CID 157131302

C52H51BF4N4NaO12 — CID 157131302

IUPAC—
SMILESCC(C)(C)c1cc2cc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2n1CC(=O)C(=O)O.CC(C)(C)c1cc2cc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2n1CC(O)C(=O)O.[B].[H-].[Na+]
InChIInChI=1S/C26H26F2N2O6.C26H24F2N2O6.B.Na.H/c2*1-24(2,3)21-11-14-10-16(5-6-17(14)30(21)13-18(31)22(32)33)29-23(34)25(8-9-25)15-4-7-19-20(12-15)36-26(27,28)35-19;;;/h4-7,10-12,18,31H,8-9,13H2,1-3H3,(H,29,34)(H,32,33);4-7,10-12H,8-9,13H2,1-3H3,(H,29,34)(H,32,33);;;/q;;;+1;-1
InChIKeyBOXNJGLHAXZELL-UHFFFAOYSA-N
MW1033.79 g/mol
LogP5.70
Rot. Bonds12

About CID 157131302

CID 157131302 (PubChem CID 157131302) has the molecular formula C52H51BF4N4NaO12 and a molecular weight of 1033.79 g/mol.

Molecular Properties

Compound NameCID 157131302
PubChem CID157131302
Molecular FormulaC52H51BF4N4NaO12
Molecular Weight1033.79 g/mol
Exact Mass1033.34
IUPAC Name—
SMILESCC(C)(C)c1cc2cc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2n1CC(=O)C(=O)O.CC(C)(C)c1cc2cc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2n1CC(O)C(=O)O.[B].[H-].[Na+]
InChIInChI=1S/C26H26F2N2O6.C26H24F2N2O6.B.Na.H/c2*1-24(2,3)21-11-14-10-16(5-6-17(14)30(21)13-18(31)22(32)33)29-23(34)25(8-9-25)15-4-7-19-20(12-15)36-26(27,28)35-19;;;/h4-7,10-12,18,31H,8-9,13H2,1-3H3,(H,29,34)(H,32,33);4-7,10-12H,8-9,13H2,1-3H3,(H,29,34)(H,32,33);;;/q;;;+1;-1
InChIKeyBOXNJGLHAXZELL-UHFFFAOYSA-N
XLogP5.70
TPSA216.88 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001033.79
LogP ≤ 55.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 157131302?
The IUPAC name of CID 157131302 (CID 157131302) is not available.
What is the SMILES notation for CID 157131302?
The canonical SMILES for CID 157131302 is CC(C)(C)c1cc2cc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2n1CC(=O)C(=O)O.CC(C)(C)c1cc2cc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2n1CC(O)C(=O)O.[B].[H-].[Na+].
What is the InChIKey of CID 157131302?
The InChIKey is BOXNJGLHAXZELL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N2O6.C26H24F2N2O6.B.Na.H/c2*1-24(2,3)21-11-14-10-16(5-6-17(14)30(21)13-18(31)22(32)33)29-23(34)25(8-9-25)15-4-7-19-20(12-15)36-26(27,28)35-19;;;/h4-7,10-12,18,31H,8-9,13H2,1-3H3,(H,29,34)(H,32,33);4-7,10-12H,8-9,13H2,1-3H3,(H,29,34)(H,32,33);;;/q;;;+1;-1.
What are the key properties of CID 157131302?
CID 157131302 has a molecular weight of 1033.79 g/mol, XLogP of 5.70, 12 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157131302 is sourced from PubChem (CID 157131302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).