CID 159910042

C128H157AlBBr4Cl4LiN19O21Si2 — CID 159910042

About CID 159910042

CID 159910042 (PubChem CID 159910042) has the molecular formula C128H157AlBBr4Cl4LiN19O21Si2 and a molecular weight of 2860.11 g/mol.

Molecular Properties

• Compound Name: CID 159910042
• PubChem CID: 159910042
• Molecular Formula: C128H157AlBBr4Cl4LiN19O21Si2
• Molecular Weight: 2860.11 g/mol
• Exact Mass: 2852.69
• IUPAC Name: —
• SMILES: C#CC[C@@H](CO)NC(=O)OC(C)(C)C.C#CC[C@@H](COc1cnc(Cl)c(Br)c1)NC(=O)OC(C)(C)C.C#CC[C@H](NC(=O)OC(C)(C)C)C(=O)O.CC(C)(C)OC(=O)N[C@@H](CC#C[Si](C)(C)C)COc1cnc(Cl)c(Br)c1.Cc1[nH]nc2ccc(-c3cc(OC[C@H](CC#C[Si](C)(C)C)NC(=O)OC(C)(C)C)cnc3Cl)cc12.Cc1[nH]nc2ccc(B(O)O)cc12.Cc1ccc(N)c(Br)c1.Cc1ccc2[nH]cc(C[C@H](N)COc3cnc(-c4ccoc4)c(-c4ccc5n[nH]c(C)c5c4)c3)c2c1.Oc1cnc(Cl)c(Br)c1.[Al].[H-].[Li+]
• InChI: InChI=1S/C29H27N5O2.C26H33ClN4O3Si.C18H26BrClN2O3Si.C15H18BrClN2O3.C10H15NO4.C10H17NO3.C8H9BN2O2.C7H8BrN.C5H3BrClNO.Al.Li.H/c1-17-3-5-27-25(9-17)21(13-31-27)10-22(30)16-36-23-12-26(29(32-14-23)20-7-8-35-15-20)19-4-6-28-24(11-19)18(2)33-34-28;1-17-21-13-18(10-11-23(21)31-30-17)22-14-20(15-28-24(22)27)33-16-19(9-8-12-35(5,6)7)29-25(32)34-26(2,3)4;1-18(2,3)25-17(23)22-13(8-7-9-26(4,5)6)12-24-14-10-15(19)16(20)21-11-14;1-5-6-10(19-14(20)22-15(2,3)4)9-21-11-7-12(16)13(17)18-8-11;1-5-6-7(8(12)13)11-9(14)15-10(2,3)4;1-5-6-8(7-12)11-9(13)14-10(2,3)4;1-5-7-4-6(9(12)13)2-3-8(7)11-10-5;1-5-2-3-7(9)6(8)4-5;6-4-1-3(9)2-8-5(4)7;;;/h3-9,11-15,22,31H,10,16,30H2,1-2H3,(H,33,34);10-11,13-15,19H,9,16H2,1-7H3,(H,29,32)(H,30,31);10-11,13H,8,12H2,1-6H3,(H,22,23);1,7-8,10H,6,9H2,2-4H3,(H,19,20);1,7H,6H2,2-4H3,(H,11,14)(H,12,13);1,8,12H,6-7H2,2-4H3,(H,11,13);2-4,12-13H,1H3,(H,10,11);2-4H,9H2,1H3;1-2,9H;;;/q;;;;;;;;;;+1;-1/t22-;19-;13-;10-;7-;8-;;;;;;/m000000....../s1
• InChIKey: ZZUFRDNEXDENQH-WAWRCEGJSA-N
• XLogP: 23.61
• TPSA: 578.25 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 30
• Rotatable Bonds: 30
• Heavy Atoms: 181
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2860.11
LogP ≤ 5	23.61
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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 159910042?

The IUPAC name of CID 159910042 (CID 159910042) is not available.

What is the SMILES notation for CID 159910042?

The canonical SMILES for CID 159910042 is C#CC[C@@H](CO)NC(=O)OC(C)(C)C.C#CC[C@@H](COc1cnc(Cl)c(Br)c1)NC(=O)OC(C)(C)C.C#CC[C@H](NC(=O)OC(C)(C)C)C(=O)O.CC(C)(C)OC(=O)N[C@@H](CC#C[Si](C)(C)C)COc1cnc(Cl)c(Br)c1.Cc1[nH]nc2ccc(-c3cc(OC[C@H](CC#C[Si](C)(C)C)NC(=O)OC(C)(C)C)cnc3Cl)cc12.Cc1[nH]nc2ccc(B(O)O)cc12.Cc1ccc(N)c(Br)c1.Cc1ccc2[nH]cc(C[C@H](N)COc3cnc(-c4ccoc4)c(-c4ccc5n[nH]c(C)c5c4)c3)c2c1.Oc1cnc(Cl)c(Br)c1.[Al].[H-].[Li+].

What is the InChIKey of CID 159910042?

The InChIKey is ZZUFRDNEXDENQH-WAWRCEGJSA-N. The full InChI is InChI=1S/C29H27N5O2.C26H33ClN4O3Si.C18H26BrClN2O3Si.C15H18BrClN2O3.C10H15NO4.C10H17NO3.C8H9BN2O2.C7H8BrN.C5H3BrClNO.Al.Li.H/c1-17-3-5-27-25(9-17)21(13-31-27)10-22(30)16-36-23-12-26(29(32-14-23)20-7-8-35-15-20)19-4-6-28-24(11-19)18(2)33-34-28;1-17-21-13-18(10-11-23(21)31-30-17)22-14-20(15-28-24(22)27)33-16-19(9-8-12-35(5,6)7)29-25(32)34-26(2,3)4;1-18(2,3)25-17(23)22-13(8-7-9-26(4,5)6)12-24-14-10-15(19)16(20)21-11-14;1-5-6-10(19-14(20)22-15(2,3)4)9-21-11-7-12(16)13(17)18-8-11;1-5-6-7(8(12)13)11-9(14)15-10(2,3)4;1-5-6-8(7-12)11-9(13)14-10(2,3)4;1-5-7-4-6(9(12)13)2-3-8(7)11-10-5;1-5-2-3-7(9)6(8)4-5;6-4-1-3(9)2-8-5(4)7;;;/h3-9,11-15,22,31H,10,16,30H2,1-2H3,(H,33,34);10-11,13-15,19H,9,16H2,1-7H3,(H,29,32)(H,30,31);10-11,13H,8,12H2,1-6H3,(H,22,23);1,7-8,10H,6,9H2,2-4H3,(H,19,20);1,7H,6H2,2-4H3,(H,11,14)(H,12,13);1,8,12H,6-7H2,2-4H3,(H,11,13);2-4,12-13H,1H3,(H,10,11);2-4H,9H2,1H3;1-2,9H;;;/q;;;;;;;;;;+1;-1/t22-;19-;13-;10-;7-;8-;;;;;;/m000000....../s1.

What are the key properties of CID 159910042?

CID 159910042 has a molecular weight of 2860.11 g/mol, XLogP of 23.61, 30 rotatable bonds, 16 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159910042 is sourced from PubChem (CID 159910042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).