CID 158072096

C94H112BCl4F21MgN15NaO15P — CID 158072096

IUPAC—
SMILESC.C.C.C.C.CC(=O)c1cc(CN2C(=O)c3ccccc3C2=O)cc(C(F)(F)F)c1.CCOC(=O)c1cc(C(F)(F)F)cc(CN)n1.CCOC(=O)c1cc(C(F)(F)F)cc(CNC=O)n1.CCOC(=O)c1cc(C(F)(F)F)cc2cncn12.Cl.NN.O.O=Cc1cc(C(F)(F)F)cc2cncn12.O=P(Cl)(Cl)Cl.OC(c1cc(C(F)(F)F)cc2cncn12)C1CCCCC1.OCc1cc(C(F)(F)F)cc2cncn12.[B].[CH-]1CCCCC1.[H-].[H-].[Mg+2].[Na+]
InChIInChI=1S/C18H12F3NO3.C15H17F3N2O.C11H11F3N2O3.C11H9F3N2O2.C10H11F3N2O2.C9H7F3N2O.C9H5F3N2O.C6H11.5CH4.B.Cl3OP.ClH.Mg.H4N2.Na.H2O.2H/c1-10(23)12-6-11(7-13(8-12)18(19,20)21)9-22-16(24)14-4-2-3-5-15(14)17(22)25;16-15(17,18)11-6-12-8-19-9-20(12)13(7-11)14(21)10-4-2-1-3-5-10;1-2-19-10(18)9-4-7(11(12,13)14)3-8(16-9)5-15-6-17;1-2-18-10(17)9-4-7(11(12,13)14)3-8-5-15-6-16(8)9;1-2-17-9(16)8-4-6(10(11,12)13)3-7(5-14)15-8;2*10-9(11,12)6-1-7-3-13-5-14(7)8(2-6)4-15;1-2-4-6-5-3-1;;;;;;;1-5(2,3)4;;;1-2;;;;/h2-8H,9H2,1H3;6-10,14,21H,1-5H2;3-4,6H,2,5H2,1H3,(H,15,17);3-6H,2H2,1H3;3-4H,2,5,14H2,1H3;1-3,5,15H,4H2;1-5H;1H,2-6H2;5*1H4;;;1H;;1-2H2;;1H2;;/q;;;;;;;-1;;;;;;;;;+2;;+1;;2*-1
InChIKeyHRWUKICKFUMOOZ-UHFFFAOYSA-N
MW2321.87 g/mol
LogP20.50
Rot. Bonds17

About CID 158072096

CID 158072096 (PubChem CID 158072096) has the molecular formula C94H112BCl4F21MgN15NaO15P and a molecular weight of 2321.87 g/mol.

Molecular Properties

Compound NameCID 158072096
PubChem CID158072096
Molecular FormulaC94H112BCl4F21MgN15NaO15P
Molecular Weight2321.87 g/mol
Exact Mass2318.65
IUPAC Name—
SMILESC.C.C.C.C.CC(=O)c1cc(CN2C(=O)c3ccccc3C2=O)cc(C(F)(F)F)c1.CCOC(=O)c1cc(C(F)(F)F)cc(CN)n1.CCOC(=O)c1cc(C(F)(F)F)cc(CNC=O)n1.CCOC(=O)c1cc(C(F)(F)F)cc2cncn12.Cl.NN.O.O=Cc1cc(C(F)(F)F)cc2cncn12.O=P(Cl)(Cl)Cl.OC(c1cc(C(F)(F)F)cc2cncn12)C1CCCCC1.OCc1cc(C(F)(F)F)cc2cncn12.[B].[CH-]1CCCCC1.[H-].[H-].[Mg+2].[Na+]
InChIInChI=1S/C18H12F3NO3.C15H17F3N2O.C11H11F3N2O3.C11H9F3N2O2.C10H11F3N2O2.C9H7F3N2O.C9H5F3N2O.C6H11.5CH4.B.Cl3OP.ClH.Mg.H4N2.Na.H2O.2H/c1-10(23)12-6-11(7-13(8-12)18(19,20)21)9-22-16(24)14-4-2-3-5-15(14)17(22)25;16-15(17,18)11-6-12-8-19-9-20(12)13(7-11)14(21)10-4-2-1-3-5-10;1-2-19-10(18)9-4-7(11(12,13)14)3-8(16-9)5-15-6-17;1-2-18-10(17)9-4-7(11(12,13)14)3-8-5-15-6-16(8)9;1-2-17-9(16)8-4-6(10(11,12)13)3-7(5-14)15-8;2*10-9(11,12)6-1-7-3-13-5-14(7)8(2-6)4-15;1-2-4-6-5-3-1;;;;;;;1-5(2,3)4;;;1-2;;;;/h2-8H,9H2,1H3;6-10,14,21H,1-5H2;3-4,6H,2,5H2,1H3,(H,15,17);3-6H,2H2,1H3;3-4H,2,5,14H2,1H3;1-3,5,15H,4H2;1-5H;1H,2-6H2;5*1H4;;;1H;;1-2H2;;1H2;;/q;;;;;;;-1;;;;;;;;;+2;;+1;;2*-1
InChIKeyHRWUKICKFUMOOZ-UHFFFAOYSA-N
XLogP20.50
TPSA441.59 Ų
H-Bond Donors6
H-Bond Acceptors27
Rotatable Bonds17
Heavy Atoms153
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002321.87
LogP ≤ 520.50
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 158072096?
The IUPAC name of CID 158072096 (CID 158072096) is not available.
What is the SMILES notation for CID 158072096?
The canonical SMILES for CID 158072096 is C.C.C.C.C.CC(=O)c1cc(CN2C(=O)c3ccccc3C2=O)cc(C(F)(F)F)c1.CCOC(=O)c1cc(C(F)(F)F)cc(CN)n1.CCOC(=O)c1cc(C(F)(F)F)cc(CNC=O)n1.CCOC(=O)c1cc(C(F)(F)F)cc2cncn12.Cl.NN.O.O=Cc1cc(C(F)(F)F)cc2cncn12.O=P(Cl)(Cl)Cl.OC(c1cc(C(F)(F)F)cc2cncn12)C1CCCCC1.OCc1cc(C(F)(F)F)cc2cncn12.[B].[CH-]1CCCCC1.[H-].[H-].[Mg+2].[Na+].
What is the InChIKey of CID 158072096?
The InChIKey is HRWUKICKFUMOOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3NO3.C15H17F3N2O.C11H11F3N2O3.C11H9F3N2O2.C10H11F3N2O2.C9H7F3N2O.C9H5F3N2O.C6H11.5CH4.B.Cl3OP.ClH.Mg.H4N2.Na.H2O.2H/c1-10(23)12-6-11(7-13(8-12)18(19,20)21)9-22-16(24)14-4-2-3-5-15(14)17(22)25;16-15(17,18)11-6-12-8-19-9-20(12)13(7-11)14(21)10-4-2-1-3-5-10;1-2-19-10(18)9-4-7(11(12,13)14)3-8(16-9)5-15-6-17;1-2-18-10(17)9-4-7(11(12,13)14)3-8-5-15-6-16(8)9;1-2-17-9(16)8-4-6(10(11,12)13)3-7(5-14)15-8;2*10-9(11,12)6-1-7-3-13-5-14(7)8(2-6)4-15;1-2-4-6-5-3-1;;;;;;;1-5(2,3)4;;;1-2;;;;/h2-8H,9H2,1H3;6-10,14,21H,1-5H2;3-4,6H,2,5H2,1H3,(H,15,17);3-6H,2H2,1H3;3-4H,2,5,14H2,1H3;1-3,5,15H,4H2;1-5H;1H,2-6H2;5*1H4;;;1H;;1-2H2;;1H2;;/q;;;;;;;-1;;;;;;;;;+2;;+1;;2*-1.
What are the key properties of CID 158072096?
CID 158072096 has a molecular weight of 2321.87 g/mol, XLogP of 20.50, 17 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158072096 is sourced from PubChem (CID 158072096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).