CID 159613817

C₉₂H₉₆B₂Br₃ClF₁₀KN₁₈O₉ — CID 159613817

About CID 159613817

CID 159613817 (PubChem CID 159613817) has the molecular formula C₉₂H₉₆B₂Br₃ClF₁₀KN₁₈O₉ and a molecular weight of 2125.77 g/mol.

Molecular Properties

• Compound Name: CID 159613817
• PubChem CID: 159613817
• Molecular Formula: C₉₂H₉₆B₂Br₃ClF₁₀KN₁₈O₉
• Molecular Weight: 2125.77 g/mol
• Exact Mass: 2121.46
• IUPAC Name: —
• SMILES: CC1COC/C(=N/c2c(F)cc(Br)cc2F)C1.CC1COCC(=O)C1.CC1COCc2nc3c(F)cc(-c4nc(Cl)ncc4F)cc3n21.CC1COCc2nc3c(F)cc(-c4nc(Nc5ccc(N6CCN(C)CC6)cn5)ncc4F)cc3n21.CC1COCc2nc3c(F)cc(B4OC(C)(C)C(C)(C)O4)cc3n21.CC1COCc2nc3c(F)cc(Br)cc3n21.Nc1c(F)cc(Br)cc1F.[3H-].[B].[K+]
• InChI: InChI=1S/C25H26F2N8O.C17H22BFN2O3.C15H11ClF2N4O.C12H12BrF2NO.C11H10BrFN2O.C6H4BrF2N.C6H10O2.B.K.H/c1-15-13-36-14-22-31-24-18(26)9-16(10-20(24)35(15)22)23-19(27)12-29-25(32-23)30-21-4-3-17(11-28-21)34-7-5-33(2)6-8-34;1-10-8-22-9-14-20-15-12(19)6-11(7-13(15)21(10)14)18-23-16(2,3)17(4,5)24-18;1-7-5-23-6-12-20-14-9(17)2-8(3-11(14)22(7)12)13-10(18)4-19-15(16)21-13;1-7-2-9(6-17-5-7)16-12-10(14)3-8(13)4-11(12)15;1-6-4-16-5-10-14-11-8(13)2-7(12)3-9(11)15(6)10;7-3-1-4(8)6(10)5(9)2-3;1-5-2-6(7)4-8-3-5;;;/h3-4,9-12,15H,5-8,13-14H2,1-2H3,(H,28,29,30,32);6-7,10H,8-9H2,1-5H3;2-4,7H,5-6H2,1H3;3-4,7H,2,5-6H2,1H3;2-3,6H,4-5H2,1H3;1-2H,10H2;5H,2-4H2,1H3;;;/q;;;;;;;;+1;-1/b;;;16-9+;;;;;;/i;;;;;;;;;1+2
• InChIKey: IVHJNVOTHVPHQZ-FBWREKLVSA-N
• XLogP: 16.38
• TPSA: 283.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 27
• Rotatable Bonds: 7
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2125.77
LogP ≤ 5	16.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 159613817?

The IUPAC name of CID 159613817 (CID 159613817) is not available.

What is the SMILES notation for CID 159613817?

The canonical SMILES for CID 159613817 is CC1COC/C(=N/c2c(F)cc(Br)cc2F)C1.CC1COCC(=O)C1.CC1COCc2nc3c(F)cc(-c4nc(Cl)ncc4F)cc3n21.CC1COCc2nc3c(F)cc(-c4nc(Nc5ccc(N6CCN(C)CC6)cn5)ncc4F)cc3n21.CC1COCc2nc3c(F)cc(B4OC(C)(C)C(C)(C)O4)cc3n21.CC1COCc2nc3c(F)cc(Br)cc3n21.Nc1c(F)cc(Br)cc1F.[3H-].[B].[K+].

What is the InChIKey of CID 159613817?

The InChIKey is IVHJNVOTHVPHQZ-FBWREKLVSA-N. The full InChI is InChI=1S/C25H26F2N8O.C17H22BFN2O3.C15H11ClF2N4O.C12H12BrF2NO.C11H10BrFN2O.C6H4BrF2N.C6H10O2.B.K.H/c1-15-13-36-14-22-31-24-18(26)9-16(10-20(24)35(15)22)23-19(27)12-29-25(32-23)30-21-4-3-17(11-28-21)34-7-5-33(2)6-8-34;1-10-8-22-9-14-20-15-12(19)6-11(7-13(15)21(10)14)18-23-16(2,3)17(4,5)24-18;1-7-5-23-6-12-20-14-9(17)2-8(3-11(14)22(7)12)13-10(18)4-19-15(16)21-13;1-7-2-9(6-17-5-7)16-12-10(14)3-8(13)4-11(12)15;1-6-4-16-5-10-14-11-8(13)2-7(12)3-9(11)15(6)10;7-3-1-4(8)6(10)5(9)2-3;1-5-2-6(7)4-8-3-5;;;/h3-4,9-12,15H,5-8,13-14H2,1-2H3,(H,28,29,30,32);6-7,10H,8-9H2,1-5H3;2-4,7H,5-6H2,1H3;3-4,7H,2,5-6H2,1H3;2-3,6H,4-5H2,1H3;1-2H,10H2;5H,2-4H2,1H3;;;/q;;;;;;;;+1;-1/b;;;16-9+;;;;;;/i;;;;;;;;;1+2.

What are the key properties of CID 159613817?

CID 159613817 has a molecular weight of 2125.77 g/mol, XLogP of 16.38, 7 rotatable bonds, 2 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159613817 is sourced from PubChem (CID 159613817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159613817 — identifiers, structure, computed properties (public domain)

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