CID 172936037

C46H43BCl2N6NaO8 — CID 172936037

IUPAC—
SMILESCNC(=O)/C(=N/OC)c1ccccc1COc1ncc(C(=O)c2ccccc2)cc1Cl.CNC(=O)/C(=N/OC)c1ccccc1COc1ncc(C(O)c2ccccc2)cc1Cl.[B].[H-].[Na+]
InChIInChI=1S/C23H22ClN3O4.C23H20ClN3O4.B.Na.H/c2*1-25-22(29)20(27-30-2)18-11-7-6-10-16(18)14-31-23-19(24)12-17(13-26-23)21(28)15-8-4-3-5-9-15;;;/h3-13,21,28H,14H2,1-2H3,(H,25,29);3-13H,14H2,1-2H3,(H,25,29);;;/q;;;+1;-1/b2*27-20+;;;
InChIKeyGLCWZJCDEUFLPU-JSVVEEAYSA-N
MW912.59 g/mol
LogP3.87
Rot. Bonds16

About CID 172936037

CID 172936037 (PubChem CID 172936037) has the molecular formula C46H43BCl2N6NaO8 and a molecular weight of 912.59 g/mol.

Molecular Properties

Compound NameCID 172936037
PubChem CID172936037
Molecular FormulaC46H43BCl2N6NaO8
Molecular Weight912.59 g/mol
Exact Mass911.25
IUPAC Name—
SMILESCNC(=O)/C(=N/OC)c1ccccc1COc1ncc(C(=O)c2ccccc2)cc1Cl.CNC(=O)/C(=N/OC)c1ccccc1COc1ncc(C(O)c2ccccc2)cc1Cl.[B].[H-].[Na+]
InChIInChI=1S/C23H22ClN3O4.C23H20ClN3O4.B.Na.H/c2*1-25-22(29)20(27-30-2)18-11-7-6-10-16(18)14-31-23-19(24)12-17(13-26-23)21(28)15-8-4-3-5-9-15;;;/h3-13,21,28H,14H2,1-2H3,(H,25,29);3-13H,14H2,1-2H3,(H,25,29);;;/q;;;+1;-1/b2*27-20+;;;
InChIKeyGLCWZJCDEUFLPU-JSVVEEAYSA-N
XLogP3.87
TPSA182.92 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500912.59
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 172936037?
The IUPAC name of CID 172936037 (CID 172936037) is not available.
What is the SMILES notation for CID 172936037?
The canonical SMILES for CID 172936037 is CNC(=O)/C(=N/OC)c1ccccc1COc1ncc(C(=O)c2ccccc2)cc1Cl.CNC(=O)/C(=N/OC)c1ccccc1COc1ncc(C(O)c2ccccc2)cc1Cl.[B].[H-].[Na+].
What is the InChIKey of CID 172936037?
The InChIKey is GLCWZJCDEUFLPU-JSVVEEAYSA-N. The full InChI is InChI=1S/C23H22ClN3O4.C23H20ClN3O4.B.Na.H/c2*1-25-22(29)20(27-30-2)18-11-7-6-10-16(18)14-31-23-19(24)12-17(13-26-23)21(28)15-8-4-3-5-9-15;;;/h3-13,21,28H,14H2,1-2H3,(H,25,29);3-13H,14H2,1-2H3,(H,25,29);;;/q;;;+1;-1/b2*27-20+;;;.
What are the key properties of CID 172936037?
CID 172936037 has a molecular weight of 912.59 g/mol, XLogP of 3.87, 16 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172936037 is sourced from PubChem (CID 172936037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).