CID 160578652

C162H196BCl4MgN25NaO27SSi2 — CID 160578652

About CID 160578652

CID 160578652 (PubChem CID 160578652) has the molecular formula C162H196BCl4MgN25NaO27SSi2 and a molecular weight of 3213.66 g/mol.

Molecular Properties

• Compound Name: CID 160578652
• PubChem CID: 160578652
• Molecular Formula: C162H196BCl4MgN25NaO27SSi2
• Molecular Weight: 3213.66 g/mol
• Exact Mass: 3209.26
• IUPAC Name: —
• SMILES: C1CCOC1.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.COc1ccc([N+](=O)[O-])cc1.C[Si](C)(C)N(c1c[c-]ccc1)[Si](C)(C)C.Cc1cc(C(=O)Cc2cccc(C(NCC3CC3)c3ccc(NC(=O)OC(C)(C)C)cc3)c2)n(-c2cccc(CNC(=O)OC(C)(C)C)c2)n1.Cc1cc(C(=O)O)n(-c2cccc(C#N)c2)n1.Cl.NCC1CC1.NCCNCCN.Nc1cccc(C(O)c2ccc([N+](=O)[O-])cc2)c1.O=S(Cl)Cl.[B].[C-]#[N+]c1cccc(-n2nc(C)cc2C(=O)Cc2cccc(C(NCC3CC3)c3ccc([N+](=O)[O-])cc3)c2)c1.[C-]#[N+]c1cccc(-n2nc(C)cc2C(=O)Cc2cccc(C(O)c3ccc([N+](=O)[O-])cc3)c2)c1.[Cl-].[H-].[Mg+2].[Na+]
• InChI: InChI=1S/C40H49N5O5.C30H27N5O3.C26H20N4O4.C13H12N2O3.C12H9N3O2.C12H22NSi2.C10H18O5.C7H7NO3.C4H13N3.C4H9N.C4H8O.B.Cl2OS.2ClH.Mg.Na.H/c1-26-20-34(45(44-26)33-13-9-11-29(22-33)25-42-37(47)49-39(2,3)4)35(46)23-28-10-8-12-31(21-28)36(41-24-27-14-15-27)30-16-18-32(19-17-30)43-38(48)50-40(5,6)7;1-20-15-28(34(33-20)27-8-4-7-25(18-27)31-2)29(36)17-22-5-3-6-24(16-22)30(32-19-21-9-10-21)23-11-13-26(14-12-23)35(37)38;1-17-13-24(29(28-17)23-8-4-7-21(16-23)27-2)25(31)15-18-5-3-6-20(14-18)26(32)19-9-11-22(12-10-19)30(33)34;14-11-3-1-2-10(8-11)13(16)9-4-6-12(7-5-9)15(17)18;1-8-5-11(12(16)17)15(14-8)10-4-2-3-9(6-10)7-13;1-14(2,3)13(15(4,5)6)12-10-8-7-9-11-12;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-11-7-4-2-6(3-5-7)8(9)10;5-1-3-7-4-2-6;5-3-4-1-2-4;1-2-4-5-3-1;;1-4(2)3;;;;;/h8-13,16-22,27,36,41H,14-15,23-25H2,1-7H3,(H,42,47)(H,43,48);3-8,11-16,18,21,30,32H,9-10,17,19H2,1H3;3-14,16,26,32H,15H2,1H3;1-8,13,16H,14H2;2-6H,1H3,(H,16,17);7-8,10-11H,1-6H3;1-6H3;2-5H,1H3;7H,1-6H2;4H,1-3,5H2;1-4H2;;;2*1H;;;/q;;;;;-1;;;;;;;;;;+2;+1;-1/p-1
• InChIKey: INUZFMKIFQESBG-UHFFFAOYSA-M
• XLogP: 26.29
• TPSA: 722.75 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 43
• Rotatable Bonds: 44
• Heavy Atoms: 224
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3213.66
LogP ≤ 5	26.29
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	43

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 160578652?

The IUPAC name of CID 160578652 (CID 160578652) is not available.

What is the SMILES notation for CID 160578652?

The canonical SMILES for CID 160578652 is C1CCOC1.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.COc1ccc([N+](=O)[O-])cc1.C[Si](C)(C)N(c1c[c-]ccc1)[Si](C)(C)C.Cc1cc(C(=O)Cc2cccc(C(NCC3CC3)c3ccc(NC(=O)OC(C)(C)C)cc3)c2)n(-c2cccc(CNC(=O)OC(C)(C)C)c2)n1.Cc1cc(C(=O)O)n(-c2cccc(C#N)c2)n1.Cl.NCC1CC1.NCCNCCN.Nc1cccc(C(O)c2ccc([N+](=O)[O-])cc2)c1.O=S(Cl)Cl.[B].[C-]#[N+]c1cccc(-n2nc(C)cc2C(=O)Cc2cccc(C(NCC3CC3)c3ccc([N+](=O)[O-])cc3)c2)c1.[C-]#[N+]c1cccc(-n2nc(C)cc2C(=O)Cc2cccc(C(O)c3ccc([N+](=O)[O-])cc3)c2)c1.[Cl-].[H-].[Mg+2].[Na+].

What is the InChIKey of CID 160578652?

The InChIKey is INUZFMKIFQESBG-UHFFFAOYSA-M. The full InChI is InChI=1S/C40H49N5O5.C30H27N5O3.C26H20N4O4.C13H12N2O3.C12H9N3O2.C12H22NSi2.C10H18O5.C7H7NO3.C4H13N3.C4H9N.C4H8O.B.Cl2OS.2ClH.Mg.Na.H/c1-26-20-34(45(44-26)33-13-9-11-29(22-33)25-42-37(47)49-39(2,3)4)35(46)23-28-10-8-12-31(21-28)36(41-24-27-14-15-27)30-16-18-32(19-17-30)43-38(48)50-40(5,6)7;1-20-15-28(34(33-20)27-8-4-7-25(18-27)31-2)29(36)17-22-5-3-6-24(16-22)30(32-19-21-9-10-21)23-11-13-26(14-12-23)35(37)38;1-17-13-24(29(28-17)23-8-4-7-21(16-23)27-2)25(31)15-18-5-3-6-20(14-18)26(32)19-9-11-22(12-10-19)30(33)34;14-11-3-1-2-10(8-11)13(16)9-4-6-12(7-5-9)15(17)18;1-8-5-11(12(16)17)15(14-8)10-4-2-3-9(6-10)7-13;1-14(2,3)13(15(4,5)6)12-10-8-7-9-11-12;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-11-7-4-2-6(3-5-7)8(9)10;5-1-3-7-4-2-6;5-3-4-1-2-4;1-2-4-5-3-1;;1-4(2)3;;;;;/h8-13,16-22,27,36,41H,14-15,23-25H2,1-7H3,(H,42,47)(H,43,48);3-8,11-16,18,21,30,32H,9-10,17,19H2,1H3;3-14,16,26,32H,15H2,1H3;1-8,13,16H,14H2;2-6H,1H3,(H,16,17);7-8,10-11H,1-6H3;1-6H3;2-5H,1H3;7H,1-6H2;4H,1-3,5H2;1-4H2;;;2*1H;;;/q;;;;;-1;;;;;;;;;;+2;+1;-1/p-1.

What are the key properties of CID 160578652?

CID 160578652 has a molecular weight of 3213.66 g/mol, XLogP of 26.29, 44 rotatable bonds, 12 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for CID 160578652 is sourced from PubChem (CID 160578652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).