CID 159527446

C103H52N6O6Pd2 — CID 159527446

About CID 159527446

CID 159527446 (PubChem CID 159527446) has the molecular formula C103H52N6O6Pd2 and a molecular weight of 1682.42 g/mol.

Molecular Properties

• Compound Name: CID 159527446
• PubChem CID: 159527446
• Molecular Formula: C103H52N6O6Pd2
• Molecular Weight: 1682.42 g/mol
• Exact Mass: 1680.20
• IUPAC Name: —
• SMILES: C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.CC(=O)O.CC(=O)O.Cc1cc(Oc2[c-]c3c(cc2)c2ccccc2n2c4ccccc4nc32)[c-]c(-c2ccccn2)c1.Cc1cc(Oc2ccc3c4ccccc4n4c5ccccc5nc4c3c2)cc(-c2ccccn2)c1.[Pd+2].[Pd]
• InChI: InChI=1S/C37H4.C31H21N3O.C31H19N3O.2C2H4O2.2Pd/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;2*1-20-16-21(27-9-6-7-15-32-27)18-23(17-20)35-22-13-14-24-25-8-2-4-11-29(25)34-30-12-5-3-10-28(30)33-31(34)26(24)19-22;2*1-2(3)4;;/h1H,2H3;2-19H,1H3;2-17H,1H3;2*1H3,(H,3,4);;/q;;-2;;;;+2
• InChIKey: RZPDCFKPUDWKKJ-UHFFFAOYSA-N
• XLogP: 16.39
• TPSA: 153.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1682.42
LogP ≤ 5	16.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 159527446?

The IUPAC name of CID 159527446 (CID 159527446) is not available.

What is the SMILES notation for CID 159527446?

The canonical SMILES for CID 159527446 is C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.CC(=O)O.CC(=O)O.Cc1cc(Oc2[c-]c3c(cc2)c2ccccc2n2c4ccccc4nc32)[c-]c(-c2ccccn2)c1.Cc1cc(Oc2ccc3c4ccccc4n4c5ccccc5nc4c3c2)cc(-c2ccccn2)c1.[Pd+2].[Pd].

What is the InChIKey of CID 159527446?

The InChIKey is RZPDCFKPUDWKKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H4.C31H21N3O.C31H19N3O.2C2H4O2.2Pd/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;2*1-20-16-21(27-9-6-7-15-32-27)18-23(17-20)35-22-13-14-24-25-8-2-4-11-29(25)34-30-12-5-3-10-28(30)33-31(34)26(24)19-22;2*1-2(3)4;;/h1H,2H3;2-19H,1H3;2-17H,1H3;2*1H3,(H,3,4);;/q;;-2;;;;+2.

What are the key properties of CID 159527446?

CID 159527446 has a molecular weight of 1682.42 g/mol, XLogP of 16.39, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159527446 is sourced from PubChem (CID 159527446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).