bis((2,6-dimethylphenyl)-(2-methanidylphenyl)azanide);ethane;bis(propyl-(2,4,6-trimethylphenyl)azanide);zirconium

C78H124N4Zr4-20 — CID 158363093

About bis((2,6-dimethylphenyl)-(2-methanidylphenyl)azanide);ethane;bis(propyl-(2,4,6-trimethylphenyl)azanide);zirconium

bis((2,6-dimethylphenyl)-(2-methanidylphenyl)azanide);ethane;bis(propyl-(2,4,6-trimethylphenyl)azanide);zirconium (PubChem CID 158363093) has the molecular formula C78H124N4Zr4-20 and a molecular weight of 1482.77 g/mol. Its IUPAC name is bis((2,6-dimethylphenyl)-(2-methanidylphenyl)azanide);ethane;bis(propyl-(2,4,6-trimethylphenyl)azanide);zirconium.

Molecular Properties

• Compound Name: bis((2,6-dimethylphenyl)-(2-methanidylphenyl)azanide);ethane;bis(propyl-(2,4,6-trimethylphenyl)azanide);zirconium
• PubChem CID: 158363093
• Molecular Formula: C78H124N4Zr4-20
• Molecular Weight: 1482.77 g/mol
• Exact Mass: 1476.61
• IUPAC Name: bis((2,6-dimethylphenyl)-(2-methanidylphenyl)azanide);ethane;bis(propyl-(2,4,6-trimethylphenyl)azanide);zirconium
• SMILES: [CH2-]C.[CH2-]C.[CH2-]C.[CH2-]C.[CH2-]C.[CH2-]C.[CH2-]C.[CH2-]C.[CH2-]C.[CH2-]C.[CH2-]C.[CH2-]C.[CH2-]CC[N-]c1c(C)cc(C)cc1C.[CH2-]CC[N-]c1c(C)cc(C)cc1C.[CH2-]c1ccccc1[N-]c1c(C)cccc1C.[CH2-]c1ccccc1[N-]c1c(C)cccc1C.[Zr].[Zr].[Zr].[Zr]
• InChI: InChI=1S/2C15H15N.2C12H17N.12C2H5.4Zr/c2*1-11-7-4-5-10-14(11)16-15-12(2)8-6-9-13(15)3;2*1-5-6-13-12-10(3)7-9(2)8-11(12)4;12*1-2;;;;/h2*4-10H,1H2,2-3H3;2*7-8H,1,5-6H2,2-4H3;12*1H2,2H3;;;;/q4*-2;12*-1
• InChIKey: LJXOTWUSGRDAAQ-UHFFFAOYSA-N
• XLogP: 27.40
• TPSA: 56.40 Ų
• Rotatable Bonds: 10
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1482.77
LogP ≤ 5	27.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis((2,6-dimethylphenyl)-(2-methanidylphenyl)azanide);ethane;bis(propyl-(2,4,6-trimethylphenyl)azanide);zirconium?

The IUPAC name of bis((2,6-dimethylphenyl)-(2-methanidylphenyl)azanide);ethane;bis(propyl-(2,4,6-trimethylphenyl)azanide);zirconium (CID 158363093) is bis((2,6-dimethylphenyl)-(2-methanidylphenyl)azanide);ethane;bis(propyl-(2,4,6-trimethylphenyl)azanide);zirconium.

What is the SMILES notation for bis((2,6-dimethylphenyl)-(2-methanidylphenyl)azanide);ethane;bis(propyl-(2,4,6-trimethylphenyl)azanide);zirconium?

The canonical SMILES for bis((2,6-dimethylphenyl)-(2-methanidylphenyl)azanide);ethane;bis(propyl-(2,4,6-trimethylphenyl)azanide);zirconium is [CH2-]C.[CH2-]C.[CH2-]C.[CH2-]C.[CH2-]C.[CH2-]C.[CH2-]C.[CH2-]C.[CH2-]C.[CH2-]C.[CH2-]C.[CH2-]C.[CH2-]CC[N-]c1c(C)cc(C)cc1C.[CH2-]CC[N-]c1c(C)cc(C)cc1C.[CH2-]c1ccccc1[N-]c1c(C)cccc1C.[CH2-]c1ccccc1[N-]c1c(C)cccc1C.[Zr].[Zr].[Zr].[Zr].

What is the InChIKey of bis((2,6-dimethylphenyl)-(2-methanidylphenyl)azanide);ethane;bis(propyl-(2,4,6-trimethylphenyl)azanide);zirconium?

The InChIKey is LJXOTWUSGRDAAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H15N.2C12H17N.12C2H5.4Zr/c2*1-11-7-4-5-10-14(11)16-15-12(2)8-6-9-13(15)3;2*1-5-6-13-12-10(3)7-9(2)8-11(12)4;12*1-2;;;;/h2*4-10H,1H2,2-3H3;2*7-8H,1,5-6H2,2-4H3;12*1H2,2H3;;;;/q4*-2;12*-1;;;;.

What are the key properties of bis((2,6-dimethylphenyl)-(2-methanidylphenyl)azanide);ethane;bis(propyl-(2,4,6-trimethylphenyl)azanide);zirconium?

bis((2,6-dimethylphenyl)-(2-methanidylphenyl)azanide);ethane;bis(propyl-(2,4,6-trimethylphenyl)azanide);zirconium has a molecular weight of 1482.77 g/mol, XLogP of 27.40, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for bis((2,6-dimethylphenyl)-(2-methanidylphenyl)azanide);ethane;bis(propyl-(2,4,6-trimethylphenyl)azanide);zirconium is sourced from PubChem (CID 158363093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).