CID 139150064

C30H32N10O9Pd2-6 — CID 139150064

IUPAC—
SMILESO.O.O.O=[N+]([O-])[O-].[H]/N=c1\cccc[n-]1.[NH-]c1ccccn1.[O-]N([O-])[O-].[Pd].[Pd].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
InChIInChI=1S/2C10H8N2.2C5H5N2.2NO3.3H2O.2Pd/c2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;2*6-5-3-1-2-4-7-5;2*2-1(3)4;;;;;/h2*1-8H;2*1-4H,(H-,6,7);;;3*1H2;;/q;;2*-1;-3;-1;;;;;
InChIKeyYALCUEVJIGCVGC-UHFFFAOYSA-N
MW889.49 g/mol
LogP3.24
Rot. Bonds2

About CID 139150064

CID 139150064 (PubChem CID 139150064) has the molecular formula C30H32N10O9Pd2-6 and a molecular weight of 889.49 g/mol.

Molecular Properties

Compound NameCID 139150064
PubChem CID139150064
Molecular FormulaC30H32N10O9Pd2-6
Molecular Weight889.49 g/mol
Exact Mass888.05
IUPAC Name—
SMILESO.O.O.O=[N+]([O-])[O-].[H]/N=c1\cccc[n-]1.[NH-]c1ccccn1.[O-]N([O-])[O-].[Pd].[Pd].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
InChIInChI=1S/2C10H8N2.2C5H5N2.2NO3.3H2O.2Pd/c2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;2*6-5-3-1-2-4-7-5;2*2-1(3)4;;;;;/h2*1-8H;2*1-4H,(H-,6,7);;;3*1H2;;/q;;2*-1;-3;-1;;;;;
InChIKeyYALCUEVJIGCVGC-UHFFFAOYSA-N
XLogP3.24
TPSA359.32 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds2
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500889.49
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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 139150064?
The IUPAC name of CID 139150064 (CID 139150064) is not available.
What is the SMILES notation for CID 139150064?
The canonical SMILES for CID 139150064 is O.O.O.O=[N+]([O-])[O-].[H]/N=c1\cccc[n-]1.[NH-]c1ccccn1.[O-]N([O-])[O-].[Pd].[Pd].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.
What is the InChIKey of CID 139150064?
The InChIKey is YALCUEVJIGCVGC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H8N2.2C5H5N2.2NO3.3H2O.2Pd/c2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;2*6-5-3-1-2-4-7-5;2*2-1(3)4;;;;;/h2*1-8H;2*1-4H,(H-,6,7);;;3*1H2;;/q;;2*-1;-3;-1;;;;;.
What are the key properties of CID 139150064?
CID 139150064 has a molecular weight of 889.49 g/mol, XLogP of 3.24, 2 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139150064 is sourced from PubChem (CID 139150064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).