CID 157075036

C129H131B3Br2ClF27K5N10O13Si — CID 157075036

About CID 157075036

CID 157075036 (PubChem CID 157075036) has the molecular formula C129H131B3Br2ClF27K5N10O13Si and a molecular weight of 2993.74 g/mol.

Molecular Properties

• Compound Name: CID 157075036
• PubChem CID: 157075036
• Molecular Formula: C129H131B3Br2ClF27K5N10O13Si
• Molecular Weight: 2993.74 g/mol
• Exact Mass: 2989.58
• IUPAC Name: —
• SMILES: C.C.C.C.C.C#Cc1ccc(C(F)(F)F)cc1CC(=O)OC.COC(=O)Cc1cc(C(F)(F)F)ccc1Br.COC(=O)Cc1cc(C(F)(F)F)ccc1C#C[Si](C)(C)C.COC(=O)Cc1cc(C(F)(F)F)ccc1C#Cc1nc(Cc2ccc(C3CCN([B]C=O)CC3)cc2)ncc1C(F)(F)F.COC(=O)Cc1cc(C(F)(F)F)ccc1CCc1nc(Cc2ccc(C3CCN([B]C=O)CC3)cc2)ncc1C(F)(F)F.N#CCc1cc(C(F)(F)F)ccc1Br.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.C15H17F3O2Si.C12H9F3O2.C10H8BrF3O2.C9H5BrF3N.5CH4.5K.H/c2*1-43-28(42)16-23-15-24(29(32,33)34)8-6-21(23)7-9-26-25(30(35,36)37)17-38-27(39-26)14-19-2-4-20(5-3-19)22-10-12-40(13-11-22)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)10-12-9-13(15(16,17)18)6-5-11(12)7-8-21(2,3)4;1-3-8-4-5-10(12(13,14)15)6-9(8)7-11(16)17-2;1-16-9(15)5-6-4-7(10(12,13)14)2-3-8(6)11;10-8-2-1-7(9(11,12)13)5-6(8)3-4-14;;;;;;;;;;;/h2-6,8,15,17-18,22H,7,9-14,16H2,1H3;2-6,8,15,17-18,22H,10-14,16H2,1H3;1-4,10-11,14H,5-9H2;5-6,9H,10H2,1-4H3;1,4-6H,7H2,2H3;2-4H,5H2,1H3;1-2,5H,3H2;5*1H4;;;;;;/q;;;;;;;;;;;;;;;;+1;-1
• InChIKey: WJUKWBMYQYONTD-UHFFFAOYSA-N
• XLogP: 26.08
• TPSA: 293.56 Ų
• H-Bond Acceptors: 23
• Rotatable Bonds: 29
• Heavy Atoms: 191
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2993.74
LogP ≤ 5	26.08
H-Bond Donors ≤ 5	0
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 157075036?

The IUPAC name of CID 157075036 (CID 157075036) is not available.

What is the SMILES notation for CID 157075036?

The canonical SMILES for CID 157075036 is C.C.C.C.C.C#Cc1ccc(C(F)(F)F)cc1CC(=O)OC.COC(=O)Cc1cc(C(F)(F)F)ccc1Br.COC(=O)Cc1cc(C(F)(F)F)ccc1C#C[Si](C)(C)C.COC(=O)Cc1cc(C(F)(F)F)ccc1C#Cc1nc(Cc2ccc(C3CCN([B]C=O)CC3)cc2)ncc1C(F)(F)F.COC(=O)Cc1cc(C(F)(F)F)ccc1CCc1nc(Cc2ccc(C3CCN([B]C=O)CC3)cc2)ncc1C(F)(F)F.N#CCc1cc(C(F)(F)F)ccc1Br.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 157075036?

The InChIKey is WJUKWBMYQYONTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29BF6N3O3.C30H25BF6N3O3.C18H17BClF3N3O.C15H17F3O2Si.C12H9F3O2.C10H8BrF3O2.C9H5BrF3N.5CH4.5K.H/c2*1-43-28(42)16-23-15-24(29(32,33)34)8-6-21(23)7-9-26-25(30(35,36)37)17-38-27(39-26)14-19-2-4-20(5-3-19)22-10-12-40(13-11-22)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)10-12-9-13(15(16,17)18)6-5-11(12)7-8-21(2,3)4;1-3-8-4-5-10(12(13,14)15)6-9(8)7-11(16)17-2;1-16-9(15)5-6-4-7(10(12,13)14)2-3-8(6)11;10-8-2-1-7(9(11,12)13)5-6(8)3-4-14;;;;;;;;;;;/h2-6,8,15,17-18,22H,7,9-14,16H2,1H3;2-6,8,15,17-18,22H,10-14,16H2,1H3;1-4,10-11,14H,5-9H2;5-6,9H,10H2,1-4H3;1,4-6H,7H2,2H3;2-4H,5H2,1H3;1-2,5H,3H2;5*1H4;;;;;;/q;;;;;;;;;;;;;;;;+1;-1.

What are the key properties of CID 157075036?

CID 157075036 has a molecular weight of 2993.74 g/mol, XLogP of 26.08, 29 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for CID 157075036 is sourced from PubChem (CID 157075036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).