CID 161181485

C43H48B2ClF12N9NaO10 — CID 161181485

IUPAC—
SMILESCCO.CCO.CCOC(=O)c1ccnc(C(F)(F)F)n1.Cc1c(C(=O)N[C@H](C(=O)OCc2ccnc(C(F)(F)F)n2)C(C)C)ccc2c1B(O)OC2.FC(F)(F)c1nccc(Cl)n1.OCc1ccnc(C(F)(F)F)n1.[B].[H-].[Na+]
InChIInChI=1S/C20H21BF3N3O5.C8H7F3N2O2.C6H5F3N2O.C5H2ClF3N2.2C2H6O.B.Na.H/c1-10(2)16(18(29)31-9-13-6-7-25-19(26-13)20(22,23)24)27-17(28)14-5-4-12-8-32-21(30)15(12)11(14)3;1-2-15-6(14)5-3-4-12-7(13-5)8(9,10)11;7-6(8,9)5-10-2-1-4(3-12)11-5;6-3-1-2-10-4(11-3)5(7,8)9;2*1-2-3;;;/h4-7,10,16,30H,8-9H2,1-3H3,(H,27,28);3-4H,2H2,1H3;1-2,12H,3H2;1-2H;2*3H,2H2,1H3;;;/q;;;;;;;+1;-1/t16-;;;;;;;;/m0......../s1
InChIKeyZPRLWAWVJMWJMR-VENFITFUSA-N
MW1158.95 g/mol
LogP3.06
Rot. Bonds9

About CID 161181485

CID 161181485 (PubChem CID 161181485) has the molecular formula C43H48B2ClF12N9NaO10 and a molecular weight of 1158.95 g/mol.

Molecular Properties

Compound NameCID 161181485
PubChem CID161181485
Molecular FormulaC43H48B2ClF12N9NaO10
Molecular Weight1158.95 g/mol
Exact Mass1158.31
IUPAC Name—
SMILESCCO.CCO.CCOC(=O)c1ccnc(C(F)(F)F)n1.Cc1c(C(=O)N[C@H](C(=O)OCc2ccnc(C(F)(F)F)n2)C(C)C)ccc2c1B(O)OC2.FC(F)(F)c1nccc(Cl)n1.OCc1ccnc(C(F)(F)F)n1.[B].[H-].[Na+]
InChIInChI=1S/C20H21BF3N3O5.C8H7F3N2O2.C6H5F3N2O.C5H2ClF3N2.2C2H6O.B.Na.H/c1-10(2)16(18(29)31-9-13-6-7-25-19(26-13)20(22,23)24)27-17(28)14-5-4-12-8-32-21(30)15(12)11(14)3;1-2-15-6(14)5-3-4-12-7(13-5)8(9,10)11;7-6(8,9)5-10-2-1-4(3-12)11-5;6-3-1-2-10-4(11-3)5(7,8)9;2*1-2-3;;;/h4-7,10,16,30H,8-9H2,1-3H3,(H,27,28);3-4H,2H2,1H3;1-2,12H,3H2;1-2H;2*3H,2H2,1H3;;;/q;;;;;;;+1;-1/t16-;;;;;;;;/m0......../s1
InChIKeyZPRLWAWVJMWJMR-VENFITFUSA-N
XLogP3.06
TPSA274.97 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds9
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001158.95
LogP ≤ 53.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 161181485?
The IUPAC name of CID 161181485 (CID 161181485) is not available.
What is the SMILES notation for CID 161181485?
The canonical SMILES for CID 161181485 is CCO.CCO.CCOC(=O)c1ccnc(C(F)(F)F)n1.Cc1c(C(=O)N[C@H](C(=O)OCc2ccnc(C(F)(F)F)n2)C(C)C)ccc2c1B(O)OC2.FC(F)(F)c1nccc(Cl)n1.OCc1ccnc(C(F)(F)F)n1.[B].[H-].[Na+].
What is the InChIKey of CID 161181485?
The InChIKey is ZPRLWAWVJMWJMR-VENFITFUSA-N. The full InChI is InChI=1S/C20H21BF3N3O5.C8H7F3N2O2.C6H5F3N2O.C5H2ClF3N2.2C2H6O.B.Na.H/c1-10(2)16(18(29)31-9-13-6-7-25-19(26-13)20(22,23)24)27-17(28)14-5-4-12-8-32-21(30)15(12)11(14)3;1-2-15-6(14)5-3-4-12-7(13-5)8(9,10)11;7-6(8,9)5-10-2-1-4(3-12)11-5;6-3-1-2-10-4(11-3)5(7,8)9;2*1-2-3;;;/h4-7,10,16,30H,8-9H2,1-3H3,(H,27,28);3-4H,2H2,1H3;1-2,12H,3H2;1-2H;2*3H,2H2,1H3;;;/q;;;;;;;+1;-1/t16-;;;;;;;;/m0......../s1.
What are the key properties of CID 161181485?
CID 161181485 has a molecular weight of 1158.95 g/mol, XLogP of 3.06, 9 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161181485 is sourced from PubChem (CID 161181485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).