CID 158635909

C58H65BF6N4NaO8 — CID 158635909

IUPAC—
SMILESCOC(=O)c1ccc(C(=O)CN2C(=O)C(c3cccc(C(F)(F)F)c3)=NC23CCC(C(C)(C)C)CC3)cc1.COC(=O)c1ccc(C(O)CN2C(=O)C(c3cccc(C(F)(F)F)c3)=NC23CCC(C(C)(C)C)CC3)cc1.[B].[H-].[Na+]
InChIInChI=1S/C29H33F3N2O4.C29H31F3N2O4.B.Na.H/c2*1-27(2,3)21-12-14-28(15-13-21)33-24(20-6-5-7-22(16-20)29(30,31)32)25(36)34(28)17-23(35)18-8-10-19(11-9-18)26(37)38-4;;;/h5-11,16,21,23,35H,12-15,17H2,1-4H3;5-11,16,21H,12-15,17H2,1-4H3;;;/q;;;+1;-1
InChIKeyRAFYBGUHPKLREK-UHFFFAOYSA-N
MW1093.97 g/mol
LogP8.46
Rot. Bonds10

About CID 158635909

CID 158635909 (PubChem CID 158635909) has the molecular formula C58H65BF6N4NaO8 and a molecular weight of 1093.97 g/mol.

Molecular Properties

Compound NameCID 158635909
PubChem CID158635909
Molecular FormulaC58H65BF6N4NaO8
Molecular Weight1093.97 g/mol
Exact Mass1093.47
IUPAC Name—
SMILESCOC(=O)c1ccc(C(=O)CN2C(=O)C(c3cccc(C(F)(F)F)c3)=NC23CCC(C(C)(C)C)CC3)cc1.COC(=O)c1ccc(C(O)CN2C(=O)C(c3cccc(C(F)(F)F)c3)=NC23CCC(C(C)(C)C)CC3)cc1.[B].[H-].[Na+]
InChIInChI=1S/C29H33F3N2O4.C29H31F3N2O4.B.Na.H/c2*1-27(2,3)21-12-14-28(15-13-21)33-24(20-6-5-7-22(16-20)29(30,31)32)25(36)34(28)17-23(35)18-8-10-19(11-9-18)26(37)38-4;;;/h5-11,16,21,23,35H,12-15,17H2,1-4H3;5-11,16,21H,12-15,17H2,1-4H3;;;/q;;;+1;-1
InChIKeyRAFYBGUHPKLREK-UHFFFAOYSA-N
XLogP8.46
TPSA155.24 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001093.97
LogP ≤ 58.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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 158635909?
The IUPAC name of CID 158635909 (CID 158635909) is not available.
What is the SMILES notation for CID 158635909?
The canonical SMILES for CID 158635909 is COC(=O)c1ccc(C(=O)CN2C(=O)C(c3cccc(C(F)(F)F)c3)=NC23CCC(C(C)(C)C)CC3)cc1.COC(=O)c1ccc(C(O)CN2C(=O)C(c3cccc(C(F)(F)F)c3)=NC23CCC(C(C)(C)C)CC3)cc1.[B].[H-].[Na+].
What is the InChIKey of CID 158635909?
The InChIKey is RAFYBGUHPKLREK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3N2O4.C29H31F3N2O4.B.Na.H/c2*1-27(2,3)21-12-14-28(15-13-21)33-24(20-6-5-7-22(16-20)29(30,31)32)25(36)34(28)17-23(35)18-8-10-19(11-9-18)26(37)38-4;;;/h5-11,16,21,23,35H,12-15,17H2,1-4H3;5-11,16,21H,12-15,17H2,1-4H3;;;/q;;;+1;-1.
What are the key properties of CID 158635909?
CID 158635909 has a molecular weight of 1093.97 g/mol, XLogP of 8.46, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158635909 is sourced from PubChem (CID 158635909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).