CID 159320707

C46H47BCl2F2N8NaO6 — CID 159320707

IUPAC—
SMILESCC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccccc12.CC(O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccccc12.[B].[H-].[Na+]
InChIInChI=1S/C23H24ClFN4O3.C23H22ClFN4O3.B.Na.H/c2*1-14(30)23-17-6-2-3-8-19(17)29(27-23)13-21(32)28(16-9-10-16)12-20(31)26-11-15-5-4-7-18(24)22(15)25;;;/h2-8,14,16,30H,9-13H2,1H3,(H,26,31);2-8,16H,9-13H2,1H3,(H,26,31);;;/q;;;+1;-1
InChIKeyDUGMOWZVEUYZRI-UHFFFAOYSA-N
MW950.64 g/mol
LogP3.26
Rot. Bonds16

About CID 159320707

CID 159320707 (PubChem CID 159320707) has the molecular formula C46H47BCl2F2N8NaO6 and a molecular weight of 950.64 g/mol.

Molecular Properties

Compound NameCID 159320707
PubChem CID159320707
Molecular FormulaC46H47BCl2F2N8NaO6
Molecular Weight950.64 g/mol
Exact Mass949.30
IUPAC Name—
SMILESCC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccccc12.CC(O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccccc12.[B].[H-].[Na+]
InChIInChI=1S/C23H24ClFN4O3.C23H22ClFN4O3.B.Na.H/c2*1-14(30)23-17-6-2-3-8-19(17)29(27-23)13-21(32)28(16-9-10-16)12-20(31)26-11-15-5-4-7-18(24)22(15)25;;;/h2-8,14,16,30H,9-13H2,1H3,(H,26,31);2-8,16H,9-13H2,1H3,(H,26,31);;;/q;;;+1;-1
InChIKeyDUGMOWZVEUYZRI-UHFFFAOYSA-N
XLogP3.26
TPSA171.76 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms66
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500950.64
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze CID 159320707 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 159320707?
The IUPAC name of CID 159320707 (CID 159320707) is not available.
What is the SMILES notation for CID 159320707?
The canonical SMILES for CID 159320707 is CC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccccc12.CC(O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccccc12.[B].[H-].[Na+].
What is the InChIKey of CID 159320707?
The InChIKey is DUGMOWZVEUYZRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClFN4O3.C23H22ClFN4O3.B.Na.H/c2*1-14(30)23-17-6-2-3-8-19(17)29(27-23)13-21(32)28(16-9-10-16)12-20(31)26-11-15-5-4-7-18(24)22(15)25;;;/h2-8,14,16,30H,9-13H2,1H3,(H,26,31);2-8,16H,9-13H2,1H3,(H,26,31);;;/q;;;+1;-1.
What are the key properties of CID 159320707?
CID 159320707 has a molecular weight of 950.64 g/mol, XLogP of 3.26, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159320707 is sourced from PubChem (CID 159320707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).