CID 160672287

C98H99B2Br2ClF21K5N6O12Si — CID 160672287

About CID 160672287

CID 160672287 (PubChem CID 160672287) has the molecular formula C98H99B2Br2ClF21K5N6O12Si and a molecular weight of 2392.32 g/mol.

Molecular Properties

• Compound Name: CID 160672287
• PubChem CID: 160672287
• Molecular Formula: C98H99B2Br2ClF21K5N6O12Si
• Molecular Weight: 2392.32 g/mol
• Exact Mass: 2388.32
• IUPAC Name: —
• SMILES: C.C.C.C.C#Cc1cc(C(F)(F)F)ccc1CC(=O)OC.COC(=O)Cc1ccc(C(F)(F)F)cc1Br.COC(=O)Cc1ccc(C(F)(F)F)cc1C#C[Si](C)(C)C.COC(=O)Cc1ccc(C(F)(F)F)cc1C#Cc1nc(Cc2ccc(C3CCN([B]C=O)CC3)cc2)ncc1C(F)(F)F.O=C(O)Cc1ccc(C(F)(F)F)cc1Br.O=C[B]N1CCC(c2ccc(Cc3ncc(C(F)(F)F)c(Cl)n3)cc2)CC1.[H-].[K+].[K][K].[K][K]
• InChI: InChI=1S/C30H25BF6N3O3.C18H17BClF3N3O.C15H17F3O2Si.C12H9F3O2.C10H8BrF3O2.C9H6BrF3O2.4CH4.5K.H/c1-43-28(42)16-23-6-8-24(29(32,33)34)15-22(23)7-9-26-25(30(35,36)37)17-38-27(39-26)14-19-2-4-20(5-3-19)21-10-12-40(13-11-21)31-18-41;20-17-15(18(21,22)23)10-24-16(25-17)9-12-1-3-13(4-2-12)14-5-7-26(8-6-14)19-11-27;1-20-14(19)10-11-5-6-13(15(16,17)18)9-12(11)7-8-21(2,3)4;1-3-8-6-10(12(13,14)15)5-4-9(8)7-11(16)17-2;1-16-9(15)4-6-2-3-7(5-8(6)11)10(12,13)14;10-7-4-6(9(11,12)13)2-1-5(7)3-8(14)15;;;;;;;;;;/h2-6,8,15,17-18,21H,10-14,16H2,1H3;1-4,10-11,14H,5-9H2;5-6,9H,10H2,1-4H3;1,4-6H,7H2,2H3;2-3,5H,4H2,1H3;1-2,4H,3H2,(H,14,15);4*1H4;;;;;;/q;;;;;;;;;;;;;;+1;-1
• InChIKey: LDHSHQLICBORHY-UHFFFAOYSA-N
• XLogP: 19.41
• TPSA: 234.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 20
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2392.32
LogP ≤ 5	19.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 160672287?

The IUPAC name of CID 160672287 (CID 160672287) is not available.

What is the SMILES notation for CID 160672287?

The canonical SMILES for CID 160672287 is C.C.C.C.C#Cc1cc(C(F)(F)F)ccc1CC(=O)OC.COC(=O)Cc1ccc(C(F)(F)F)cc1Br.COC(=O)Cc1ccc(C(F)(F)F)cc1C#C[Si](C)(C)C.COC(=O)Cc1ccc(C(F)(F)F)cc1C#Cc1nc(Cc2ccc(C3CCN([B]C=O)CC3)cc2)ncc1C(F)(F)F.O=C(O)Cc1ccc(C(F)(F)F)cc1Br.O=C[B]N1CCC(c2ccc(Cc3ncc(C(F)(F)F)c(Cl)n3)cc2)CC1.[H-].[K+].[K][K].[K][K].

What is the InChIKey of CID 160672287?

The InChIKey is LDHSHQLICBORHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25BF6N3O3.C18H17BClF3N3O.C15H17F3O2Si.C12H9F3O2.C10H8BrF3O2.C9H6BrF3O2.4CH4.5K.H/c1-43-28(42)16-23-6-8-24(29(32,33)34)15-22(23)7-9-26-25(30(35,36)37)17-38-27(39-26)14-19-2-4-20(5-3-19)21-10-12-40(13-11-21)31-18-41;20-17-15(18(21,22)23)10-24-16(25-17)9-12-1-3-13(4-2-12)14-5-7-26(8-6-14)19-11-27;1-20-14(19)10-11-5-6-13(15(16,17)18)9-12(11)7-8-21(2,3)4;1-3-8-6-10(12(13,14)15)5-4-9(8)7-11(16)17-2;1-16-9(15)4-6-2-3-7(5-8(6)11)10(12,13)14;10-7-4-6(9(11,12)13)2-1-5(7)3-8(14)15;;;;;;;;;;/h2-6,8,15,17-18,21H,10-14,16H2,1H3;1-4,10-11,14H,5-9H2;5-6,9H,10H2,1-4H3;1,4-6H,7H2,2H3;2-3,5H,4H2,1H3;1-2,4H,3H2,(H,14,15);4*1H4;;;;;;/q;;;;;;;;;;;;;;+1;-1.

What are the key properties of CID 160672287?

CID 160672287 has a molecular weight of 2392.32 g/mol, XLogP of 19.41, 20 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for CID 160672287 is sourced from PubChem (CID 160672287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).