CID 159369235

C58H63BCl2F6N12NaO8 — CID 159369235

IUPAC—
SMILESCC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccc(NC(=O)N3CCCC(F)(F)C3)cc12.CC(O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccc(NC(=O)N3CCCC(F)(F)C3)cc12.[B].[H-].[Na+]
InChIInChI=1S/C29H32ClF3N6O4.C29H30ClF3N6O4.B.Na.H/c2*1-17(40)27-21-12-19(35-28(43)37-11-3-10-29(32,33)16-37)6-9-23(21)39(36-27)15-25(42)38(20-7-8-20)14-24(41)34-13-18-4-2-5-22(30)26(18)31;;;/h2,4-6,9,12,17,20,40H,3,7-8,10-11,13-16H2,1H3,(H,34,41)(H,35,43);2,4-6,9,12,20H,3,7-8,10-11,13-16H2,1H3,(H,34,41)(H,35,43);;;/q;;;+1;-1
InChIKeyFJJDFMWSXVUJCG-UHFFFAOYSA-N
MW1274.91 g/mol
LogP5.79
Rot. Bonds18

About CID 159369235

CID 159369235 (PubChem CID 159369235) has the molecular formula C58H63BCl2F6N12NaO8 and a molecular weight of 1274.91 g/mol.

Molecular Properties

Compound NameCID 159369235
PubChem CID159369235
Molecular FormulaC58H63BCl2F6N12NaO8
Molecular Weight1274.91 g/mol
Exact Mass1273.42
IUPAC Name—
SMILESCC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccc(NC(=O)N3CCCC(F)(F)C3)cc12.CC(O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccc(NC(=O)N3CCCC(F)(F)C3)cc12.[B].[H-].[Na+]
InChIInChI=1S/C29H32ClF3N6O4.C29H30ClF3N6O4.B.Na.H/c2*1-17(40)27-21-12-19(35-28(43)37-11-3-10-29(32,33)16-37)6-9-23(21)39(36-27)15-25(42)38(20-7-8-20)14-24(41)34-13-18-4-2-5-22(30)26(18)31;;;/h2,4-6,9,12,17,20,40H,3,7-8,10-11,13-16H2,1H3,(H,34,41)(H,35,43);2,4-6,9,12,20H,3,7-8,10-11,13-16H2,1H3,(H,34,41)(H,35,43);;;/q;;;+1;-1
InChIKeyFJJDFMWSXVUJCG-UHFFFAOYSA-N
XLogP5.79
TPSA236.44 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001274.91
LogP ≤ 55.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

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 159369235?
The IUPAC name of CID 159369235 (CID 159369235) is not available.
What is the SMILES notation for CID 159369235?
The canonical SMILES for CID 159369235 is CC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccc(NC(=O)N3CCCC(F)(F)C3)cc12.CC(O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccc(NC(=O)N3CCCC(F)(F)C3)cc12.[B].[H-].[Na+].
What is the InChIKey of CID 159369235?
The InChIKey is FJJDFMWSXVUJCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClF3N6O4.C29H30ClF3N6O4.B.Na.H/c2*1-17(40)27-21-12-19(35-28(43)37-11-3-10-29(32,33)16-37)6-9-23(21)39(36-27)15-25(42)38(20-7-8-20)14-24(41)34-13-18-4-2-5-22(30)26(18)31;;;/h2,4-6,9,12,17,20,40H,3,7-8,10-11,13-16H2,1H3,(H,34,41)(H,35,43);2,4-6,9,12,20H,3,7-8,10-11,13-16H2,1H3,(H,34,41)(H,35,43);;;/q;;;+1;-1.
What are the key properties of CID 159369235?
CID 159369235 has a molecular weight of 1274.91 g/mol, XLogP of 5.79, 18 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159369235 is sourced from PubChem (CID 159369235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).