CID 159074226

C91H123BBr2ClLi2N21O23P — CID 159074226

About CID 159074226

CID 159074226 (PubChem CID 159074226) has the molecular formula C91H123BBr2ClLi2N21O23P and a molecular weight of 2130.04 g/mol.

Molecular Properties

• Compound Name: CID 159074226
• PubChem CID: 159074226
• Molecular Formula: C91H123BBr2ClLi2N21O23P
• Molecular Weight: 2130.04 g/mol
• Exact Mass: 2126.73
• IUPAC Name: —
• SMILES: C.CC(=O)c1cccc(CBr)c1.CNCCCBr.CNCCCOc1ccc(=O)[nH]n1.CNCCCOc1ccc(=O)n(Cc2cccc(C(=O)Nc3cn(C)nc3C(=O)OC)c2)n1.CNCCCOc1ccc(=O)n(Cc2cccc(C(=O)[O-])c2)n1.CNCCCOc1ccc(=O)n(Cc2cccc(C(C)=O)c2)n1.COC(=O)c1nn(C)cc1N.O=P[B]Cl.O=c1ccc(=O)[nH][nH]1.OC1CCCO1.[Li+].[Li+].[OH-]
• InChI: InChI=1S/C22H26N6O5.C17H21N3O3.C16H19N3O4.C9H9BrO.C8H13N3O2.C6H9N3O2.C4H10BrN.C4H4N2O2.C4H8O2.CH4.BClOP.2Li.H2O/c1-23-10-5-11-33-18-8-9-19(29)28(25-18)13-15-6-4-7-16(12-15)21(30)24-17-14-27(2)26-20(17)22(31)32-3;1-13(21)15-6-3-5-14(11-15)12-20-17(22)8-7-16(19-20)23-10-4-9-18-2;1-17-8-3-9-23-14-6-7-15(20)19(18-14)11-12-4-2-5-13(10-12)16(21)22;1-7(11)9-4-2-3-8(5-9)6-10;1-9-5-2-6-13-8-4-3-7(12)10-11-8;1-9-3-4(7)5(8-9)6(10)11-2;1-6-4-2-3-5;7-3-1-2-4(8)6-5-3;5-4-2-1-3-6-4;;2-1-4-3;;;/h4,6-9,12,14,23H,5,10-11,13H2,1-3H3,(H,24,30);3,5-8,11,18H,4,9-10,12H2,1-2H3;2,4-7,10,17H,3,8-9,11H2,1H3,(H,21,22);2-5H,6H2,1H3;3-4,9H,2,5-6H2,1H3,(H,10,12);3H,7H2,1-2H3;6H,2-4H2,1H3;1-2H,(H,5,7)(H,6,8);4-5H,1-3H2;1H4;;;;1H2/q;;;;;;;;;;;2*+1;/p-2
• InChIKey: LREBIHYYMGQIRI-UHFFFAOYSA-L
• XLogP: 0.20
• TPSA: 607.37 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 40
• Rotatable Bonds: 38
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2130.04
LogP ≤ 5	0.20
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 159074226?

The IUPAC name of CID 159074226 (CID 159074226) is not available.

What is the SMILES notation for CID 159074226?

The canonical SMILES for CID 159074226 is C.CC(=O)c1cccc(CBr)c1.CNCCCBr.CNCCCOc1ccc(=O)[nH]n1.CNCCCOc1ccc(=O)n(Cc2cccc(C(=O)Nc3cn(C)nc3C(=O)OC)c2)n1.CNCCCOc1ccc(=O)n(Cc2cccc(C(=O)[O-])c2)n1.CNCCCOc1ccc(=O)n(Cc2cccc(C(C)=O)c2)n1.COC(=O)c1nn(C)cc1N.O=P[B]Cl.O=c1ccc(=O)[nH][nH]1.OC1CCCO1.[Li+].[Li+].[OH-].

What is the InChIKey of CID 159074226?

The InChIKey is LREBIHYYMGQIRI-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H26N6O5.C17H21N3O3.C16H19N3O4.C9H9BrO.C8H13N3O2.C6H9N3O2.C4H10BrN.C4H4N2O2.C4H8O2.CH4.BClOP.2Li.H2O/c1-23-10-5-11-33-18-8-9-19(29)28(25-18)13-15-6-4-7-16(12-15)21(30)24-17-14-27(2)26-20(17)22(31)32-3;1-13(21)15-6-3-5-14(11-15)12-20-17(22)8-7-16(19-20)23-10-4-9-18-2;1-17-8-3-9-23-14-6-7-15(20)19(18-14)11-12-4-2-5-13(10-12)16(21)22;1-7(11)9-4-2-3-8(5-9)6-10;1-9-5-2-6-13-8-4-3-7(12)10-11-8;1-9-3-4(7)5(8-9)6(10)11-2;1-6-4-2-3-5;7-3-1-2-4(8)6-5-3;5-4-2-1-3-6-4;;2-1-4-3;;;/h4,6-9,12,14,23H,5,10-11,13H2,1-3H3,(H,24,30);3,5-8,11,18H,4,9-10,12H2,1-2H3;2,4-7,10,17H,3,8-9,11H2,1H3,(H,21,22);2-5H,6H2,1H3;3-4,9H,2,5-6H2,1H3,(H,10,12);3H,7H2,1-2H3;6H,2-4H2,1H3;1-2H,(H,5,7)(H,6,8);4-5H,1-3H2;1H4;;;;1H2/q;;;;;;;;;;;2*+1;/p-2.

What are the key properties of CID 159074226?

CID 159074226 has a molecular weight of 2130.04 g/mol, XLogP of 0.20, 38 rotatable bonds, 11 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159074226 is sourced from PubChem (CID 159074226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).