CID 158426751

C132H138B3Br2ClF27K5N9O15Si — CID 158426751

About CID 158426751

CID 158426751 (PubChem CID 158426751) has the molecular formula C132H138B3Br2ClF27K5N9O15Si and a molecular weight of 3054.82 g/mol.

Molecular Properties

• Compound Name: CID 158426751
• PubChem CID: 158426751
• Molecular Formula: C132H138B3Br2ClF27K5N9O15Si
• Molecular Weight: 3054.82 g/mol
• Exact Mass: 3050.62
• IUPAC Name: —
• SMILES: C.C.C.C.C.C#Cc1cccc(C(F)(F)F)c1CC(=O)OC.CC[Si](C#Cc1cccc(C(F)(F)F)c1CC(=O)OC)(CC)CC.COC(=O)Cc1c(Br)cccc1C(F)(F)F.COC(=O)Cc1c(C#Cc2nc(Cc3ccc(C4CCN([B]C=O)CC4)cc3)ncc2C(F)(F)F)cccc1C(F)(F)F.COC(=O)Cc1c(CCc2nc(Cc3ccc(C4CCN([B]C=O)CC4)cc3)ncc2C(F)(F)F)cccc1C(F)(F)F.O=C(O)Cc1c(Br)cccc1C(F)(F)F.O=C[B]N1CCC(c2ccc(Cc3ncc(C(F)(F)F)c(Cl)n3)cc2)CC1.[H-].[K+].[K][K].[K][K]
• InChI: InChI=1S/C30H29BF6N3O3.C30H25BF6N3O3.C18H17BClF3N3O.C18H23F3O2Si.C12H9F3O2.C10H8BrF3O2.C9H6BrF3O2.5CH4.5K.H/c2*1-43-28(42)16-23-22(3-2-4-24(23)29(32,33)34)9-10-26-25(30(35,36)37)17-38-27(39-26)15-19-5-7-20(8-6-19)21-11-13-40(14-12-21)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;1-5-24(6-2,7-3)12-11-14-9-8-10-16(18(19,20)21)15(14)13-17(22)23-4;1-3-8-5-4-6-10(12(13,14)15)9(8)7-11(16)17-2;1-16-9(15)5-6-7(10(12,13)14)3-2-4-8(6)11;10-7-3-1-2-6(9(11,12)13)5(7)4-8(14)15;;;;;;;;;;;/h2-8,17-18,21H,9-16H2,1H3;2-8,17-18,21H,11-16H2,1H3;1-4,10-11,14H,5-9H2;8-10H,5-7,13H2,1-4H3;1,4-6H,7H2,2H3;2-4H,5H2,1H3;1-3H,4H2,(H,14,15);5*1H4;;;;;;/q;;;;;;;;;;;;;;;;+1;-1
• InChIKey: IILXIPVVZSKSCA-UHFFFAOYSA-N
• XLogP: 26.81
• TPSA: 307.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 23
• Rotatable Bonds: 33
• Heavy Atoms: 195
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3054.82
LogP ≤ 5	26.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	23

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 158426751?

The IUPAC name of CID 158426751 (CID 158426751) is not available.

What is the SMILES notation for CID 158426751?

The canonical SMILES for CID 158426751 is C.C.C.C.C.C#Cc1cccc(C(F)(F)F)c1CC(=O)OC.CC[Si](C#Cc1cccc(C(F)(F)F)c1CC(=O)OC)(CC)CC.COC(=O)Cc1c(Br)cccc1C(F)(F)F.COC(=O)Cc1c(C#Cc2nc(Cc3ccc(C4CCN([B]C=O)CC4)cc3)ncc2C(F)(F)F)cccc1C(F)(F)F.COC(=O)Cc1c(CCc2nc(Cc3ccc(C4CCN([B]C=O)CC4)cc3)ncc2C(F)(F)F)cccc1C(F)(F)F.O=C(O)Cc1c(Br)cccc1C(F)(F)F.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 158426751?

The InChIKey is IILXIPVVZSKSCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29BF6N3O3.C30H25BF6N3O3.C18H17BClF3N3O.C18H23F3O2Si.C12H9F3O2.C10H8BrF3O2.C9H6BrF3O2.5CH4.5K.H/c2*1-43-28(42)16-23-22(3-2-4-24(23)29(32,33)34)9-10-26-25(30(35,36)37)17-38-27(39-26)15-19-5-7-20(8-6-19)21-11-13-40(14-12-21)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;1-5-24(6-2,7-3)12-11-14-9-8-10-16(18(19,20)21)15(14)13-17(22)23-4;1-3-8-5-4-6-10(12(13,14)15)9(8)7-11(16)17-2;1-16-9(15)5-6-7(10(12,13)14)3-2-4-8(6)11;10-7-3-1-2-6(9(11,12)13)5(7)4-8(14)15;;;;;;;;;;;/h2-8,17-18,21H,9-16H2,1H3;2-8,17-18,21H,11-16H2,1H3;1-4,10-11,14H,5-9H2;8-10H,5-7,13H2,1-4H3;1,4-6H,7H2,2H3;2-4H,5H2,1H3;1-3H,4H2,(H,14,15);5*1H4;;;;;;/q;;;;;;;;;;;;;;;;+1;-1.

What are the key properties of CID 158426751?

CID 158426751 has a molecular weight of 3054.82 g/mol, XLogP of 26.81, 33 rotatable bonds, 1 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158426751 is sourced from PubChem (CID 158426751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).