2,4-ditert-butyl-6-phenylazanidylphenolate;bis(phenyl(pyridin-2-yl)diazene);ruthenium(3+);toluene;perchlorate

C49H51ClN7O5Ru — CID 139127174

IUPAC2,4-ditert-butyl-6-phenylazanidylphenolate;bis(phenyl(pyridin-2-yl)diazene);ruthenium(3+);toluene;perchlorate
SMILESCC(C)(C)c1cc([N-]c2ccccc2)c([O-])c(C(C)(C)C)c1.Cc1ccccc1.[O-][Cl+3]([O-])([O-])[O-].[Ru+3].c1ccc(/N=N/c2ccccn2)cc1.c1ccc(/N=N/c2ccccn2)cc1
InChIInChI=1S/C20H26NO.2C11H9N3.C7H8.ClHO4.Ru/c1-19(2,3)14-12-16(20(4,5)6)18(22)17(13-14)21-15-10-8-7-9-11-15;2*1-2-6-10(7-3-1)13-14-11-8-4-5-9-12-11;1-7-5-3-2-4-6-7;2-1(3,4)5;/h7-13,22H,1-6H3;2*1-9H;2-6H,1H3;(H,2,3,4,5);/q-1;;;;;+3/p-2/b;2*14-13+;;;
InChIKeyMCUWKEUGWXEYJX-DJMRAWDOSA-L
MW954.51 g/mol
LogP9.92
Rot. Bonds6

About 2,4-ditert-butyl-6-phenylazanidylphenolate;bis(phenyl(pyridin-2-yl)diazene);ruthenium(3+);toluene;perchlorate

2,4-ditert-butyl-6-phenylazanidylphenolate;bis(phenyl(pyridin-2-yl)diazene);ruthenium(3+);toluene;perchlorate (PubChem CID 139127174) has the molecular formula C49H51ClN7O5Ru and a molecular weight of 954.51 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-phenylazanidylphenolate;bis(phenyl(pyridin-2-yl)diazene);ruthenium(3+);toluene;perchlorate.

Molecular Properties

Compound Name2,4-ditert-butyl-6-phenylazanidylphenolate;bis(phenyl(pyridin-2-yl)diazene);ruthenium(3+);toluene;perchlorate
PubChem CID139127174
Molecular FormulaC49H51ClN7O5Ru
Molecular Weight954.51 g/mol
Exact Mass954.27
IUPAC Name2,4-ditert-butyl-6-phenylazanidylphenolate;bis(phenyl(pyridin-2-yl)diazene);ruthenium(3+);toluene;perchlorate
SMILESCC(C)(C)c1cc([N-]c2ccccc2)c([O-])c(C(C)(C)C)c1.Cc1ccccc1.[O-][Cl+3]([O-])([O-])[O-].[Ru+3].c1ccc(/N=N/c2ccccn2)cc1.c1ccc(/N=N/c2ccccn2)cc1
InChIInChI=1S/C20H26NO.2C11H9N3.C7H8.ClHO4.Ru/c1-19(2,3)14-12-16(20(4,5)6)18(22)17(13-14)21-15-10-8-7-9-11-15;2*1-2-6-10(7-3-1)13-14-11-8-4-5-9-12-11;1-7-5-3-2-4-6-7;2-1(3,4)5;/h7-13,22H,1-6H3;2*1-9H;2-6H,1H3;(H,2,3,4,5);/q-1;;;;;+3/p-2/b;2*14-13+;;;
InChIKeyMCUWKEUGWXEYJX-DJMRAWDOSA-L
XLogP9.92
TPSA204.62 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500954.51
LogP ≤ 59.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

Benzene;4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;2,4-ditert-butyl-6-[2,6-di(propan-2-yl)phenyl]azanidylphenolate;nickel(2+)
CID 139047678
2,4-Ditert-butyl-6-phenylazanidylphenolate;osmium(2+);bis(phenyl(pyridin-2-yl)diazene)
CID 139135938
2,4-Ditert-butyl-6-(3,5-dichlorophenyl)azanidylphenolate;osmium(2+);bis(phenyl(pyridin-2-yl)diazene)
CID 139135939
2,4-Ditert-butyl-6-(3,5-dimethoxyphenyl)azanidylphenolate;osmium(2+);bis(phenyl(pyridin-2-yl)diazene)
CID 139135940
2,4-Ditert-butyl-6-(3,5-ditert-butylphenyl)azanidylphenolate;osmium(2+);bis(phenyl(pyridin-2-yl)diazene)
CID 139135941
Bis(2-azanidyl-4,6-ditert-butylphenolate);carbon monoxide;2,4-ditert-butyl-6-(pyridin-2-yldiazenyl)phenolate;rhenium
CID 139136017
Manganese(2+);bis(10-(pyridin-2-yldiazenyl)phenanthren-9-olate)
CID 139140410
Nickel(2+);oxolane;bis(10-(pyridin-2-yldiazenyl)phenanthren-9-olate)
CID 139140411
2-(2-Oxidophenyl)phenolate;bis(phenyl(pyridin-2-yl)diazene);ruthenium(2+)
CID 139141168
Bis(2,4-ditert-butyl-6-(pyridin-2-yldiazenyl)phenolate);molybdenum;bis(oxygen(2-))
CID 139142974
Chromium(2+);bis(2,4-ditert-butyl-6-(pyridin-2-yldiazenyl)phenolate)
CID 139142975
Chromium(3+);bis(2,4-ditert-butyl-6-(pyridin-2-yldiazenyl)phenolate);triiodide
CID 139142976

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-phenylazanidylphenolate;bis(phenyl(pyridin-2-yl)diazene);ruthenium(3+);toluene;perchlorate?
The IUPAC name of 2,4-ditert-butyl-6-phenylazanidylphenolate;bis(phenyl(pyridin-2-yl)diazene);ruthenium(3+);toluene;perchlorate (CID 139127174) is 2,4-ditert-butyl-6-phenylazanidylphenolate;bis(phenyl(pyridin-2-yl)diazene);ruthenium(3+);toluene;perchlorate.
What is the SMILES notation for 2,4-ditert-butyl-6-phenylazanidylphenolate;bis(phenyl(pyridin-2-yl)diazene);ruthenium(3+);toluene;perchlorate?
The canonical SMILES for 2,4-ditert-butyl-6-phenylazanidylphenolate;bis(phenyl(pyridin-2-yl)diazene);ruthenium(3+);toluene;perchlorate is CC(C)(C)c1cc([N-]c2ccccc2)c([O-])c(C(C)(C)C)c1.Cc1ccccc1.[O-][Cl+3]([O-])([O-])[O-].[Ru+3].c1ccc(/N=N/c2ccccn2)cc1.c1ccc(/N=N/c2ccccn2)cc1.
What is the InChIKey of 2,4-ditert-butyl-6-phenylazanidylphenolate;bis(phenyl(pyridin-2-yl)diazene);ruthenium(3+);toluene;perchlorate?
The InChIKey is MCUWKEUGWXEYJX-DJMRAWDOSA-L. The full InChI is InChI=1S/C20H26NO.2C11H9N3.C7H8.ClHO4.Ru/c1-19(2,3)14-12-16(20(4,5)6)18(22)17(13-14)21-15-10-8-7-9-11-15;2*1-2-6-10(7-3-1)13-14-11-8-4-5-9-12-11;1-7-5-3-2-4-6-7;2-1(3,4)5;/h7-13,22H,1-6H3;2*1-9H;2-6H,1H3;(H,2,3,4,5);/q-1;;;;;+3/p-2/b;2*14-13+;;;.
What are the key properties of 2,4-ditert-butyl-6-phenylazanidylphenolate;bis(phenyl(pyridin-2-yl)diazene);ruthenium(3+);toluene;perchlorate?
2,4-ditert-butyl-6-phenylazanidylphenolate;bis(phenyl(pyridin-2-yl)diazene);ruthenium(3+);toluene;perchlorate has a molecular weight of 954.51 g/mol, XLogP of 9.92, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-6-phenylazanidylphenolate;bis(phenyl(pyridin-2-yl)diazene);ruthenium(3+);toluene;perchlorate is sourced from PubChem (CID 139127174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).