dipotassium;(2R)-2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(4-isocyanophenyl)piperazine;(2R)-2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)piperazine;1-fluoro-4-isocyanobenzene;hydride;oxido formate

C47H39Cl6FK2N6O3 — CID 161382120

About dipotassium;(2R)-2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(4-isocyanophenyl)piperazine;(2R)-2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)piperazine;1-fluoro-4-isocyanobenzene;hydride;oxido formate

dipotassium;(2R)-2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(4-isocyanophenyl)piperazine;(2R)-2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)piperazine;1-fluoro-4-isocyanobenzene;hydride;oxido formate (PubChem CID 161382120) has the molecular formula C47H39Cl6FK2N6O3 and a molecular weight of 1045.78 g/mol. Its IUPAC name is dipotassium;(2R)-2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(4-isocyanophenyl)piperazine;(2R)-2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)piperazine;1-fluoro-4-isocyanobenzene;hydride;oxido formate.

Molecular Properties

• Compound Name: dipotassium;(2R)-2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(4-isocyanophenyl)piperazine;(2R)-2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)piperazine;1-fluoro-4-isocyanobenzene;hydride;oxido formate
• PubChem CID: 161382120
• Molecular Formula: C47H39Cl6FK2N6O3
• Molecular Weight: 1045.78 g/mol
• Exact Mass: 1042.05
• IUPAC Name: dipotassium;(2R)-2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(4-isocyanophenyl)piperazine;(2R)-2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)piperazine;1-fluoro-4-isocyanobenzene;hydride;oxido formate
• SMILES: Clc1ccc([C@@H]2CNCCN2c2ccc(Cl)cc2Cl)cc1.O=CO[O-].[C-]#[N+]c1ccc(F)cc1.[C-]#[N+]c1ccc(N2CCN(c3ccc(Cl)cc3Cl)[C@H](c3ccc(Cl)cc3)C2)cc1.[H-].[K+].[K+]
• InChI: InChI=1S/C23H18Cl3N3.C16H15Cl3N2.C7H4FN.CH2O3.2K.H/c1-27-19-7-9-20(10-8-19)28-12-13-29(22-11-6-18(25)14-21(22)26)23(15-28)16-2-4-17(24)5-3-16;17-12-3-1-11(2-4-12)16-10-20-7-8-21(16)15-6-5-13(18)9-14(15)19;1-9-7-4-2-6(8)3-5-7;2-1-4-3;;;/h2-11,14,23H,12-13,15H2;1-6,9,16,20H,7-8,10H2;2-5H;1,3H;;;/q;;;;2*+1;-1/p-1/t23-;16-;;;;;/m00...../s1
• InChIKey: ABFXQYNGGSDRAF-USULMJSOSA-M
• XLogP: 6.99
• TPSA: 79.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1045.78
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', '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;(2R)-2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(4-isocyanophenyl)piperazine;(2R)-2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)piperazine;1-fluoro-4-isocyanobenzene;hydride;oxido formate?

The IUPAC name of dipotassium;(2R)-2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(4-isocyanophenyl)piperazine;(2R)-2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)piperazine;1-fluoro-4-isocyanobenzene;hydride;oxido formate (CID 161382120) is dipotassium;(2R)-2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(4-isocyanophenyl)piperazine;(2R)-2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)piperazine;1-fluoro-4-isocyanobenzene;hydride;oxido formate.

What is the SMILES notation for dipotassium;(2R)-2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(4-isocyanophenyl)piperazine;(2R)-2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)piperazine;1-fluoro-4-isocyanobenzene;hydride;oxido formate?

The canonical SMILES for dipotassium;(2R)-2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(4-isocyanophenyl)piperazine;(2R)-2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)piperazine;1-fluoro-4-isocyanobenzene;hydride;oxido formate is Clc1ccc([C@@H]2CNCCN2c2ccc(Cl)cc2Cl)cc1.O=CO[O-].[C-]#[N+]c1ccc(F)cc1.[C-]#[N+]c1ccc(N2CCN(c3ccc(Cl)cc3Cl)[C@H](c3ccc(Cl)cc3)C2)cc1.[H-].[K+].[K+].

What is the InChIKey of dipotassium;(2R)-2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(4-isocyanophenyl)piperazine;(2R)-2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)piperazine;1-fluoro-4-isocyanobenzene;hydride;oxido formate?

The InChIKey is ABFXQYNGGSDRAF-USULMJSOSA-M. The full InChI is InChI=1S/C23H18Cl3N3.C16H15Cl3N2.C7H4FN.CH2O3.2K.H/c1-27-19-7-9-20(10-8-19)28-12-13-29(22-11-6-18(25)14-21(22)26)23(15-28)16-2-4-17(24)5-3-16;17-12-3-1-11(2-4-12)16-10-20-7-8-21(16)15-6-5-13(18)9-14(15)19;1-9-7-4-2-6(8)3-5-7;2-1-4-3;;;/h2-11,14,23H,12-13,15H2;1-6,9,16,20H,7-8,10H2;2-5H;1,3H;;;/q;;;;2*+1;-1/p-1/t23-;16-;;;;;/m00...../s1.

What are the key properties of dipotassium;(2R)-2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(4-isocyanophenyl)piperazine;(2R)-2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)piperazine;1-fluoro-4-isocyanobenzene;hydride;oxido formate?

dipotassium;(2R)-2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(4-isocyanophenyl)piperazine;(2R)-2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)piperazine;1-fluoro-4-isocyanobenzene;hydride;oxido formate has a molecular weight of 1045.78 g/mol, XLogP of 6.99, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for dipotassium;(2R)-2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(4-isocyanophenyl)piperazine;(2R)-2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)piperazine;1-fluoro-4-isocyanobenzene;hydride;oxido formate is sourced from PubChem (CID 161382120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).