);hydroxide;hydrochloride?

The InChIKey is NVBRDWKJUXGGNQ-UHFFFAOYSA-J. The full InChI is InChI=1S/C28H28FNO5.C26H24FNO5.C21H21IO5.2C18H15P.C7H9BFNO2.CH2O3.CH4.3ClH.2K.Li.H2O.Pd.H/c1-3-33-26(31)14-19-7-4-5-10-25(19)34-16-18-11-21-13-22(17-32-2)35-28(21)24(12-18)23-9-6-8-20(15-30)27(23)29;1-31-15-20-11-19-9-16(14-32-23-8-3-2-5-17(23)12-24(29)30)10-22(26(19)33-20)21-7-4-6-18(13-28)25(21)27;1-3-25-20(23)11-15-6-4-5-7-19(15)26-12-14-8-16-10-17(13-24-2)27-21(16)18(22)9-14;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;9-7-5(4-10)2-1-3-6(7)8(11)12;2-1-4-3;;;;;;;;;;/h4-13H,3,14-17,30H2,1-2H3;2-11H,12-15,28H2,1H3,(H,29,30);4-10H,3,11-13H2,1-2H3;2*1-15H;1-3,11-12H,4,10H2;1,3H;1H4;3*1H;;;;1H2;;/q;;;;;;;;;;;3*+1;;+2;-1/p-4.

What are the key properties of lithium;dipotassium;[3-(aminomethyl)-2-fluorophenyl]boronic acid;2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid;dichloropalladium;ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[7-iodo-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;hydride;methane;oxido formate;bis(triphenylphosphane);hydroxide;hydrochloride?

lithium;dipotassium;[3-(aminomethyl)-2-fluorophenyl]boronic acid;2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid;dichloropalladium;ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[7-iodo-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;hydride;methane;oxido formate;bis(triphenylphosphane);hydroxide;hydrochloride has a molecular weight of 2494.85 g/mol, XLogP of 13.12, 36 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;dipotassium;[3-(aminomethyl)-2-fluorophenyl]boronic acid;2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid;dichloropalladium;ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[7-iodo-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;hydride;methane;oxido formate;bis(triphenylphosphane);hydroxide;hydrochloride is sourced from PubChem (CID 162196591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).