CID 158802841

C93H111BCl6KN17Na2O28PS — CID 158802841

About CID 158802841

CID 158802841 (PubChem CID 158802841) has the molecular formula C93H111BCl6KN17Na2O28PS and a molecular weight of 2286.65 g/mol.

Molecular Properties

• Compound Name: CID 158802841
• PubChem CID: 158802841
• Molecular Formula: C93H111BCl6KN17Na2O28PS
• Molecular Weight: 2286.65 g/mol
• Exact Mass: 2282.49
• IUPAC Name: —
• SMILES: C.CCOC(=O)c1cccc(C(=O)OCC)n1.CCOC(=O)c1cccc(CCl)n1.CCOC(=O)c1cccc(CN)n1.CCOC(=O)c1cccc(CN2C(=O)c3ccccc3C2=O)n1.CCOC(=O)c1cccc(CNC=O)n1.CCOC(=O)c1cccc(CO)n1.CCOC(=O)c1cccc2cncn12.N.NN.O.O=C1[N-]C(=O)c2ccccc21.O=CO.O=P(Cl)(Cl)Cl.O=S(Cl)Cl.OCc1cccc2cncn12.[B].[H-].[H-].[K+].[Na+].[Na+]
• InChI: InChI=1S/C17H14N2O4.C11H13NO4.C10H12N2O3.C10H10N2O2.C9H10ClNO2.C9H12N2O2.C9H11NO3.C8H8N2O.C8H5NO2.CH2O2.CH4.B.Cl3OP.Cl2OS.K.H4N2.H3N.2Na.H2O.2H/c1-2-23-17(22)14-9-5-6-11(18-14)10-19-15(20)12-7-3-4-8-13(12)16(19)21;1-3-15-10(13)8-6-5-7-9(12-8)11(14)16-4-2;1-2-15-10(14)9-5-3-4-8(12-9)6-11-7-13;1-2-14-10(13)9-5-3-4-8-6-11-7-12(8)9;2*1-2-13-9(12)8-5-3-4-7(6-10)11-8;1-2-13-9(12)8-5-3-4-7(6-11)10-8;11-5-8-3-1-2-7-4-9-6-10(7)8;10-7-5-3-1-2-4-6(5)8(11)9-7;2-1-3;;;1-5(2,3)4;1-4(2)3;;1-2;;;;;;/h3-9H,2,10H2,1H3;5-7H,3-4H2,1-2H3;3-5,7H,2,6H2,1H3,(H,11,13);3-7H,2H2,1H3;3-5H,2,6H2,1H3;3-5H,2,6,10H2,1H3;3-5,11H,2,6H2,1H3;1-4,6,11H,5H2;1-4H,(H,9,10,11);1H,(H,2,3);1H4;;;;;1-2H2;1H3;;;1H2;;/q;;;;;;;;;;;;;;+1;;;2*+1;;2*-1/p-1
• InChIKey: NWFJQXVVNOCKLG-UHFFFAOYSA-M
• XLogP: 4.35
• TPSA: 693.52 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 40
• Rotatable Bonds: 25
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2286.65
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 158802841?

The IUPAC name of CID 158802841 (CID 158802841) is not available.

What is the SMILES notation for CID 158802841?

The canonical SMILES for CID 158802841 is C.CCOC(=O)c1cccc(C(=O)OCC)n1.CCOC(=O)c1cccc(CCl)n1.CCOC(=O)c1cccc(CN)n1.CCOC(=O)c1cccc(CN2C(=O)c3ccccc3C2=O)n1.CCOC(=O)c1cccc(CNC=O)n1.CCOC(=O)c1cccc(CO)n1.CCOC(=O)c1cccc2cncn12.N.NN.O.O=C1[N-]C(=O)c2ccccc21.O=CO.O=P(Cl)(Cl)Cl.O=S(Cl)Cl.OCc1cccc2cncn12.[B].[H-].[H-].[K+].[Na+].[Na+].

What is the InChIKey of CID 158802841?

The InChIKey is NWFJQXVVNOCKLG-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H14N2O4.C11H13NO4.C10H12N2O3.C10H10N2O2.C9H10ClNO2.C9H12N2O2.C9H11NO3.C8H8N2O.C8H5NO2.CH2O2.CH4.B.Cl3OP.Cl2OS.K.H4N2.H3N.2Na.H2O.2H/c1-2-23-17(22)14-9-5-6-11(18-14)10-19-15(20)12-7-3-4-8-13(12)16(19)21;1-3-15-10(13)8-6-5-7-9(12-8)11(14)16-4-2;1-2-15-10(14)9-5-3-4-8(12-9)6-11-7-13;1-2-14-10(13)9-5-3-4-8-6-11-7-12(8)9;2*1-2-13-9(12)8-5-3-4-7(6-10)11-8;1-2-13-9(12)8-5-3-4-7(6-11)10-8;11-5-8-3-1-2-7-4-9-6-10(7)8;10-7-5-3-1-2-4-6(5)8(11)9-7;2-1-3;;;1-5(2,3)4;1-4(2)3;;1-2;;;;;;/h3-9H,2,10H2,1H3;5-7H,3-4H2,1-2H3;3-5,7H,2,6H2,1H3,(H,11,13);3-7H,2H2,1H3;3-5H,2,6H2,1H3;3-5H,2,6,10H2,1H3;3-5,11H,2,6H2,1H3;1-4,6,11H,5H2;1-4H,(H,9,10,11);1H,(H,2,3);1H4;;;;;1-2H2;1H3;;;1H2;;/q;;;;;;;;;;;;;;+1;;;2*+1;;2*-1/p-1.

What are the key properties of CID 158802841?

CID 158802841 has a molecular weight of 2286.65 g/mol, XLogP of 4.35, 25 rotatable bonds, 8 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158802841 is sourced from PubChem (CID 158802841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).