lithium;disodium;acetic acid;6-amino-4-bromo-3-chloro-2-fluorobenzoic acid;2-amino-4-bromo-6-fluorobenzoic acid;7-bromo-6-chloro-5-fluoro-3H-quinazolin-4-one;tert-butyl 4-(7-bromo-6-chloro-5-fluoroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;deuterio(fluoro)methane;ethanol;(2-fluoro-6-methoxyphenyl)boronic acid;hydride;methane;methanimidamide;methyl 6-amino-4-bromo-3-chloro-2-fluorobenzoate;methyl 2-amino-4-bromo-6-fluorobenzoate;oxido formate;palladium;propan-2-ol;tetrakis(triphenylphosphane);hydroxide

C155H166BBr6Cl4F8LiN14Na2O24P4Pd — CID 159018604

About lithium;disodium;acetic acid;6-amino-4-bromo-3-chloro-2-fluorobenzoic acid;2-amino-4-bromo-6-fluorobenzoic acid;7-bromo-6-chloro-5-fluoro-3H-quinazolin-4-one;tert-butyl 4-(7-bromo-6-chloro-5-fluoroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;deuterio(fluoro)methane;ethanol;(2-fluoro-6-methoxyphenyl)boronic acid;hydride;methane;methanimidamide;methyl 6-amino-4-bromo-3-chloro-2-fluorobenzoate;methyl 2-amino-4-bromo-6-fluorobenzoate;oxido formate;palladium;propan-2-ol;tetrakis(triphenylphosphane);hydroxide

lithium;disodium;acetic acid;6-amino-4-bromo-3-chloro-2-fluorobenzoic acid;2-amino-4-bromo-6-fluorobenzoic acid;7-bromo-6-chloro-5-fluoro-3H-quinazolin-4-one;tert-butyl 4-(7-bromo-6-chloro-5-fluoroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;deuterio(fluoro)methane;ethanol;(2-fluoro-6-methoxyphenyl)boronic acid;hydride;methane;methanimidamide;methyl 6-amino-4-bromo-3-chloro-2-fluorobenzoate;methyl 2-amino-4-bromo-6-fluorobenzoate;oxido formate;palladium;propan-2-ol;tetrakis(triphenylphosphane);hydroxide (PubChem CID 159018604) has the molecular formula C155H166BBr6Cl4F8LiN14Na2O24P4Pd and a molecular weight of 3677.38 g/mol. Its IUPAC name is lithium;disodium;acetic acid;6-amino-4-bromo-3-chloro-2-fluorobenzoic acid;2-amino-4-bromo-6-fluorobenzoic acid;7-bromo-6-chloro-5-fluoro-3H-quinazolin-4-one;tert-butyl 4-(7-bromo-6-chloro-5-fluoroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;deuterio(fluoro)methane;ethanol;(2-fluoro-6-methoxyphenyl)boronic acid;hydride;methane;methanimidamide;methyl 6-amino-4-bromo-3-chloro-2-fluorobenzoate;methyl 2-amino-4-bromo-6-fluorobenzoate;oxido formate;palladium;propan-2-ol;tetrakis(triphenylphosphane);hydroxide.

Molecular Properties

• Compound Name: lithium;disodium;acetic acid;6-amino-4-bromo-3-chloro-2-fluorobenzoic acid;2-amino-4-bromo-6-fluorobenzoic acid;7-bromo-6-chloro-5-fluoro-3H-quinazolin-4-one;tert-butyl 4-(7-bromo-6-chloro-5-fluoroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;deuterio(fluoro)methane;ethanol;(2-fluoro-6-methoxyphenyl)boronic acid;hydride;methane;methanimidamide;methyl 6-amino-4-bromo-3-chloro-2-fluorobenzoate;methyl 2-amino-4-bromo-6-fluorobenzoate;oxido formate;palladium;propan-2-ol;tetrakis(triphenylphosphane);hydroxide
• PubChem CID: 159018604
• Molecular Formula: C155H166BBr6Cl4F8LiN14Na2O24P4Pd
• Molecular Weight: 3677.38 g/mol
• Exact Mass: 3667.40
• IUPAC Name: lithium;disodium;acetic acid;6-amino-4-bromo-3-chloro-2-fluorobenzoic acid;2-amino-4-bromo-6-fluorobenzoic acid;7-bromo-6-chloro-5-fluoro-3H-quinazolin-4-one;tert-butyl 4-(7-bromo-6-chloro-5-fluoroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;deuterio(fluoro)methane;ethanol;(2-fluoro-6-methoxyphenyl)boronic acid;hydride;methane;methanimidamide;methyl 6-amino-4-bromo-3-chloro-2-fluorobenzoate;methyl 2-amino-4-bromo-6-fluorobenzoate;oxido formate;palladium;propan-2-ol;tetrakis(triphenylphosphane);hydroxide
• SMILES: C.C.CC(=O)O.CC(C)(C)OC(=O)N1CCN(c2ncnc3cc(Br)c(Cl)c(F)c23)CC1.CC(C)(C)OC(=O)N1CCNCC1.CC(C)O.CCO.COC(=O)c1c(N)cc(Br)c(Cl)c1F.COC(=O)c1c(N)cc(Br)cc1F.COc1cccc(F)c1B(O)O.Nc1cc(Br)c(Cl)c(F)c1C(=O)O.Nc1cc(Br)cc(F)c1C(=O)O.O=CO[O-].O=c1[nH]cnc2cc(Br)c(Cl)c(F)c12.[2H]CF.[H-].[H]/N=C/N.[Li+].[Na+].[Na+].[OH-].[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/4C18H15P.C17H19BrClFN4O2.C9H18N2O2.C8H3BrClFN2O.C8H6BrClFNO2.C8H7BrFNO2.C7H8BFO3.C7H4BrClFNO2.C7H5BrFNO2.C3H8O.C2H4O2.C2H6O.CH3F.CH4N2.CH2O3.2CH4.Li.2Na.H2O.Pd.H/c4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-17(2,3)26-16(25)24-6-4-23(5-7-24)15-12-11(21-9-22-15)8-10(18)13(19)14(12)20;1-9(2,3)13-8(12)11-6-4-10-5-7-11;9-3-1-4-5(7(11)6(3)10)8(14)13-2-12-4;1-14-8(13)5-4(12)2-3(9)6(10)7(5)11;1-13-8(12)7-5(10)2-4(9)3-6(7)11;1-12-6-4-2-3-5(9)7(6)8(10)11;8-2-1-3(11)4(7(12)13)6(10)5(2)9;8-3-1-4(9)6(7(11)12)5(10)2-3;1-3(2)4;1-2(3)4;1-2-3;1-2;2-1-3;2-1-4-3;;;;;;;;/h4*1-15H;8-9H,4-7H2,1-3H3;10H,4-7H2,1-3H3;1-2H,(H,12,13,14);2H,12H2,1H3;2-3H,11H2,1H3;2-4,10-11H,1H3;1H,11H2,(H,12,13);1-2H,10H2,(H,11,12);3-4H,1-2H3;1H3,(H,3,4);3H,2H2,1H3;1H3;1H,(H3,2,3);1,3H;2*1H4;;;;1H2;;/q;;;;;;;;;;;;;;;;;;;;3*+1;;;-1/p-2/i;;;;;;;;;;;;;;;1D
• InChIKey: OVRPNAQYVQWVIJ-XGQGXONGSA-L
• XLogP: 21.06
• TPSA: 633.84 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 31
• Rotatable Bonds: 20
• Heavy Atoms: 220
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3677.38
LogP ≤ 5	21.06
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;disodium;acetic acid;6-amino-4-bromo-3-chloro-2-fluorobenzoic acid;2-amino-4-bromo-6-fluorobenzoic acid;7-bromo-6-chloro-5-fluoro-3H-quinazolin-4-one;tert-butyl 4-(7-bromo-6-chloro-5-fluoroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;deuterio(fluoro)methane;ethanol;(2-fluoro-6-methoxyphenyl)boronic acid;hydride;methane;methanimidamide;methyl 6-amino-4-bromo-3-chloro-2-fluorobenzoate;methyl 2-amino-4-bromo-6-fluorobenzoate;oxido formate;palladium;propan-2-ol;tetrakis(triphenylphosphane);hydroxide?

The IUPAC name of lithium;disodium;acetic acid;6-amino-4-bromo-3-chloro-2-fluorobenzoic acid;2-amino-4-bromo-6-fluorobenzoic acid;7-bromo-6-chloro-5-fluoro-3H-quinazolin-4-one;tert-butyl 4-(7-bromo-6-chloro-5-fluoroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;deuterio(fluoro)methane;ethanol;(2-fluoro-6-methoxyphenyl)boronic acid;hydride;methane;methanimidamide;methyl 6-amino-4-bromo-3-chloro-2-fluorobenzoate;methyl 2-amino-4-bromo-6-fluorobenzoate;oxido formate;palladium;propan-2-ol;tetrakis(triphenylphosphane);hydroxide (CID 159018604) is lithium;disodium;acetic acid;6-amino-4-bromo-3-chloro-2-fluorobenzoic acid;2-amino-4-bromo-6-fluorobenzoic acid;7-bromo-6-chloro-5-fluoro-3H-quinazolin-4-one;tert-butyl 4-(7-bromo-6-chloro-5-fluoroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;deuterio(fluoro)methane;ethanol;(2-fluoro-6-methoxyphenyl)boronic acid;hydride;methane;methanimidamide;methyl 6-amino-4-bromo-3-chloro-2-fluorobenzoate;methyl 2-amino-4-bromo-6-fluorobenzoate;oxido formate;palladium;propan-2-ol;tetrakis(triphenylphosphane);hydroxide.

What is the SMILES notation for lithium;disodium;acetic acid;6-amino-4-bromo-3-chloro-2-fluorobenzoic acid;2-amino-4-bromo-6-fluorobenzoic acid;7-bromo-6-chloro-5-fluoro-3H-quinazolin-4-one;tert-butyl 4-(7-bromo-6-chloro-5-fluoroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;deuterio(fluoro)methane;ethanol;(2-fluoro-6-methoxyphenyl)boronic acid;hydride;methane;methanimidamide;methyl 6-amino-4-bromo-3-chloro-2-fluorobenzoate;methyl 2-amino-4-bromo-6-fluorobenzoate;oxido formate;palladium;propan-2-ol;tetrakis(triphenylphosphane);hydroxide?

The canonical SMILES for lithium;disodium;acetic acid;6-amino-4-bromo-3-chloro-2-fluorobenzoic acid;2-amino-4-bromo-6-fluorobenzoic acid;7-bromo-6-chloro-5-fluoro-3H-quinazolin-4-one;tert-butyl 4-(7-bromo-6-chloro-5-fluoroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;deuterio(fluoro)methane;ethanol;(2-fluoro-6-methoxyphenyl)boronic acid;hydride;methane;methanimidamide;methyl 6-amino-4-bromo-3-chloro-2-fluorobenzoate;methyl 2-amino-4-bromo-6-fluorobenzoate;oxido formate;palladium;propan-2-ol;tetrakis(triphenylphosphane);hydroxide is C.C.CC(=O)O.CC(C)(C)OC(=O)N1CCN(c2ncnc3cc(Br)c(Cl)c(F)c23)CC1.CC(C)(C)OC(=O)N1CCNCC1.CC(C)O.CCO.COC(=O)c1c(N)cc(Br)c(Cl)c1F.COC(=O)c1c(N)cc(Br)cc1F.COc1cccc(F)c1B(O)O.Nc1cc(Br)c(Cl)c(F)c1C(=O)O.Nc1cc(Br)cc(F)c1C(=O)O.O=CO[O-].O=c1[nH]cnc2cc(Br)c(Cl)c(F)c12.[2H]CF.[H-].[H]/N=C/N.[Li+].[Na+].[Na+].[OH-].[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 lithium;disodium;acetic acid;6-amino-4-bromo-3-chloro-2-fluorobenzoic acid;2-amino-4-bromo-6-fluorobenzoic acid;7-bromo-6-chloro-5-fluoro-3H-quinazolin-4-one;tert-butyl 4-(7-bromo-6-chloro-5-fluoroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;deuterio(fluoro)methane;ethanol;(2-fluoro-6-methoxyphenyl)boronic acid;hydride;methane;methanimidamide;methyl 6-amino-4-bromo-3-chloro-2-fluorobenzoate;methyl 2-amino-4-bromo-6-fluorobenzoate;oxido formate;palladium;propan-2-ol;tetrakis(triphenylphosphane);hydroxide?

The InChIKey is OVRPNAQYVQWVIJ-XGQGXONGSA-L. The full InChI is InChI=1S/4C18H15P.C17H19BrClFN4O2.C9H18N2O2.C8H3BrClFN2O.C8H6BrClFNO2.C8H7BrFNO2.C7H8BFO3.C7H4BrClFNO2.C7H5BrFNO2.C3H8O.C2H4O2.C2H6O.CH3F.CH4N2.CH2O3.2CH4.Li.2Na.H2O.Pd.H/c4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-17(2,3)26-16(25)24-6-4-23(5-7-24)15-12-11(21-9-22-15)8-10(18)13(19)14(12)20;1-9(2,3)13-8(12)11-6-4-10-5-7-11;9-3-1-4-5(7(11)6(3)10)8(14)13-2-12-4;1-14-8(13)5-4(12)2-3(9)6(10)7(5)11;1-13-8(12)7-5(10)2-4(9)3-6(7)11;1-12-6-4-2-3-5(9)7(6)8(10)11;8-2-1-3(11)4(7(12)13)6(10)5(2)9;8-3-1-4(9)6(7(11)12)5(10)2-3;1-3(2)4;1-2(3)4;1-2-3;1-2;2-1-3;2-1-4-3;;;;;;;;/h4*1-15H;8-9H,4-7H2,1-3H3;10H,4-7H2,1-3H3;1-2H,(H,12,13,14);2H,12H2,1H3;2-3H,11H2,1H3;2-4,10-11H,1H3;1H,11H2,(H,12,13);1-2H,10H2,(H,11,12);3-4H,1-2H3;1H3,(H,3,4);3H,2H2,1H3;1H3;1H,(H3,2,3);1,3H;2*1H4;;;;1H2;;/q;;;;;;;;;;;;;;;;;;;;3*+1;;;-1/p-2/i;;;;;;;;;;;;;;;1D;;;;;;;;;;.

What are the key properties of lithium;disodium;acetic acid;6-amino-4-bromo-3-chloro-2-fluorobenzoic acid;2-amino-4-bromo-6-fluorobenzoic acid;7-bromo-6-chloro-5-fluoro-3H-quinazolin-4-one;tert-butyl 4-(7-bromo-6-chloro-5-fluoroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;deuterio(fluoro)methane;ethanol;(2-fluoro-6-methoxyphenyl)boronic acid;hydride;methane;methanimidamide;methyl 6-amino-4-bromo-3-chloro-2-fluorobenzoate;methyl 2-amino-4-bromo-6-fluorobenzoate;oxido formate;palladium;propan-2-ol;tetrakis(triphenylphosphane);hydroxide?

lithium;disodium;acetic acid;6-amino-4-bromo-3-chloro-2-fluorobenzoic acid;2-amino-4-bromo-6-fluorobenzoic acid;7-bromo-6-chloro-5-fluoro-3H-quinazolin-4-one;tert-butyl 4-(7-bromo-6-chloro-5-fluoroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;deuterio(fluoro)methane;ethanol;(2-fluoro-6-methoxyphenyl)boronic acid;hydride;methane;methanimidamide;methyl 6-amino-4-bromo-3-chloro-2-fluorobenzoate;methyl 2-amino-4-bromo-6-fluorobenzoate;oxido formate;palladium;propan-2-ol;tetrakis(triphenylphosphane);hydroxide has a molecular weight of 3677.38 g/mol, XLogP of 21.06, 20 rotatable bonds, 15 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;disodium;acetic acid;6-amino-4-bromo-3-chloro-2-fluorobenzoic acid;2-amino-4-bromo-6-fluorobenzoic acid;7-bromo-6-chloro-5-fluoro-3H-quinazolin-4-one;tert-butyl 4-(7-bromo-6-chloro-5-fluoroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;deuterio(fluoro)methane;ethanol;(2-fluoro-6-methoxyphenyl)boronic acid;hydride;methane;methanimidamide;methyl 6-amino-4-bromo-3-chloro-2-fluorobenzoate;methyl 2-amino-4-bromo-6-fluorobenzoate;oxido formate;palladium;propan-2-ol;tetrakis(triphenylphosphane);hydroxide is sourced from PubChem (CID 159018604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).