CID 139238701

C25H20N2O6Pd — CID 139238701

IUPAC—
SMILESCc1ccccc1N1[C]N(c2ccccc2C)C=C1.O=C1C=CC(=O)O1.O=C1C=CC(=O)O1.[Pd]
InChIInChI=1S/C17H16N2.2C4H2O3.Pd/c1-14-7-3-5-9-16(14)18-11-12-19(13-18)17-10-6-4-8-15(17)2;2*5-3-1-2-4(6)7-3;/h3-12H,1-2H3;2*1-2H;
InChIKeyXYNGHXLXYBPRQK-UHFFFAOYSA-N
MW550.86 g/mol
LogP3.35
Rot. Bonds2

About CID 139238701

CID 139238701 (PubChem CID 139238701) has the molecular formula C25H20N2O6Pd and a molecular weight of 550.86 g/mol.

Molecular Properties

Compound NameCID 139238701
PubChem CID139238701
Molecular FormulaC25H20N2O6Pd
Molecular Weight550.86 g/mol
Exact Mass550.04
IUPAC Name—
SMILESCc1ccccc1N1[C]N(c2ccccc2C)C=C1.O=C1C=CC(=O)O1.O=C1C=CC(=O)O1.[Pd]
InChIInChI=1S/C17H16N2.2C4H2O3.Pd/c1-14-7-3-5-9-16(14)18-11-12-19(13-18)17-10-6-4-8-15(17)2;2*5-3-1-2-4(6)7-3;/h3-12H,1-2H3;2*1-2H;
InChIKeyXYNGHXLXYBPRQK-UHFFFAOYSA-N
XLogP3.35
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.86
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze CID 139238701 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 139238701?
The IUPAC name of CID 139238701 (CID 139238701) is not available.
What is the SMILES notation for CID 139238701?
The canonical SMILES for CID 139238701 is Cc1ccccc1N1[C]N(c2ccccc2C)C=C1.O=C1C=CC(=O)O1.O=C1C=CC(=O)O1.[Pd].
What is the InChIKey of CID 139238701?
The InChIKey is XYNGHXLXYBPRQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2.2C4H2O3.Pd/c1-14-7-3-5-9-16(14)18-11-12-19(13-18)17-10-6-4-8-15(17)2;2*5-3-1-2-4(6)7-3;/h3-12H,1-2H3;2*1-2H;.
What are the key properties of CID 139238701?
CID 139238701 has a molecular weight of 550.86 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139238701 is sourced from PubChem (CID 139238701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).