CID 167566993

C48H45BCl4N4NaO6 — CID 167566993

IUPAC—
SMILESO=CCc1cc(C(=O)c2ccc(Cl)cc2)ccc1N1CC[C@H](Oc2ncccc2Cl)C1.OCCc1cc(C(O)c2ccc(Cl)cc2)ccc1N1CC[C@H](Oc2ncccc2Cl)C1.[B].[H-].[Na+]
InChIInChI=1S/C24H24Cl2N2O3.C24H20Cl2N2O3.B.Na.H/c2*25-19-6-3-16(4-7-19)23(30)18-5-8-22(17(14-18)10-13-29)28-12-9-20(15-28)31-24-21(26)2-1-11-27-24;;;/h1-8,11,14,20,23,29-30H,9-10,12-13,15H2;1-8,11,13-14,20H,9-10,12,15H2;;;/q;;;+1;-1/t20-,23?;20-;;;/m00.../s1
InChIKeyVXLUQDZMDNKJFO-APKOMSNZSA-N
MW949.52 g/mol
LogP6.42
Rot. Bonds14

About CID 167566993

CID 167566993 (PubChem CID 167566993) has the molecular formula C48H45BCl4N4NaO6 and a molecular weight of 949.52 g/mol.

Molecular Properties

Compound NameCID 167566993
PubChem CID167566993
Molecular FormulaC48H45BCl4N4NaO6
Molecular Weight949.52 g/mol
Exact Mass947.21
IUPAC Name—
SMILESO=CCc1cc(C(=O)c2ccc(Cl)cc2)ccc1N1CC[C@H](Oc2ncccc2Cl)C1.OCCc1cc(C(O)c2ccc(Cl)cc2)ccc1N1CC[C@H](Oc2ncccc2Cl)C1.[B].[H-].[Na+]
InChIInChI=1S/C24H24Cl2N2O3.C24H20Cl2N2O3.B.Na.H/c2*25-19-6-3-16(4-7-19)23(30)18-5-8-22(17(14-18)10-13-29)28-12-9-20(15-28)31-24-21(26)2-1-11-27-24;;;/h1-8,11,14,20,23,29-30H,9-10,12-13,15H2;1-8,11,13-14,20H,9-10,12,15H2;;;/q;;;+1;-1/t20-,23?;20-;;;/m00.../s1
InChIKeyVXLUQDZMDNKJFO-APKOMSNZSA-N
XLogP6.42
TPSA125.32 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500949.52
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze CID 167566993 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 167566993?
The IUPAC name of CID 167566993 (CID 167566993) is not available.
What is the SMILES notation for CID 167566993?
The canonical SMILES for CID 167566993 is O=CCc1cc(C(=O)c2ccc(Cl)cc2)ccc1N1CC[C@H](Oc2ncccc2Cl)C1.OCCc1cc(C(O)c2ccc(Cl)cc2)ccc1N1CC[C@H](Oc2ncccc2Cl)C1.[B].[H-].[Na+].
What is the InChIKey of CID 167566993?
The InChIKey is VXLUQDZMDNKJFO-APKOMSNZSA-N. The full InChI is InChI=1S/C24H24Cl2N2O3.C24H20Cl2N2O3.B.Na.H/c2*25-19-6-3-16(4-7-19)23(30)18-5-8-22(17(14-18)10-13-29)28-12-9-20(15-28)31-24-21(26)2-1-11-27-24;;;/h1-8,11,14,20,23,29-30H,9-10,12-13,15H2;1-8,11,13-14,20H,9-10,12,15H2;;;/q;;;+1;-1/t20-,23?;20-;;;/m00.../s1.
What are the key properties of CID 167566993?
CID 167566993 has a molecular weight of 949.52 g/mol, XLogP of 6.42, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167566993 is sourced from PubChem (CID 167566993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).