sodium;1-bromo-4-chlorobenzene;tert-butyl 4-(4-chlorophenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-(4-chlorophenyl)piperazine;3-[4-(4-chlorophenyl)piperazin-1-yl]-2-phenylquinoxaline-6-carboxylic acid;deuterioethane;methane;methyl 3-[4-(4-chlorophenyl)piperazin-1-yl]-2-phenylquinoxaline-6-carboxylate;2,2,2-trifluoroacetaldehyde;hydroxide

C99H124BrCl5F3N14NaO10 — CID 160862122

About sodium;1-bromo-4-chlorobenzene;tert-butyl 4-(4-chlorophenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-(4-chlorophenyl)piperazine;3-[4-(4-chlorophenyl)piperazin-1-yl]-2-phenylquinoxaline-6-carboxylic acid;deuterioethane;methane;methyl 3-[4-(4-chlorophenyl)piperazin-1-yl]-2-phenylquinoxaline-6-carboxylate;2,2,2-trifluoroacetaldehyde;hydroxide

sodium;1-bromo-4-chlorobenzene;tert-butyl 4-(4-chlorophenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-(4-chlorophenyl)piperazine;3-[4-(4-chlorophenyl)piperazin-1-yl]-2-phenylquinoxaline-6-carboxylic acid;deuterioethane;methane;methyl 3-[4-(4-chlorophenyl)piperazin-1-yl]-2-phenylquinoxaline-6-carboxylate;2,2,2-trifluoroacetaldehyde;hydroxide (PubChem CID 160862122) has the molecular formula C99H124BrCl5F3N14NaO10 and a molecular weight of 2008.33 g/mol. Its IUPAC name is sodium;1-bromo-4-chlorobenzene;tert-butyl 4-(4-chlorophenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-(4-chlorophenyl)piperazine;3-[4-(4-chlorophenyl)piperazin-1-yl]-2-phenylquinoxaline-6-carboxylic acid;deuterioethane;methane;methyl 3-[4-(4-chlorophenyl)piperazin-1-yl]-2-phenylquinoxaline-6-carboxylate;2,2,2-trifluoroacetaldehyde;hydroxide.

Molecular Properties

• Compound Name: sodium;1-bromo-4-chlorobenzene;tert-butyl 4-(4-chlorophenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-(4-chlorophenyl)piperazine;3-[4-(4-chlorophenyl)piperazin-1-yl]-2-phenylquinoxaline-6-carboxylic acid;deuterioethane;methane;methyl 3-[4-(4-chlorophenyl)piperazin-1-yl]-2-phenylquinoxaline-6-carboxylate;2,2,2-trifluoroacetaldehyde;hydroxide
• PubChem CID: 160862122
• Molecular Formula: C99H124BrCl5F3N14NaO10
• Molecular Weight: 2008.33 g/mol
• Exact Mass: 2003.72
• IUPAC Name: sodium;1-bromo-4-chlorobenzene;tert-butyl 4-(4-chlorophenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-(4-chlorophenyl)piperazine;3-[4-(4-chlorophenyl)piperazin-1-yl]-2-phenylquinoxaline-6-carboxylic acid;deuterioethane;methane;methyl 3-[4-(4-chlorophenyl)piperazin-1-yl]-2-phenylquinoxaline-6-carboxylate;2,2,2-trifluoroacetaldehyde;hydroxide
• SMILES: C.C.C.C.CC(C)(C)OC(=O)N1CCN(c2ccc(Cl)cc2)CC1.CC(C)(C)OC(=O)N1CCNCC1.COC(=O)c1ccc2nc(-c3ccccc3)c(N3CCN(c4ccc(Cl)cc4)CC3)nc2c1.Clc1ccc(Br)cc1.Clc1ccc(N2CCNCC2)cc1.O=C(O)c1ccc2nc(-c3ccccc3)c(N3CCN(c4ccc(Cl)cc4)CC3)nc2c1.O=CC(F)(F)F.[2H]CC.[Na+].[OH-]
• InChI: InChI=1S/C26H23ClN4O2.C25H21ClN4O2.C15H21ClN2O2.C10H13ClN2.C9H18N2O2.C6H4BrCl.C2HF3O.C2H6.4CH4.Na.H2O/c1-33-26(32)19-7-12-22-23(17-19)29-25(24(28-22)18-5-3-2-4-6-18)31-15-13-30(14-16-31)21-10-8-20(27)9-11-21;26-19-7-9-20(10-8-19)29-12-14-30(15-13-29)24-23(17-4-2-1-3-5-17)27-21-11-6-18(25(31)32)16-22(21)28-24;1-15(2,3)20-14(19)18-10-8-17(9-11-18)13-6-4-12(16)5-7-13;11-9-1-3-10(4-2-9)13-7-5-12-6-8-13;1-9(2,3)13-8(12)11-6-4-10-5-7-11;7-5-1-3-6(8)4-2-5;3-2(4,5)1-6;1-2;;;;;;/h2-12,17H,13-16H2,1H3;1-11,16H,12-15H2,(H,31,32);4-7H,8-11H2,1-3H3;1-4,12H,5-8H2;10H,4-7H2,1-3H3;1-4H;1H;1-2H3;4*1H4;;1H2/q;;;;;;;;;;;;+1;/p-1/i;;;;;;;1D
• InChIKey: SKPXHZJTFQGLLV-AGKZLUNBSA-M
• XLogP: 20.26
• TPSA: 264.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 10
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2008.33
LogP ≤ 5	20.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium;1-bromo-4-chlorobenzene;tert-butyl 4-(4-chlorophenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-(4-chlorophenyl)piperazine;3-[4-(4-chlorophenyl)piperazin-1-yl]-2-phenylquinoxaline-6-carboxylic acid;deuterioethane;methane;methyl 3-[4-(4-chlorophenyl)piperazin-1-yl]-2-phenylquinoxaline-6-carboxylate;2,2,2-trifluoroacetaldehyde;hydroxide?

The IUPAC name of sodium;1-bromo-4-chlorobenzene;tert-butyl 4-(4-chlorophenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-(4-chlorophenyl)piperazine;3-[4-(4-chlorophenyl)piperazin-1-yl]-2-phenylquinoxaline-6-carboxylic acid;deuterioethane;methane;methyl 3-[4-(4-chlorophenyl)piperazin-1-yl]-2-phenylquinoxaline-6-carboxylate;2,2,2-trifluoroacetaldehyde;hydroxide (CID 160862122) is sodium;1-bromo-4-chlorobenzene;tert-butyl 4-(4-chlorophenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-(4-chlorophenyl)piperazine;3-[4-(4-chlorophenyl)piperazin-1-yl]-2-phenylquinoxaline-6-carboxylic acid;deuterioethane;methane;methyl 3-[4-(4-chlorophenyl)piperazin-1-yl]-2-phenylquinoxaline-6-carboxylate;2,2,2-trifluoroacetaldehyde;hydroxide.

What is the SMILES notation for sodium;1-bromo-4-chlorobenzene;tert-butyl 4-(4-chlorophenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-(4-chlorophenyl)piperazine;3-[4-(4-chlorophenyl)piperazin-1-yl]-2-phenylquinoxaline-6-carboxylic acid;deuterioethane;methane;methyl 3-[4-(4-chlorophenyl)piperazin-1-yl]-2-phenylquinoxaline-6-carboxylate;2,2,2-trifluoroacetaldehyde;hydroxide?

The canonical SMILES for sodium;1-bromo-4-chlorobenzene;tert-butyl 4-(4-chlorophenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-(4-chlorophenyl)piperazine;3-[4-(4-chlorophenyl)piperazin-1-yl]-2-phenylquinoxaline-6-carboxylic acid;deuterioethane;methane;methyl 3-[4-(4-chlorophenyl)piperazin-1-yl]-2-phenylquinoxaline-6-carboxylate;2,2,2-trifluoroacetaldehyde;hydroxide is C.C.C.C.CC(C)(C)OC(=O)N1CCN(c2ccc(Cl)cc2)CC1.CC(C)(C)OC(=O)N1CCNCC1.COC(=O)c1ccc2nc(-c3ccccc3)c(N3CCN(c4ccc(Cl)cc4)CC3)nc2c1.Clc1ccc(Br)cc1.Clc1ccc(N2CCNCC2)cc1.O=C(O)c1ccc2nc(-c3ccccc3)c(N3CCN(c4ccc(Cl)cc4)CC3)nc2c1.O=CC(F)(F)F.[2H]CC.[Na+].[OH-].

What is the InChIKey of sodium;1-bromo-4-chlorobenzene;tert-butyl 4-(4-chlorophenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-(4-chlorophenyl)piperazine;3-[4-(4-chlorophenyl)piperazin-1-yl]-2-phenylquinoxaline-6-carboxylic acid;deuterioethane;methane;methyl 3-[4-(4-chlorophenyl)piperazin-1-yl]-2-phenylquinoxaline-6-carboxylate;2,2,2-trifluoroacetaldehyde;hydroxide?

The InChIKey is SKPXHZJTFQGLLV-AGKZLUNBSA-M. The full InChI is InChI=1S/C26H23ClN4O2.C25H21ClN4O2.C15H21ClN2O2.C10H13ClN2.C9H18N2O2.C6H4BrCl.C2HF3O.C2H6.4CH4.Na.H2O/c1-33-26(32)19-7-12-22-23(17-19)29-25(24(28-22)18-5-3-2-4-6-18)31-15-13-30(14-16-31)21-10-8-20(27)9-11-21;26-19-7-9-20(10-8-19)29-12-14-30(15-13-29)24-23(17-4-2-1-3-5-17)27-21-11-6-18(25(31)32)16-22(21)28-24;1-15(2,3)20-14(19)18-10-8-17(9-11-18)13-6-4-12(16)5-7-13;11-9-1-3-10(4-2-9)13-7-5-12-6-8-13;1-9(2,3)13-8(12)11-6-4-10-5-7-11;7-5-1-3-6(8)4-2-5;3-2(4,5)1-6;1-2;;;;;;/h2-12,17H,13-16H2,1H3;1-11,16H,12-15H2,(H,31,32);4-7H,8-11H2,1-3H3;1-4,12H,5-8H2;10H,4-7H2,1-3H3;1-4H;1H;1-2H3;4*1H4;;1H2/q;;;;;;;;;;;;+1;/p-1/i;;;;;;;1D;;;;;;.

What are the key properties of sodium;1-bromo-4-chlorobenzene;tert-butyl 4-(4-chlorophenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-(4-chlorophenyl)piperazine;3-[4-(4-chlorophenyl)piperazin-1-yl]-2-phenylquinoxaline-6-carboxylic acid;deuterioethane;methane;methyl 3-[4-(4-chlorophenyl)piperazin-1-yl]-2-phenylquinoxaline-6-carboxylate;2,2,2-trifluoroacetaldehyde;hydroxide?

sodium;1-bromo-4-chlorobenzene;tert-butyl 4-(4-chlorophenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-(4-chlorophenyl)piperazine;3-[4-(4-chlorophenyl)piperazin-1-yl]-2-phenylquinoxaline-6-carboxylic acid;deuterioethane;methane;methyl 3-[4-(4-chlorophenyl)piperazin-1-yl]-2-phenylquinoxaline-6-carboxylate;2,2,2-trifluoroacetaldehyde;hydroxide has a molecular weight of 2008.33 g/mol, XLogP of 20.26, 10 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;1-bromo-4-chlorobenzene;tert-butyl 4-(4-chlorophenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-(4-chlorophenyl)piperazine;3-[4-(4-chlorophenyl)piperazin-1-yl]-2-phenylquinoxaline-6-carboxylic acid;deuterioethane;methane;methyl 3-[4-(4-chlorophenyl)piperazin-1-yl]-2-phenylquinoxaline-6-carboxylate;2,2,2-trifluoroacetaldehyde;hydroxide is sourced from PubChem (CID 160862122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).