CID 159752192

C67H72BBrCl7F5MgN12NaO11 — CID 159752192

IUPAC—
SMILESC.CCOC(=O)c1c(Cl)c(F)cc2cncn12.CCOC(=O)c1nc(CNC=O)cc(Cl)c1Cl.CCOC(=O)c1nc(CNC=O)cc(F)c1Cl.COc1c(Cl)c(F)cc2cncn12.OC(c1c(Cl)c(F)cc2cncn12)C1CCCCC1.OCc1c(Cl)c(F)cc2cncn12.[B].[Br-].[CH-]1CCCCC1.[H-].[Mg+2].[Na+]
InChIInChI=1S/C14H16ClFN2O.C10H10Cl2N2O3.C10H10ClFN2O3.C10H8ClFN2O2.2C8H6ClFN2O.C6H11.CH4.B.BrH.Mg.Na.H/c15-12-11(16)6-10-7-17-8-18(10)13(12)14(19)9-4-2-1-3-5-9;1-2-17-10(16)9-8(12)7(11)3-6(14-9)4-13-5-15;1-2-17-10(16)9-8(11)7(12)3-6(14-9)4-13-5-15;1-2-16-10(15)9-8(11)7(12)3-6-4-13-5-14(6)9;1-13-8-7(9)6(10)2-5-3-11-4-12(5)8;9-8-6(10)1-5-2-11-4-12(5)7(8)3-13;1-2-4-6-5-3-1;;;;;;/h6-9,14,19H,1-5H2;2*3,5H,2,4H2,1H3,(H,13,15);3-5H,2H2,1H3;2-4H,1H3;1-2,4,13H,3H2;1H,2-6H2;1H4;;1H;;;/q;;;;;;-1;;;;+2;+1;-1/p-1
InChIKeyNDLXZVNBKPFXFT-UHFFFAOYSA-M
MW1702.56 g/mol
LogP9.06
Rot. Bonds16

About CID 159752192

CID 159752192 (PubChem CID 159752192) has the molecular formula C67H72BBrCl7F5MgN12NaO11 and a molecular weight of 1702.56 g/mol.

Molecular Properties

Compound NameCID 159752192
PubChem CID159752192
Molecular FormulaC67H72BBrCl7F5MgN12NaO11
Molecular Weight1702.56 g/mol
Exact Mass1697.22
IUPAC Name—
SMILESC.CCOC(=O)c1c(Cl)c(F)cc2cncn12.CCOC(=O)c1nc(CNC=O)cc(Cl)c1Cl.CCOC(=O)c1nc(CNC=O)cc(F)c1Cl.COc1c(Cl)c(F)cc2cncn12.OC(c1c(Cl)c(F)cc2cncn12)C1CCCCC1.OCc1c(Cl)c(F)cc2cncn12.[B].[Br-].[CH-]1CCCCC1.[H-].[Mg+2].[Na+]
InChIInChI=1S/C14H16ClFN2O.C10H10Cl2N2O3.C10H10ClFN2O3.C10H8ClFN2O2.2C8H6ClFN2O.C6H11.CH4.B.BrH.Mg.Na.H/c15-12-11(16)6-10-7-17-8-18(10)13(12)14(19)9-4-2-1-3-5-9;1-2-17-10(16)9-8(12)7(11)3-6(14-9)4-13-5-15;1-2-17-10(16)9-8(11)7(12)3-6(14-9)4-13-5-15;1-2-16-10(15)9-8(11)7(12)3-6-4-13-5-14(6)9;1-13-8-7(9)6(10)2-5-3-11-4-12(5)8;9-8-6(10)1-5-2-11-4-12(5)7(8)3-13;1-2-4-6-5-3-1;;;;;;/h6-9,14,19H,1-5H2;2*3,5H,2,4H2,1H3,(H,13,15);3-5H,2H2,1H3;2-4H,1H3;1-2,4,13H,3H2;1H,2-6H2;1H4;;1H;;;/q;;;;;;-1;;;;+2;+1;-1/p-1
InChIKeyNDLXZVNBKPFXFT-UHFFFAOYSA-M
XLogP9.06
TPSA281.77 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds16
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001702.56
LogP ≤ 59.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1021

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'}

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Frequently Asked Questions

What is the IUPAC name of CID 159752192?
The IUPAC name of CID 159752192 (CID 159752192) is not available.
What is the SMILES notation for CID 159752192?
The canonical SMILES for CID 159752192 is C.CCOC(=O)c1c(Cl)c(F)cc2cncn12.CCOC(=O)c1nc(CNC=O)cc(Cl)c1Cl.CCOC(=O)c1nc(CNC=O)cc(F)c1Cl.COc1c(Cl)c(F)cc2cncn12.OC(c1c(Cl)c(F)cc2cncn12)C1CCCCC1.OCc1c(Cl)c(F)cc2cncn12.[B].[Br-].[CH-]1CCCCC1.[H-].[Mg+2].[Na+].
What is the InChIKey of CID 159752192?
The InChIKey is NDLXZVNBKPFXFT-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H16ClFN2O.C10H10Cl2N2O3.C10H10ClFN2O3.C10H8ClFN2O2.2C8H6ClFN2O.C6H11.CH4.B.BrH.Mg.Na.H/c15-12-11(16)6-10-7-17-8-18(10)13(12)14(19)9-4-2-1-3-5-9;1-2-17-10(16)9-8(12)7(11)3-6(14-9)4-13-5-15;1-2-17-10(16)9-8(11)7(12)3-6(14-9)4-13-5-15;1-2-16-10(15)9-8(11)7(12)3-6-4-13-5-14(6)9;1-13-8-7(9)6(10)2-5-3-11-4-12(5)8;9-8-6(10)1-5-2-11-4-12(5)7(8)3-13;1-2-4-6-5-3-1;;;;;;/h6-9,14,19H,1-5H2;2*3,5H,2,4H2,1H3,(H,13,15);3-5H,2H2,1H3;2-4H,1H3;1-2,4,13H,3H2;1H,2-6H2;1H4;;1H;;;/q;;;;;;-1;;;;+2;+1;-1/p-1.
What are the key properties of CID 159752192?
CID 159752192 has a molecular weight of 1702.56 g/mol, XLogP of 9.06, 16 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159752192 is sourced from PubChem (CID 159752192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).