bis(2-azanidyl-4,6-ditert-butylphenolate);carbon monoxide;2,4-ditert-butyl-6-(pyridin-2-yldiazenyl)phenolate;rhenium

C48H66N5O4Re-5 — CID 139136017

About bis(2-azanidyl-4,6-ditert-butylphenolate);carbon monoxide;2,4-ditert-butyl-6-(pyridin-2-yldiazenyl)phenolate;rhenium

bis(2-azanidyl-4,6-ditert-butylphenolate);carbon monoxide;2,4-ditert-butyl-6-(pyridin-2-yldiazenyl)phenolate;rhenium (PubChem CID 139136017) has the molecular formula C48H66N5O4Re-5 and a molecular weight of 963.29 g/mol. Its IUPAC name is bis(2-azanidyl-4,6-ditert-butylphenolate);carbon monoxide;2,4-ditert-butyl-6-(pyridin-2-yldiazenyl)phenolate;rhenium.

Molecular Properties

• Compound Name: bis(2-azanidyl-4,6-ditert-butylphenolate);carbon monoxide;2,4-ditert-butyl-6-(pyridin-2-yldiazenyl)phenolate;rhenium
• PubChem CID: 139136017
• Molecular Formula: C48H66N5O4Re-5
• Molecular Weight: 963.29 g/mol
• Exact Mass: 963.47
• IUPAC Name: bis(2-azanidyl-4,6-ditert-butylphenolate);carbon monoxide;2,4-ditert-butyl-6-(pyridin-2-yldiazenyl)phenolate;rhenium
• SMILES: CC(C)(C)c1cc(/N=N/c2ccccn2)c([O-])c(C(C)(C)C)c1.CC(C)(C)c1cc([NH-])c([O-])c(C(C)(C)C)c1.CC(C)(C)c1cc([NH-])c([O-])c(C(C)(C)C)c1.[C-]#[O+].[Re]
• InChI: InChI=1S/C19H25N3O.2C14H22NO.CO.Re/c1-18(2,3)13-11-14(19(4,5)6)17(23)15(12-13)21-22-16-9-7-8-10-20-16;2*1-13(2,3)9-7-10(14(4,5)6)12(16)11(15)8-9;1-2;/h7-12,23H,1-6H3;2*7-8,15-16H,1-6H3;;/q;2*-1;;/p-3/b22-21+
• InChIKey: RNJDUMUWHRSWGZ-LUAAAXEOSA-K
• XLogP: 13.20
• TPSA: 174.29 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	963.29
LogP ≤ 5	13.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(2-azanidyl-4,6-ditert-butylphenolate);carbon monoxide;2,4-ditert-butyl-6-(pyridin-2-yldiazenyl)phenolate;rhenium?

The IUPAC name of bis(2-azanidyl-4,6-ditert-butylphenolate);carbon monoxide;2,4-ditert-butyl-6-(pyridin-2-yldiazenyl)phenolate;rhenium (CID 139136017) is bis(2-azanidyl-4,6-ditert-butylphenolate);carbon monoxide;2,4-ditert-butyl-6-(pyridin-2-yldiazenyl)phenolate;rhenium.

What is the SMILES notation for bis(2-azanidyl-4,6-ditert-butylphenolate);carbon monoxide;2,4-ditert-butyl-6-(pyridin-2-yldiazenyl)phenolate;rhenium?

The canonical SMILES for bis(2-azanidyl-4,6-ditert-butylphenolate);carbon monoxide;2,4-ditert-butyl-6-(pyridin-2-yldiazenyl)phenolate;rhenium is CC(C)(C)c1cc(/N=N/c2ccccn2)c([O-])c(C(C)(C)C)c1.CC(C)(C)c1cc([NH-])c([O-])c(C(C)(C)C)c1.CC(C)(C)c1cc([NH-])c([O-])c(C(C)(C)C)c1.[C-]#[O+].[Re].

What is the InChIKey of bis(2-azanidyl-4,6-ditert-butylphenolate);carbon monoxide;2,4-ditert-butyl-6-(pyridin-2-yldiazenyl)phenolate;rhenium?

The InChIKey is RNJDUMUWHRSWGZ-LUAAAXEOSA-K. The full InChI is InChI=1S/C19H25N3O.2C14H22NO.CO.Re/c1-18(2,3)13-11-14(19(4,5)6)17(23)15(12-13)21-22-16-9-7-8-10-20-16;2*1-13(2,3)9-7-10(14(4,5)6)12(16)11(15)8-9;1-2;/h7-12,23H,1-6H3;2*7-8,15-16H,1-6H3;;/q;2*-1;;/p-3/b22-21+;;;;.

What are the key properties of bis(2-azanidyl-4,6-ditert-butylphenolate);carbon monoxide;2,4-ditert-butyl-6-(pyridin-2-yldiazenyl)phenolate;rhenium?

bis(2-azanidyl-4,6-ditert-butylphenolate);carbon monoxide;2,4-ditert-butyl-6-(pyridin-2-yldiazenyl)phenolate;rhenium has a molecular weight of 963.29 g/mol, XLogP of 13.20, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-azanidyl-4,6-ditert-butylphenolate);carbon monoxide;2,4-ditert-butyl-6-(pyridin-2-yldiazenyl)phenolate;rhenium is sourced from PubChem (CID 139136017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).