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 Name	CID 159752192
PubChem CID	159752192
Molecular Formula	C67H72BBrCl7F5MgN12NaO11
Molecular Weight	1702.56 g/mol
Exact Mass	1697.22
IUPAC Name	—
SMILES	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+]
InChI	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
InChIKey	NDLXZVNBKPFXFT-UHFFFAOYSA-M
XLogP	9.06
TPSA	281.77 Å²
H-Bond Donors	4
H-Bond Acceptors	21
Rotatable Bonds	16
Heavy Atoms	106
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1702.56
LogP ≤ 5	9.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

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'}

Related Compounds

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).