CID 159776039

C85H88Cl5F7N19NaO22S — CID 159776039

About CID 159776039

CID 159776039 (PubChem CID 159776039) has the molecular formula C85H88Cl5F7N19NaO22S and a molecular weight of 2093.06 g/mol.

Molecular Properties

• Compound Name: CID 159776039
• PubChem CID: 159776039
• Molecular Formula: C85H88Cl5F7N19NaO22S
• Molecular Weight: 2093.06 g/mol
• Exact Mass: 2089.43
• IUPAC Name: —
• SMILES: CC(=O)O.CC(C)O.COc1ccc(CN(c2ccc(F)c(Cl)c2)c2ncnc3cc(CO)ccc23)cc1OC.COc1ccc(CN(c2ccc(F)c(Cl)c2)c2ncnc3cc(F)ccc23)cc1OC.C[O-].NOO.NOO.NOO.NOOc1cc2c(Cl)ncnc2cc1F.Nc1cc(F)ccc1C(=O)O.O=S(Cl)Cl.O=c1[nH]cnc2cc(F)ccc12.O=c1[nH]cnc2cc(F)ccc12.[H]/N=C/N.[Na+]
• InChI: InChI=1S/C24H21ClFN3O3.C23H18ClF2N3O2.C8H5ClFN3O2.2C8H5FN2O.C7H6FNO2.C3H8O.C2H4O2.CH4N2.CH3O.Cl2OS.3H3NO2.Na/c1-31-22-8-4-15(10-23(22)32-2)12-29(17-5-7-20(26)19(25)11-17)24-18-6-3-16(13-30)9-21(18)27-14-28-24;1-30-21-8-3-14(9-22(21)31-2)12-29(16-5-7-19(26)18(24)11-16)23-17-6-4-15(25)10-20(17)27-13-28-23;9-8-4-1-7(14-15-11)5(10)2-6(4)12-3-13-8;2*9-5-1-2-6-7(3-5)10-4-11-8(6)12;8-4-1-2-5(7(10)11)6(9)3-4;1-3(2)4;1-2(3)4;2-1-3;1-2;1-4(2)3;3*1-3-2;/h3-11,14,30H,12-13H2,1-2H3;3-11,13H,12H2,1-2H3;1-3H,11H2;2*1-4H,(H,10,11,12);1-3H,9H2,(H,10,11);3-4H,1-2H3;1H3,(H,3,4);1H,(H3,2,3);1H3;;3*2H,1H2;/q;;;;;;;;;-1;;;;;+1
• InChIKey: UOSDZFMEURVDJL-UHFFFAOYSA-N
• XLogP: 11.13
• TPSA: 654.24 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 36
• Rotatable Bonds: 16
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2093.06
LogP ≤ 5	11.13
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 159776039?

The IUPAC name of CID 159776039 (CID 159776039) is not available.

What is the SMILES notation for CID 159776039?

The canonical SMILES for CID 159776039 is CC(=O)O.CC(C)O.COc1ccc(CN(c2ccc(F)c(Cl)c2)c2ncnc3cc(CO)ccc23)cc1OC.COc1ccc(CN(c2ccc(F)c(Cl)c2)c2ncnc3cc(F)ccc23)cc1OC.C[O-].NOO.NOO.NOO.NOOc1cc2c(Cl)ncnc2cc1F.Nc1cc(F)ccc1C(=O)O.O=S(Cl)Cl.O=c1[nH]cnc2cc(F)ccc12.O=c1[nH]cnc2cc(F)ccc12.[H]/N=C/N.[Na+].

What is the InChIKey of CID 159776039?

The InChIKey is UOSDZFMEURVDJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClFN3O3.C23H18ClF2N3O2.C8H5ClFN3O2.2C8H5FN2O.C7H6FNO2.C3H8O.C2H4O2.CH4N2.CH3O.Cl2OS.3H3NO2.Na/c1-31-22-8-4-15(10-23(22)32-2)12-29(17-5-7-20(26)19(25)11-17)24-18-6-3-16(13-30)9-21(18)27-14-28-24;1-30-21-8-3-14(9-22(21)31-2)12-29(16-5-7-19(26)18(24)11-16)23-17-6-4-15(25)10-20(17)27-13-28-23;9-8-4-1-7(14-15-11)5(10)2-6(4)12-3-13-8;2*9-5-1-2-6-7(3-5)10-4-11-8(6)12;8-4-1-2-5(7(10)11)6(9)3-4;1-3(2)4;1-2(3)4;2-1-3;1-2;1-4(2)3;3*1-3-2;/h3-11,14,30H,12-13H2,1-2H3;3-11,13H,12H2,1-2H3;1-3H,11H2;2*1-4H,(H,10,11,12);1-3H,9H2,(H,10,11);3-4H,1-2H3;1H3,(H,3,4);1H,(H3,2,3);1H3;;3*2H,1H2;/q;;;;;;;;;-1;;;;;+1.

What are the key properties of CID 159776039?

CID 159776039 has a molecular weight of 2093.06 g/mol, XLogP of 11.13, 16 rotatable bonds, 16 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159776039 is sourced from PubChem (CID 159776039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).